Publications from Q-Chem developers and users

 

Here we list recent articles that cited either the Q-Chem 2.0 paper and/or the Q-Chem 3.0 paper and/or the Q-Chem 4 paper. Please let us know if your article(s) is missing from our list.

  • 273 articles in the year of 2016
  • 296 articles in the year of 2015
  • 273 articles in the year of 2014
  • 260 articles in the year of 2013
  • 209 articles in the year of 2012
  • 197 articles in the year of 2011
  • 206 articles in the year of 2010
  • 159 articles in the year of 2009
  • 139 articles in the year of 2008
  • 108 articles in the year of 2007
  • 107 articles in the year of 2006
  • 80 articles in the year of 2005
  • 73 articles in the year of 2004
  • 50 articles in the year of 2003
  • 25 articles in the year of 2002
  • 13 articles in the year of 2001


  • Search Q-Chem Publications:

    2016 publications
    1. Barabas, Julia; Holtzl, Tobor, Reaction of N2O and CO Catalyzed with Small Copper Clusters: Mechanism and Design, THE JOURNAL OF PHYSICAL CHEMISTRY A, 120, 8862 (2016).
    2. Grimme, Stefan; Hansen, Andreas; Brandenburg, Jan Gerit and Bannwarth, Christoph, Dispersion-Corrected Mean-Field Electronic Structure Methods, CHEMICAL REVIEWS, 116, 5105 (2016).
    3. Stein, Christopher J.; Reiher, Markus, Automated Selection of Active Orbital Spaces, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 1760 (2016).
    4. Chou, Hsien-Hsin; Reddy, Kamani Sudhir K.; Wu, Hui-Ping; Guo, Bo-Cheng; Lee, Hsuan-Wei; Diau, Eric Wei-Guang; Hsu, Chao-Ping; Yeh, Chen-Yu, Influence of Phenylethynylene of Push-Pull Zinc Porphyrins on the Photovoltaic Performance, ACS APPLIED MATERIALS \& INTERFACES, 8, 3418 (2016).
    5. Horn, Paul R.; Head-Gordon, Martin, Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations, JOURNAL OF CHEMICAL PHYSICS, 144, 3418 (2016).
    6. Urgut, O. S.; Ozturk, I. I.; Banti, C. N.; Kourkoumelis, N. and Manoli, M.; Tasiopoulos, A. J.; Hadjikakou, S. K., New antimony(III) halide complexes with dithiocarbamate ligands derived from thiuram degradation: The effect of the molecule's close contacts on in vitro cytotoxic activity, MATERIALS SCIENCE \& ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS, 58, 396 (2016).
    7. Horn, Paul R.; Mao, Yuezhi; Head-Gordon, Martin, Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies, JOURNAL OF CHEMICAL PHYSICS, 144, 396 (2016).
    8. Jennings, J.; Bassett, S. P.; Hermida-Merino, D.; Portale, G.; Bras, W.; Knight, L.; Titman, J. J.; Higuchi, T. and Jinnai, H.; Howdle, S. M., How does dense phase CO2 influence the phase behaviour of block copolymers synthesised by dispersion polymerisation?, POLYMER CHEMISTRY, 7, 905 (2016).
    9. Horn, Paul R.; Mao, Yuezhi; Head-Gordon, Martin, Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 23067 (2016).
    10. Calvo-Castro, Jesus; Warzecha, Monika; Oswald, Iain D. H. and Kennedy, Alan R.; Morris, Graeme; McLean, Andrew J.; McHugh, Callum J., Intermolecular Interactions and Energetics in the Crystalline pi-pi Stacks and Associated Model Dimer Systems of Asymmetric Halogenated Diketopyrrolopyrroles, CRYSTAL GROWTH \& DESIGN, 16, 1531 (2016).
    11. Eckshtain-Levi, Meital; Capua, Eyal; Refaely-Abramson, Sivan and Sarkar, Soumyajit; Gavrilov, Yulian; Mathew, Shinto P. and Paltiel, Yossi; Levy, Yaakov; Kronik, Leeor; Naaman, Ron, Cold denaturation induces inversion of dipole and spin transfer in chiral peptide monolayers, NATURE COMMUNICATIONS, 7, 1531 (2016).
    12. Xie, Lisi; Zhao, Qing; Jensen, Klavs F.; Kulik, Heather J., Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 2472 (2016).
    13. Kang, Hyun Suk; Esemoto, Nopondo N.; Diers, James R. and Niedzwiedzki, Dariusz M.; Greco, Jordan A.; Akhigbe, Joshua and Yu, Zhanqian; Pancholi, Chirag; Bhagavathy, Ganga Viswanathan and Nguyen, Jamie K.; Kirmaier, Christine; Birge, Robert R. and Ptaszek, Marcin; Holten, Dewey; Bocian, David F., Effects of Strong Electronic Coupling in Chlorin and Bacteriochlorin Dyads, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 379 (2016).
    14. Kohl, Bernd; Bohnwagner, Mercedes V.; Rominger, Frank and Wadepohl, Hubert; Dreuw, Andreas; Mastalerz, Michael, Attractive Dispersion Interactions Versus Steric Repulsion of tert-Butyl groups in the Crystal Packing of a D-3h-Symmetric Tris(quinoxalinophenanthrophenazine), CHEMISTRY-A EUROPEAN JOURNAL, 22, 646 (2016).
    15. Talele, Tanaji T., The ``Cyclopropyl Fragment{''} is a Versatile Player that Frequently Appears in Preclinical/Clinical Drug Molecules, JOURNAL OF MEDICINAL CHEMISTRY, 59, 8712 (2016).
    16. Ioannidis, Efthymios I.; Gani, Terry Z. H.; Kulik, Heather J., molSimplify: A toolkit for automating discovery in inorganic chemistry, JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 2106 (2016).
    17. Neuscamman, Eric, Improved Optimization for the Cluster Jastrow Antisymmetric Geminal Power and Tests on Triple-Bond Dissociations, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 3149 (2016).
    18. Bortoluzzi, Marco; Ferretti, Eleonora; Marchetti, Fabio and Pampaloni, Guido; Pinzino, Calogero; Zacchini, Stefano, Coordination Compounds of Niobium(IV) Oxide Dihalides Including the Synthesis and the Crystallographic Characterization of NHC Complexes, INORGANIC CHEMISTRY, 55, 4173 (2016).
    19. Kim, Dongwook, A theoretical understanding of the energy difference between singlet and triplet states of oligoacene molecules, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 651 (2016).
    20. Aruda, Kenneth O.; Amin, Victor A.; Thompson, Christopher M. and Lau, Bryan; Nepomnyashchii, Alexander B.; Weiss, Emily A., Description of the Adsorption and Exciton Delocalizing Properties of p-Substituted Thiophenols on CdSe Quantum Dots, LANGMUIR, 32, 3354 (2016).
    21. Suardiaz, Reynier; Jambrina, Pablo G.; Masgrau, Laura and Gonzalez-Lafont, Angels; Rosta, Edina; Lluch, Jose M., Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics/Molecular Mechanics Free Energy Simulation, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 2079 (2016).
    22. Lee, Lita; Gunby, Nathaniel R.; Crittenden, Deborah L. and Downard, Alison J., Multifunctional and Stable Monolayers on Carbon: A Simple and Reliable Method for Backfilling Sparse Layers Grafted from Protected Aryldiazonium Ions, LANGMUIR, 32, 2626 (2016).
    23. Stucchi, Mattia; Lesma, Giordano; Meneghetti, Fiorella and Rainoldi, Giulia; Sacchetti, Alessandro; Silvani, Alessandra, Organocatalytic Asymmetric Biginelli-like Reaction Involving Isatin, JOURNAL OF ORGANIC CHEMISTRY, 81, 1877 (2016).
    24. Li, Maxwell W.; Pendleton, Ian M.; Nett, Alex J.; Zimmerman, Paul M., Mechanism for Forming B,C,N,O Rings from NH3BH3 and CO2 via Reaction Discovery Computations, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 1135 (2016).
    25. Weichman, Marissa L.; DeVine, Jessalyn A.; Levine, Daniel S. and Kim, Jongjin B.; Neumark, Daniel M., Isomer-specific vibronic structure of the 9-, 1-, and 2-anthracenyl radicals via slow photoelectron velocity-map imaging, PROCEEDINGS OF THE NATIONAL ACADEMY OF AMERICA, 113, 1698 (2016).
    26. Wang, Lee-Ping; McGibbon, Robert T.; Pande, Vijay S.; Martinez, Todd J., Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 638 (2016).
    27. Gamiz-Hernandez, Ana P.; Kaila, Ville R. I., Conversion of light-energy into molecular strain in the photocycle of the photoactive yellow protein, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 2802 (2016).
    28. Mewes, Stefanie A.; Mewes, Jan-Michael; Dreuw, Andreas and Plasser, Felix, Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 2548 (2016).
    29. Kuttipillai, Padmanaban S.; Zhao, Yimu; Traverse, Christopher J.; Staples, Richard J.; Levine, Benjamin G.; Lunt, Richard R., Phosphorescent Nanocluster Light-Emitting Diodes, ADVANCED MATERIALS, 28, 320 (2016).
    30. Bortoluzzi, Marco; Ferretti, Eleonora; Marchetti, Fabio and Pampaloni, Guido; Zacchini, Stefano, Coordination complexes of niobium and tantalum pentahalides with a bulky NHC ligand, DALTON TRANSACTIONS, 45, 6939 (2016).
    31. Corr, Michael J.; Cormanich, Rodrigo A.; von Hahmann, Cortney N.; Buehl, Michael; Cordes, David B.; Slawin, Alexandra M. Z. and O'Hagan, David, Fluorine in fragrances: exploring the difluoromethylene (CF2) group as a conformational constraint in macrocyclic musk lactones, ORGANIC \& BIOMOLECULAR CHEMISTRY, 14, 211 (2016).
    32. Yang, Eunkyung; Zhang, Nuonuo; Krayer, Michael; Taniguchi, Masahiko; Diers, James R.; Kirmaier, Christine; Lindsey, Jonathan S.; Bocian, David F.; Holten, Dewey, Integration of Cyanine, Merocyanine and Styryl Dye Motifs with Synthetic Bacteriochlorins, PHOTOCHEMISTRY AND PHOTOBIOLOGY, 92, 111 (2016).
    33. Zheng, Zilong; Bredas, Jean-Luc; Coropceanu, Veaceslav, Description of the Charge Transfer States at the Pentacene/C-60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 2616 (2016).
    34. Dixon, Andrew R.; Xue, Tian; Sanov, Andrei, HOCCO versus OCCO: Comparative spectroscopy of the radical and diradical reactive intermediates, JOURNAL OF CHEMICAL PHYSICS, 144, 2616 (2016).
    35. Cao, Yixiang; Hughes, Thomas; Giesen, Dave; Halls, Mathew D.; Goldberg, Alexander; Vadicherla, Tati Reddy; Sastry, Madhavi; Patel, Bhargav; Sherman, Woody; Weisman, Andrew L. and Friesner, Richard A., Highly Efficient Implementation of Pseudospectral Time-Dependent Density-Functional Theory for the Calculation of Excitation Energies of Large Molecules, JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 1425 (2016).
    36. Venkatraman, Vishwesh; Gupta, Mayuri; Foscato, Marco; Svendsen, Hallvard F.; Jensen, Vidar R.; Alsberg, Bjorn K., Computer-aided molecular design of imidazole-based absorbents for CO2 capture, INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL, 49, 55 (2016).
    37. Plasser, Felix, Entanglement entropy of electronic excitations, JOURNAL OF CHEMICAL PHYSICS, 144, 55 (2016).
    38. Lee, Myeong H.; Geva, Eitan; Dunietz, Barry D., The Effect of Interfacial Geometry on Charge-Transfer States in the Phthalocyanine/Fullerene Organic Photovoltaic System, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 2970 (2016).
    39. Song, Chenchen; Martinez, Todd J., Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity, JOURNAL OF CHEMICAL PHYSICS, 144, 2970 (2016).
    40. Tachikawa, Hiroto, Ionization dynamics of water dimer on ice surface, SURFACE SCIENCE, 647, 1 (2016).
    41. Calvo-Castro, Jesus; Morris, Graeme; Kennedy, Alan R.; McHugh, Callum J., Effects of Fluorine Substitution on the Intermolecular Interactions, Energetics, and Packing Behavior of N-Benzyl Substituted Diketopyrrolopyrroles, CRYSTAL GROWTH \& DESIGN, 16, 2371 (2016).
    42. Dybeck, Eric C.; Konig, Gerhard; Brooks, Bernard R.; Shirts, Michael R., Comparison of Methods To Reweight from Classical Molecular Simulations to QM/MM Potentials, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 1466 (2016).
    43. Wang, Wen-Xuan; Kusari, Souvik; Laatsch, Hartmut; Golz, Christopher; Kusari, Parijat; Strohmann, Carsten; Kayser, Oliver; Spiteller, Michael, Antibacterial Azaphilones from an Endophytic Fungus, Colletotrichum sp BS4, JOURNAL OF NATURAL PRODUCTS, 79, 704 (2016).
    44. Calvo-Castro, Jesus; Warzecha, Monika; McLean, Andrew J. and McHugh, Callum J., Impact of substituent effects on the Raman spectra of structurally related N-substituted diketopyrrolopyrroles, VIBRATIONAL SPECTROSCOPY, 83, 8 (2016).
    45. Bhavaraju, Manikanthan; Phillips, Malachi; Bowman, Deborah and Aceves-Hernandez, Juan M.; Hansmann, Ulrich H. E., Binding of ACE-inhibitors to in vitro and patient-derived amyloid-beta fibril models, JOURNAL OF CHEMICAL PHYSICS, 144, 8 (2016).
    46. Li, Kunhua; Bruner, Steven D., Structure and functional analysis of the siderophore periplasmic binding protein from the fuscachelin gene cluster of Thermobifida fusca, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 84, 118 (2016).
    47. O'Brien, T. E.; Bertolani, S. J.; Tantillo, D. J.; Siegel, J. B., Mechanistically informed predictions of binding modes for carbocation intermediates of a sesquiterpene synthase reaction, CHEMICAL SCIENCE, 7, 4009 (2016).
    48. Petronilho, Elaine da Conceicao; Renno, Magdalena do Nascimento and Castro, Newton Goncalves; da Silva, Fernanda Motta R.; Pinto, Angelo da Cunha; Figueroa-Villar, Jose Daniel, Design, synthesis, and evaluation of guanylhydrazones as potential inhibitors or reactivators of acetylcholinesterase, JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY, 31, 1069 (2016).
    49. Roy, Indranil; Shin, Ji-Young; Shetty, Dinesh; Khedkar, Jayshree K.; Park, Jun Heuk; Kim, Kimoon, E-Bodipy fluorescent chemosensor for Zn2+ ion, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 331, 233 (2016).
    50. Bailey, Aaron D.; Murphy, Bryan P.; Guan, Hairong, Mechanistic Insights into Oxidative Oligomerization of p-Phenylenediamine and Resorcinol, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 8512 (2016).
    51. Knippenberg, Stefan; Gieseking, Rebecca L.; Rehn, Dirk R. and Mukhopadhyay, Sukrit; Dreuw, Andreas; Bredas, Jean-Luc, Benchmarking Post-Hartree-Fock Methods To Describe the Nonlinear Optical Properties of Polymethines: An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5465 (2016).
    52. Kuusik, I.; Tarkanovskaja, M.; Kruusma, J.; Kisand, V. and Tonisoo, A.; Lust, E.; Nommiste, E., Valence band photoelectron spectra of {[}EMIM]{[}BF4] ionic liquid vapor: Evidences of electronic relaxation, JOURNAL OF MOLECULAR LIQUIDS, 223, 939 (2016).
    53. Li, Haichen; Yaron, David J., A Least-Squares Commutator in the Iterative Subspace Method for Accelerating Self-Consistent Field Convergence, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5322 (2016).
    54. Borca, Carlos H.; Slipchenko, Lyudmila V.; Wasserman, Adam, Ground-State Charge Transfer: Lithium-Benzene and the Role of Hartree-Fock Exchange, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 8190 (2016).
    55. Pickard, Frank C.; Koenig, Gerhard; Simmonett, Andrew C.; Shao, Yihan; Brooks, Bernard R., An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations, BIOORGANIC \& MEDICINAL CHEMISTRY, 24, 4988 (2016).
    56. Punyain, Wikorn; Takahashi, Kaito, Theoretical calculation of the vibrational state dependent photodetachment spectra of X-H2O, X = F, Cl, Br, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 26970 (2016).
    57. Nourian, Saghar; Zilber, Zachary A.; Toscano, John P., Development of N-Substituted Hydroxamic Acids with Pyrazolone Leaving Groups as Nitrosocarbonyl Precursors, JOURNAL OF ORGANIC CHEMISTRY, 81, 9138 (2016).
    58. Peluso, Paola; Mamane, Victor; Aubert, Emmanuel; Dessi, Alessandro; Dallocchio, Roberto; Dore, Antonio; Pale, Patrick; Cossu, Sergio, Insights into halogen bond-driven enantioseparations, JOURNAL OF CHROMATOGRAPHY A, 1467, 228 (2016).
    59. Bianco, Christopher L.; Moore, Cathy D.; Fukuto, Jon M. and Toscano, John P., Selenols are resistant to irreversible modification by HNO, FREE RADICAL BIOLOGY AND MEDICINE, 99, 71 (2016).
    60. Quesnel, Jeffrey S.; Moncho, Salvador; Ylijoki, Kai E. O. and Torres, Gerardo Martin; Brothers, Edward N.; Bengali, Ashfaq A.; Arndtsen, Bruce A., Computational Study of the Palladium-Catalyzed Carbonylative Synthesis of Aromatic Acid Chlorides: The Synergistic Effect of PtBu3 and CO on Reductive Elimination, CHEMISTRY-A EUROPEAN JOURNAL, 22, 15107 (2016).
    61. Ren, Xinkun; O'Hanlon, Jack A.; Morris, Melloney; Robertson, Jeremy; Wong, Luet Lok, Synthesis of Imidazolidin-4-ones via a Cytochrome P450-Catalyzed Intramolecular C-H Amination, ACS CATALYSIS, 6, 6833 (2016).
    62. Zhang, Fan; Chen, Nanhao; Zhou, Jingwei; Wu, Ruibo, Protonation-Dependent Diphosphate Cleavage in FPP Cyclases and Synthases, ACS CATALYSIS, 6, 6918 (2016).
    63. Amanpour, Javad; Hu, Gongfang; Alexy, Eric J.; Mandal, Amit Kumar; Kang, Hyun Suk; Yuen, Jonathan M.; Diers, James R. and Bocian, David F.; Lindsey, Jonathan S.; Holten, Dewey, Tuning the Electronic Structure and Properties of Perylene-Porphyrin-Perylene Panchromatic Absorbers, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 7434 (2016).
    64. Park, Sun-Young; Kim, Taeg Gyum; Ajitha, Manjaly J.; Kwac, Kijeong; Lee, Young Min; Kim, Heesu; Jung, Yousung; Kwon, Oh-Hoon, The critical size of hydrogen-bonded alcohol clusters as effective Bronsted bases in solutions, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 24880 (2016).
    65. Chen, Fasheng; Zeng, Qiao; Zhuang, Wei; Liang, WanZhen, Characterizing the Structures, Spectra, and Energy Landscapes Involved in the Excited-State Proton Transfer Process of Red Fluorescent Protein LSSmKate1, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 9833 (2016).
    66. White, Justin K.; Handa, Sumit; Vankayala, Sai Lakshmana and Merkler, David J.; Woodcock, H. Lee, Thiamin Diphosphate Activation in 1-Deoxy-D-xylulose 5-Phosphate Synthase: Insights into the Mechanism and Underlying Intermolecular Interactions, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 9922 (2016).
    67. Gani, Terry Z. H.; Ioannidis, Efthymios I.; Kulik, Heather J., Computational Discovery of Hydrogen Bond Design Rules for Electrochemical Ion Separation, CHEMISTRY OF MATERIALS, 28, 6207 (2016).
    68. Mo, Yuxiang; Lei, Jiangtao; Sun, Yunxiang; Zhang, Qingwen and Wei, Guanghong, Conformational Ensemble of hIAPP Dimer: Insight into the Molecular Mechanism by which a Green Tea Extract inhibits hIAPP Aggregation, SCIENTIFIC REPORTS, 6, 6207 (2016).
    69. Fletcher, Katharyn; Bunz, Uwe H. F.; Dreuw, Andreas, Fluorescence Quenching of Benzaldehyde in Water by Hydrogen Atom Abstraction, CHEMPHYSCHEM, 17, 2650 (2016).
    70. Calvo-Castro, Jesus; Morris, Graeme; Kennedy, Alan R.; McHugh, Callum J., Fluorine Directed Two-Dimensional Cruciform pi-pi Stacking in Diketopyrrolopyrroles, CRYSTAL GROWTH \& DESIGN, 16, 5385 (2016).
    71. Dames, Enoch E.; Green, William H., The Effect of Alcohol and Carbonyl Functional Groups on the Competition between Unimolecular Decomposition and Isomerization in C-4 and C-5 Alkoxy Radicals, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 48, 544 (2016).
    72. Serobatse, Kemoabetswe R. N.; Kabanda, Mwadham M., A theoretical study on the antioxidant properties of methoxy-substituted chalcone derivatives: A case study of kanakugiol and pedicellin through their Fe (II and III) coordination ability, JOURNAL OF THEORETICAL \& COMPUTATIONAL CHEMISTRY, 15, 544 (2016).
    73. Takai, Atsuro; Chen, Zhihua; Yu, Xinge; Zhou, Nanjia; Marks, Tobin J.; Facchetti, Antonio, Annulated Thienyl-Vinylene-Thienyl Building Blocks for pi-Conjugated Copolymers: Ring Dimensions and Isomeric Structure Effects on pi-Conjugation Length and Charge Transport, CHEMISTRY OF MATERIALS, 28, 5772 (2016).
    74. Batoon, Patrick; Ren, Jianhua, Proton Affinity of Isomeric Dipeptides Containing Lysine and Non-Proteinogenic Lysine Homologues, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 7783 (2016).
    75. Lane, Joseph R.; Schroder, Sidsel D.; Saunders, Graham C. and Kjaergaard, Henrik G., Intramolecular Hydrogen Bonding in Substituted Aminoalcohols, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 6371 (2016).
    76. Sakhaee, N.; Jalili, S. A.; Darvish, F., Spherical conformational landscape shed new lights on fluxional nature of cyclopentane and its derivatives, confirmed by their Raman spectra, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1090, 193 (2016).
    77. Nguyen, Quynh L.; Spata, Vincent A.; Matsika, Spiridoula, Photophysical properties of pyrrolocytosine, a cytosine fluorescent base analogue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 20189 (2016).
    78. Markovich, Thomas; Blau, Samuel M.; Parkhill, John; Kreisbeck, Christoph; Sanders, Jacob N.; Andrade, Xavier; Aspuru-Guzik, Alan, Accelerating the computation of bath spectral densities with super-resolution, THEORETICAL CHEMISTRY ACCOUNTS, 135, 20189 (2016).
    79. Yost, Shane R.; Head-Gordon, Martin, Size consistent formulations of the perturb-then-diagonalize Moller-Plesset perturbation theory correction to non-orthogonal configuration interaction, JOURNAL OF CHEMICAL PHYSICS, 145, 20189 (2016).
    80. Chavez, Tyler A.; Liu, Yonglin; Toscano, John P., Time-Resolved Infrared (TRIR) Studies of Oxycarbonylnitrenes, JOURNAL OF ORGANIC CHEMISTRY, 81, 6320 (2016).
    81. He, Kedan; Allen, Wesley D., Conformers of Gaseous Serine, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 3571 (2016).
    82. Peeples, Craig A.; Schreckenbach, Georg, Implementation of the SM12 Solvation Model into ADF and Comparison with COSMO, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 4033 (2016).
    83. Sakon, Aya; Sekine, Akiko; Uekusa, Hidehiro, Powder Structure Analysis of Vapochromic Quinolone Antibacterial Agent Crystals, CRYSTAL GROWTH \& DESIGN, 16, 4635 (2016).
    84. Thomas, Anup; Chitumalla, Ramesh Kumar; Puyad, Avinash L. and Mohan, K. V.; Jang, Joonkyung, Computational studies of hole/electron transport in positional isomers of linear oligo-thienoacenes: Evaluation of internal reorganization energies using density functional theory, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1089, 59 (2016).
    85. Donaldson, D. James; Kroll, Jay A.; Vaida, Veronica, Gas-phase hydrolysis of triplet SO2: A possible direct route to atmospheric acid formation, SCIENTIFIC REPORTS, 6, 59 (2016).
    86. Taniguchi, Toshihide; Imoto, Mitsutaka; Takeda, Motonori and Matsumoto, Fukashi; Nakai, Takeo; Mihara, Masatoshi; Mizuno, Takumi; Nomoto, Akihiro; Ogawa, Akiya, Metal-free C-H arylation of aminoheterocycles with arylhydrazines, TETRAHEDRON, 72, 4132 (2016).
    87. Phipps, M. J. S.; Fox, T.; Tautermann, C. S.; Skylaris, C. -K., Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 3135 (2016).
    88. Stauch, Tim; Scholtes, Jan Felix; Dreuw, Andreas, Rational design of improved dienophiles for in vivo tetrazine-trans-cyclooctene ligation, CHEMICAL PHYSICS LETTERS, 654, 6 (2016).
    89. Teixeira Pires, Diego Arantes; Pereira, Wagner Luiz; Teixeira, Robson Ricardo; Figueroa-Villar, Jose Daniel; do Nascimento, Claudia Jorge, Nuclear Magnetic Resonance (NMR), Infrared (IR) and Mass Spectrometry (MS) study of keto-enol tautomerism of isobenzofuran-1(3H)-one derivatives, JOURNAL OF MOLECULAR STRUCTURE, 1113, 146 (2016).
    90. Manganaro, Nadia; Lando, Gabriele; Pisagatti, Ilenia; Notti, Anna; Pappalardo, Sebastiano; Parisi, Melchiorre F.; Gattuso, Giuseppe, Hydrophobic interactions in the formation of a complex between a polycationic water-soluble oxacalix{[}4]arene and a neutral aromatic guest, SUPRAMOLECULAR CHEMISTRY, 28, 493 (2016).
    91. Almas, Qammar L.; Keefe, Benjamin L.; Profitt, Trevor; Pearson, Jason K., Choosing an appropriate model chemistry in a big data context: Application to dative bonding, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1085, 46 (2016).
    92. Dames, Enoch E.; Rosen, Andrew S.; Weber, Bryan W.; Gao, Connie W.; Sung, Chih-Jen; Green, William H., A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation, COMBUSTION AND FLAME, 168, 310 (2016).
    93. Pan, Piin-Ruey; Lu, En-Ping; Kuo, Jer-Lai; Tsai, Ming-Kang, The Spectroscopic Features of Ionized Water Medium: Theoretical Characterization and Implication Using (H2O)(n)(+), n=3-4, Cluster Model, JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 63, 488 (2016).
    94. Stoller, R. E.; Tamm, A.; Beland, L. K.; Samolyuk, G. D. and Stocks, G. M.; Caro, A.; Slipchenko, L. V.; Osetsky, Yu N. and Aabloo, A.; Klintenberg, M.; Wang, Y., Impact of Short-Range Forces on Defect Production from High Energy Collisions, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 2871 (2016).
    95. Henley, Alice; Bound, Michelle; Besley, Elena, Effective Binding of Methane Using a Weak Hydrogen Bond, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 3701 (2016).
    96. Yoo, Ga Young; Lee, Woo Ram; Jo, Hyuna; Park, Joonho; Song, Jeong Hwa; Lim, Kwang Soo; Moon, Dohyun; Jung, Hyun; Lim, Juhyung; Han, Sang Soo; Jung, Yousung; Hong, Chang Seop, Adsorption of Carbon Dioxide on Unsaturated Metal Sites in M-2(dobpdc) Frameworks with Exceptional Structural Stability and Relation between Lewis Acidity and Adsorption Enthalpy, CHEMISTRY-A EUROPEAN JOURNAL, 22, 7444 (2016).
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    185. Fihey, Arnaud; Favennec, Anthony; Le Guennic, Boris; Jacquemin, Denis, Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio tools, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 9358 (2016).
    186. Neville, Simon P.; Kirkby, Oliver M.; Kaltsoyannis, Nikolas and Worth, Graham A.; Fielding, Helen H., Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers, NATURE COMMUNICATIONS, 7, 9358 (2016).
    187. Che, Xing; Zhang, Jun; Zhu, Yanyu; Yang, Lijiang; Quan, Hui; Gao, Yi Qin, Structural Flexibility and Conformation Features of Cyclic Dinucleotides in Aqueous Solutions, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 2670 (2016).
    188. Talbot, J.; LeBohec, S.; Mishchenko, E. G., Suppression of diffusion of hydrogen adatoms on graphene by effective adatom interaction, PHYSICAL REVIEW B, 93, 2670 (2016).
    189. Yao, Kun; Parkhill, John, Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 1139 (2016).
    190. Verma, Prakash; Perera, Ajith; Morales, Jorge A., New massively parallel linear-response coupled-cluster module in ACES III: application to static polarisabilities of closed-shell molecules and oligomers and of open-shell radicals, MOLECULAR PHYSICS, 114, 547 (2016).
    191. Chen, Yu-Ting; Hui, Kerwin; Chai, Jeng-Da, The van der Waals interactions in rare-gas dimers: the role of interparticle interactions, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 3011 (2016).
    192. Franklin, R. S. T.; Spencer, J. S.; Zoccante, A.; Thom, A. J. W., Linked coupled cluster Monte Carlo, JOURNAL OF CHEMICAL PHYSICS, 144, 3011 (2016).
    193. Burton, Hugh G. A.; Thom, Alex J. W., Holomorphic Hartree-Fock Theory: An Inherently Multireference Approach, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 167 (2016).
    194. Jain, Amber; Alguire, Ethan; Subotnik, Joseph E., An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5256 (2016).
    195. Kim, Chang Woo; Rhee, Young Min, Constructing an Interpolated Potential Energy Surface of a Large Molecule: A Case Study with Bacteriochlorophyll a Model in the Fenna-Matthews-Olson Complex, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5235 (2016).
    196. Li, Xin; Chung, Lung Wa; Li, Guohui, Multiscale Simulations on Spectral Tuning and the Photoisomerization Mechanism in Fluorescent RNA Spinach, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5453 (2016).
    197. Mao, Yuezhi; Demerdash, Omar; Head-Gordon, Martin; Head-Gordon, Teresa, Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5422 (2016).
    198. Landau, Arie; Moiseyev, Nimrod, Molecular resonances by removing complex absorbing potentials via Pade; Application to CO- and N-2(-), JOURNAL OF CHEMICAL PHYSICS, 145, 5422 (2016).
    199. Zhao, Yu; Nett, Alex J.; McNeil, Anne J.; Zimmerman, Paul M., Computational Mechanism for Initiation and Growth of Poly(3-hexylthiophene) Using Palladium N-Heterocyclic Carbene Precatalysts, MACROMOLECULES, 49, 7632 (2016).
    200. Wang, Jianping; Jang, Yoonjung; Khedkar, Jayshree K.; Koo, Jin Young; Kim, Yonghwi; Lee, Chang Jun; Rhee, Young Min; Kim, Kimoon, How Does Solvation Affect the Binding of Hydrophilic Amino Saccharides to Cucurbit{[}7]uril with Exceptional Anomeric Selectivity?, CHEMISTRY-A EUROPEAN JOURNAL, 22, 15791 (2016).
    201. Floris, S. D.; Talbot, J. J.; Wilkinson, M. J.; Herr, J. D. and Steele, R. P., Quantum molecular motion in the mixed ion-radical complex, {[}( H2O)( H2S)](+), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 27450 (2016).
    202. Komoto, Keenan T.; Kowalczyk, Tim, How Parallel Are Excited State Potential Energy Surfaces from Time-Independent and Time-Dependent DFT? A BODIPY Dye Case Study, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 8160 (2016).
    203. Peverati, Roberto; Bera, Partha P.; Lee, Timothy J. and Head-Gordon, Martin, INSIGHTS INTO HYDROCARBON CHAIN AND AROMATIC RING FORMATION IN THE INTERSTELLAR MEDIUM: COMPUTATIONAL STUDY OF THE ISOMERS OF C4H3+ C6H3+ AND C6H5+ AND THEIR FORMATION PATHWAYS, ASTROPHYSICAL JOURNAL, 830, 8160 (2016).
    204. Sadoon, Ahmed M.; Sarma, Gautam; Cunningham, Ethan M.; Tandy, Jon; Hanson-Heine, Magnus W. D.; Besley, Nicholas A.; Yang, Shengfu; Ellis, Andrew M., Infrared Spectroscopy of NaCI(CH3OH)(n) Complexes in Helium Nanodroplets, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 8085 (2016).
    205. Biswakarma, John J.; Ciocoi, Vlad; Topper, Robert Q., Energetics, Thermodynamics, and Hydrogen Bonding Diversity in Ammonium Halide Clusters, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 7924 (2016).
    206. Gonthier, Jerome F.; Sherrill, C. David, Density-fitted open-shell symmetry-adapted perturbation theory and application to pi-stacking in benzene dimer cation and ionized DNA base pair steps, JOURNAL OF CHEMICAL PHYSICS, 145, 7924 (2016).
    207. Lehtola, Susi; Parkhill, John; Head-Gordon, Martin, Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models, JOURNAL OF CHEMICAL PHYSICS, 145, 7924 (2016).
    208. Yu, Haoyu S.; Li, Shaohong L.; Truhlar, Donald G., Perspective: Kohn-Sham density functional theory descending a staircase, JOURNAL OF CHEMICAL PHYSICS, 145, 7924 (2016).
    209. Kim, Hyungjun; Goodson, III, Theodore; Zimmerman, Paul M., Achieving Accurate Reduction Potential Predictions for Anthraquinones in Water and Aprotic Solvents: Effects of Inter- and Intramolecular H-Bonding and Ion Pairing, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 22235 (2016).
    210. Maiti, Buddhadev; Manna, Arun K.; McCleese, Christopher; Doane, Tennyson L.; Chakrapani, Sudha; Burda, Clemens; Dunietz, Barry D., Photoinduced Homolytic Bond Cleavage of the Central Si-C Bond in Porphyrin Macrocycles Is a Charge Polarization Driven Process, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 7634 (2016).
    211. Besley, Nicholas A., Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5018 (2016).
    212. Fisher, Grant, Diagnostics in computational organic chemistry, FOUNDATIONS OF CHEMISTRY, 18, 241 (2016).
    213. Glover, William J.; Schwartz, Benjamin J., Short-Range Electron Correlation Stabilizes Noncavity Solvation of the Hydrated Electron, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5117 (2016).
    214. Levine, Daniel S.; Horn, Paul R.; Mao, Yuezhi; Head-Gordon, Martin, Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 4812 (2016).
    215. Vaissier, Valerie; Van Voorhis, Troy, Adiabatic Approximation in Explicit Solvent Models of RedOx Chemistry, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5111 (2016).
    216. Walters, Wendell W.; Michalski, Greg, Theoretical calculation of oxygen equilibrium isotope fractionation factors involving various NOy molecules, (OH)-O-center dot, and H2O and its implications for isotope variations in atmospheric nitrate, GEOCHIMICA ET COSMOCHIMICA ACTA, 191, 89 (2016).
    217. Yamada, Atsushi; Feng, Qingguo; Hoskins, Austin; Fenk, Kevin D.; Dunietz, Barry D., Achieving Predictive Description of Molecular Conductance by Using a Range-Separated Hybrid Functional, NANO LETTERS, 16, 6092 (2016).
    218. Cheng, Xiaolu; Talbot, Justin J.; Steele, Ryan P., Tuning vibrational mode localization with frequency windowing, JOURNAL OF CHEMICAL PHYSICS, 145, 6092 (2016).
    219. Dai, Peng; Zhang, Chi; Welborn, Matthew; Shepherd, James J. and Zhu, Tianyu; Van Voorhis, Troy; Pentelute, Bradley L., Salt Effect Accelerates Site-Selective Cysteine Bioconjugation, ACS CENTRAL SCIENCE, 2, 637 (2016).
    220. Kariuki, Victor M.; Panetier, Julien A.; Schulte, Jurgen and Sadik, Omowunmi A., Directional Templating Mechanisms of Anisotropic Nanoparticles Using Poly(pyromellitic dianhydride-p-phenylenediamine), JOURNAL OF PHYSICAL CHEMISTRY C, 120, 21027 (2016).
    221. Herr, Jonathan D.; Steele, Ryan P., Accelerating ab initio molecular dynamics simulations by linear prediction methods, CHEMICAL PHYSICS LETTERS, 661, 42 (2016).
    222. Stauch, Tim; Guenther, Benjamin; Dreuw, Andreas, Can Strained Hydrocarbons Be ``Forced{''} To Be Stable?, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 7198 (2016).
    223. Zhu, Tianyu; Van Voorhis, Troy, Charge Recombination in Phosphorescent Organic Light-Emitting Diode Host-Guest Systems through QM/MM Simulations, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 19987 (2016).
    224. Seenithurai, Sonai; Chai, Jeng-Da, Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study, SCIENTIFIC REPORTS, 6, 19987 (2016).
    225. Feng, Xintian; Casanova, David; Krylov, Anna I., Intra- and Intermolecular Singlet Fission in Covalently Linked Dimers, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 19070 (2016).
    226. Mayhall, Nicholas J., From Model Hamiltonians to ab Initio Hamiltonians and Back Again: Using Single Excitation Quantum Chemistry Methods To Find Multiexciton States in Singlet Fission Materials, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 4263 (2016).
    227. Nguyen, Triet S.; Parkhill, John, Nonradiative Relaxation in Real-Time Electronic Dynamics OSCF2: Organolead Triiodide Perovskite, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 6880 (2016).
    228. Tsai, Cheng-Cheng; Chen, Jien-Lian; Hu, Wei-Ping; Lin, Yi-Shiue; Lin, Huei-Ru; Lee, Tsai-Yun; Lee, Yuan T.; Ni, Chi-Kung and Liu, Chen-Lin, Selectivity of peptide bond dissociation on excitation of a core electron: Effects of a phenyl group, CHEMICAL PHYSICS LETTERS, 660, 60 (2016).
    229. Wang, Lei; Jakowski, Jacek; Garashchuk, Sophya; Sumpter, Bobby G., Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 4487 (2016).
    230. You, Zhi-Qiang; Herbert, John M., Reparameterization of an Accurate, Few-Parameter Implicit Solvation Model for Quantum Chemistry: Composite Method for Implicit Representation of Solvent, CMIRS v. 1.1, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 4338 (2016).
    231. Lefrancois, Daniel; Rehn, Dirk R.; Dreuw, Andreas, Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator, JOURNAL OF CHEMICAL PHYSICS, 145, 4338 (2016).
    232. Chalabala, Jan; Slavicek, Petr, Nonadiabatic dynamics of floppy hydrogen bonded complexes: the case of the ionized ammonia dimer, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 20422 (2016).
    233. Hirshberg, Barak; Gerber, R. Benny, Formation of Carbonic Acid in Impact of CO2 on Ice and Water, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 2905 (2016).
    234. York, John T., Determining the Impact of Ligand and Alkene Substituents on Bonding in Gold(I)-Alkene Complexes Supported by N-Heterocyclic Carbenes: A Computational Study, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 6064 (2016).
    235. Li, Yi-Pei; Head-Gordon, Martin; Bell, Alexis T., Theoretical Study of 4-(Hydroxymethyl)benzoic Acid Synthesis from Ethylene and 5-(Hydroxymethyl)furoic Acid Catalyzed by Sn-BEA, ACS CATALYSIS, 6, 5052 (2016).
    236. Martin-Rodriguez, Alejandro; Aravena, Daniel; Ruiz, Eliseo, DFT approaches to transport calculations in magnetic single-molecule devices, THEORETICAL CHEMISTRY ACCOUNTS, 135, 5052 (2016).
    237. Bandyopadhyay, Biswajit; Stein, Tamar; Fang, Yigang; Kostko, Oleg; White, Alec; Head-Gordon, Martin; Ahmed, Musahid, Probing Ionic Complexes of Ethylene and Acetylene with Vacuum-Ultraviolet Radiation, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 5053 (2016).
    238. Cole-Filipiak, Neil C.; Shapero, Mark; Haibach-Morris, Courtney; Neumark, Daniel M., Production and Photodissociation of the Methyl Perthiyl Radical, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 4818 (2016).
    239. Gurunathan, Pradeep Kumar; Acharya, Atanu; Ghosh, Debashree and Kosenkov, Dmytro; Kaliman, Ilya; Shao, Yihan; Krylov, Anna I.; Slipchenko, Lyudmila V., Extension of the Effective Fragment Potential Method to Macromolecules, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 6562 (2016).
    240. Abplanalp, Matthew J.; Gozem, Samer; Krylov, Anna I. and Shingledecker, Christopher N.; Herbst, Eric; Kaiser, Ralf I., A study of interstellar aldehydes and enols as tracers of a cosmic ray-driven nonequilibrium synthesis of complex organic molecules, PROCEEDINGS OF THE NATIONAL ACADEMY OF AMERICA, 113, 7727 (2016).
    241. Armengol, Pau; Gelabert, Ricard; Moreno, Miquel; Lluch, Jose M., Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 16964 (2016).
    242. Miteva, T.; Wenzel, J.; Klaiman, S.; Dreuw, A.; Gokhberg, K., X-Ray absorption spectra of microsolvated metal cations, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 16671 (2016).
    243. Tazhigulov, Ruslan N.; Bravaya, Ksenia B., Free Energies of Redox Half-Reactions from First-Principles Calculations, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 2490 (2016).
    244. Greene, Samuel M.; Shan, Xiao; Clary, David C., Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension, JOURNAL OF CHEMICAL PHYSICS, 144, 2490 (2016).
    245. Choi, Changhyeok; Yoo, Hae-Wook; Goh, Eun Mee; Cho, Soo Gyeong; Jung, Yousung, Ti(N-5)(4) as a Potential Nitrogen-Rich Stable High-Energy. Density Material, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 4249 (2016).
    246. Jedrzejewska, Beata; Zakrzewska, Anna; Mloston, Grzegorz and Budzak, Simon; Mroczynska, Karina; Grabarz, Anna M. and Kaczorowska, Malgorzata A.; Jacquemin, Denis; Osmialowski, Borys, Synthesis and Photophysical Properties of Novel Donor-Acceptor N-(Pyridin-2-yl)-Substituted Benzo(thio)amides and Their Difluoroboranyl Derivatives, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 4116 (2016).
    247. Casanova, David; Matxain, Jon M.; Ugalde, Jesus M., Plasmonic Resonances in the Al-13(-) Cluster: Quantification and Origin of Exciton Collectivity, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12742 (2016).
    248. Lauer, Timothy M.; Wood, Geoffrey P. F.; Farkas, David and Sathish, Hasige A.; Samra, Hardeep S.; Trout, Bernhardt L., Molecular Investigation of the Mechanism of Non-Enzymatic Hydrolysis of Proteins and the Predictive Algorithm for Susceptibility, BIOCHEMISTRY, 55, 3315 (2016).
    249. Chatterley, Adam S.; Lackner, Florian; Neumark, Daniel M. and Leone, Stephen R.; Gessner, Oliver, Tracking dissociation dynamics of strong-field ionized 1,2-dibromoethane with femtosecond XUV transient absorption spectroscopy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 14644 (2016).
    250. Wang, Lee-Ping; Song, Chenchen, Geometry optimization made simple with translation and rotation coordinates, JOURNAL OF CHEMICAL PHYSICS, 144, 14644 (2016).
    251. Driscoll, Eric William; Hunt, Jonathan Ryan; Dawlaty, Jahan M., Photobasicity in Quinolines: Origin and Tunability via the Substituents' Hammett Parameters, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 2093 (2016).
    252. Li, Yi-Pei; Bell, Alexis T.; Head-Gordon, Martin, Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 2861 (2016).
    253. Prager, Stefan; Zech, Alexander; Aquilante, Francesco; Dreuw, Andreas; Wesolowski, Tomasz A., First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order, JOURNAL OF CHEMICAL PHYSICS, 144, 2871 (2016).
    254. Heringa, Maarten F.; Slowik, Jay G.; Prevot, Andre S. H. and Baltensperger, Urs; Hemberger, Patrick; Bodi, Andras, Dissociative Ionization Mechanism and Appearance Energies in Adipic Acid Revealed by Imaging Photoelectron Photoion Coincidence, Selective Deuteration, and Calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 3397 (2016).
    255. Bose, Samik; Chakrabarty, Suman; Ghosh, Debashree, Effect of Solvation on Electron Detachment and Excitation Energies of a Green Fluorescent Protein Chromophore Variant, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 4410 (2016).
    256. Landau, Arie; Haritan, Idan; Kapralova-Zd'anska, Petra Ruth and Moiseyev, Nimrod, Atomic and Molecular Complex Resonances from Real Eigenvalues Using Standard (Hermitian) Electronic Structure Calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 3098 (2016).
    257. Hauser, Andreas W.; Horn, Paul R.; Head-Gordon, Martin; Bell, Alexis T., A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 10906 (2016).
    258. Bakr, Brandon W.; Sherrill, C. David, Analysis of transition state stabilization by non-covalent interactions in the Houk-List model of organocatalyzed intermolecular Aldol additions using functional-group symmetry-adapted perturbation theory, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 10297 (2016).
    259. Sarkar, Soumyajit; Kronik, Leeor, Ionisation and (de-) protonation energies of gas-phase amino acids from an optimally tuned range-separated hybrid functional, MOLECULAR PHYSICS, 114, 1218 (2016).
    260. Mak, Adrian M.; Lim, Yee Hwee; Jong, Howard; Yang, Yong and Johannes, Charles W.; Robins, Edward G.; Sullivan, Michael B., Mechanistic Insights and Implications of Dearomative Rearrangement in Copper-Free Sonogashira Cross-Coupling Catalyzed by Pd-Cy{*}Phine, ORGANOMETALLICS, 35, 1036 (2016).
    261. Bois, Juliana; Koerzdoerfer, Thomas, 0 How Bond Length Alternation and Thermal Disorder Affect the Optical Excitation Energies of pi-Conjugated Chains: A Combined Density Functional Theory and Molecular Dynamics Study, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 1872 (2016).
    262. Budzak, Simon; Laurent, Adele D.; Laurence, Christian; Medved, Miroslav; Jacquemin, Denis, Solvatochromic Shifts in UV-Vis Absorption Spectra: The Challenging Case of 4-Nitropyridine N-Oxide, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 1919 (2016).
    263. Cheng, Xiaolu; Herr, Jonathan D.; Steele, Ryan P., Accelerating Ab Initio Path Integral Simulations via Imaginary Multiple-Timestepping, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 1627 (2016).
    264. Rupakheti, Chetan; Al-Saadon, Rachael; Zhang, Yuqi; Virshup, Aaron M.; Zhang, Peng; Yang, Weitao; Beratan, David N., Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 1942 (2016).
    265. Nishima, Wataru; Mizukami, Wataru; Tanaka, Yoshiki; Ishitani, Ryuichiro; Nureki, Osamu; Sugita, Yuji, Mechanisms for Two-Step Proton Transfer Reactions in the Outward-Facing Form of MATE Transporter, BIOPHYSICAL JOURNAL, 110, 1346 (2016).
    266. Vigor, W. A.; Spencer, J. S.; Bearpark, M. J.; Thom, A. J. W., Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo, JOURNAL OF CHEMICAL PHYSICS, 144, 6526 (2016).
    267. Yao, Jianzhuang; Yuan, Yaxia; Zheng, Fang; Zhan, Chang-Guo, Unexpected Reaction Pathway for butyrylcholinesterase-catalyzed inactivation of ``hunger hormone{''} ghrelin, SCIENTIFIC REPORTS, 6, 6526 (2016).
    268. Bernardi, Marco; Grossman, Jeffrey C., Computer calculations across time and length scales in photovoltaic solar cells, ENERGY \& ENVIRONMENTAL SCIENCE, 9, 2197 (2016).
    269. Bernardi, Marco; Grossman, Jeffrey C.Kearns, F. L.; Hudson, P. S.; Boresch, S.; Woodcock, H. L.Editor = {{Voth, GA}, Computer calculations across time and length scales in photovoltaic solar cellsMethods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme CatalysisBooktitle = {{COMPUTATIONAL APPROACHES FOR STUDYING ENZYME MECHANISM, PT ASeries = {{Methods in Enzymology, ENERGY \& ENVIRONMENTAL SCIENCE, 577, 75 (2016).
    270. Laszlo, Viktor; Kowalczyk, Tim, Acene-linked covalent organic frameworks as candidate materials for singlet fission, JOURNAL OF MATERIALS CHEMISTRY A, 4, 10500 (2016).
    271. Li, Tianyang; Baum, Zachary J.; Goldberger, Joshua E., A Vanadium Chalcogenide Dicubane, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 4, 28 (2016).
    272. Tsivion, Ehud; Mason, Jarad A.; Gonzalez, Miguel. I.; Long, Jeffrey R.; Head-Gordon, Martin, A computational study of CH4 storage in porous framework materials with metalated linkers: connecting the atomistic character of CH4 binding sites to usable capacity, CHEMICAL SCIENCE, 7, 4503 (2016).
    273. Xu, Meng-xia; Khachatryan, Lavrent; Baev, Alexander; Asatryan, Rubik, Radicals from the gas-phase pyrolysis of a lignin model compound: p-coumaryl alcohol, RSC ADVANCES, 6, 62399 (2016).
    2015 publications
    1. Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Wormit, Michael; Kussmann, Joerg; Lange, Adrian W.; Behn, Andrew; Deng, Jia; Feng, Xintian; Ghosh, Debashree; Goldey, Matthew; Horn, Paul R.; Jacobson, Leif D.; Kaliman, Ilya; Khaliullin, Rustam Z.; Kus, Tomasz; Landau, Arie; Liu, Jie; Proynov, Emil I.; Rhee, Young Min; Richard, Ryan M. and Rohrdanz, Mary A.; Steele, Ryan P.; Sundstrom, Eric J. and Woodcock, III, H. Lee; Zimmerman, Paul M.; Zuev, Dmitry and Albrecht, Ben; Alguire, Ethan; Austin, Brian; Beran, Gregory J. O.; Bernard, Yves A.; Berquist, Eric; Brandhorst, Kai and Bravaya, Ksenia B.; Brown, Shawn T.; Casanova, David; Chang, Chun-Min; Chen, Yunqing; Chien, Siu Hung; Closser, Kristina D.; Crittenden, Deborah L.; Diedenhofen, Michael; DiStasio, Jr., Robert A.; Do, Hainam; Dutoi, Anthony D.; Edgar, Richard G. and Fatehi, Shervin; Fusti-Molnar, Laszlo; Ghysels, An and Golubeva-Zadorozhnaya, Anna; Gomes, Joseph; Hanson-Heine, Magnus W. D.; Harbach, Philipp H. P.; Hauser, Andreas W.; Hohenstein, Edward G.; Holden, Zachary C.; Jagau, Thomas-C.; Ji, Hyunjun; Kaduk, Benjamin; Khistyaev, Kirill; Kim, Jaehoon; Kim, Jihan; King, Rollin A.; Klunzinger, Phil; Kosenkov, Dmytro and Kowalczyk, Tim; Krauter, Caroline M.; Lao, Ka Un; Laurent, Adele D.; Lawler, Keith V.; Levchenko, Sergey V.; Lin, Ching Yeh; Liu, Fenglai; Livshits, Ester; Lochan, Rohini C. and Luenser, Arne; Manohar, Prashant; Manzer, Samuel F.; Mao, Shan-Ping; Mardirossian, Narbe; Marenich, Aleksandr V.; Maurer, Simon A.; Mayhall, Nicholas J.; Neuscamman, Eric; Oana, C. Melania; Olivares-Amaya, Roberto; O'Neill, Darragh P. and Parkhill, John A.; Perrine, Trilisa M.; Peverati, Roberto and Prociuk, Alexander; Rehn, Dirk R.; Rosta, Edina; Russ, Nicholas J.; Sharada, Shaama M.; Sharma, Sandeep; Small, David W. and Sodt, Alexander; Stein, Tamar; Stueck, David; Su, Yu-Chuan and Thom, Alex J. W.; Tsuchimochi, Takashi; Vanovschi, Vitalii and Vogt, Leslie; Vydrov, Oleg; Wang, Tao; Watson, Mark A. and Wenzel, Jan; White, Alec; Williams, Christopher F.; Yang, Jun; Yeganeh, Sina; Yost, Shane R.; You, Zhi-Qiang; Zhang, Igor Ying; Zhang, Xing; Zhao, Yan; Brooks, Bernard R.; Chan, Garnet K. L.; Chipman, Daniel M.; Cramer, Christopher J. and Goddard, III, William A.; Gordon, Mark S.; Hehre, Warren J. and Klamt, Andreas; Schaefer, III, Henry F.; Schmidt, Michael W. and Sherrill, C. David; Truhlar, Donald G.; Warshel, Arieh; Xu, Xin; Aspuru-Guzik, Alan; Baer, Roi; Bell, Alexis T.; Besley, Nicholas A.; Chai, Jeng-Da; Dreuw, Andreas; Dunietz, Barry D.; Furlani, Thomas R.; Gwaltney, Steven R.; Hsu, Chao-Ping and Jung, Yousung; Kong, Jing; Lambrecht, Daniel S.; Liang, WanZhen; Ochsenfeld, Christian; Rassolov, Vitaly A.; Slipchenko, Lyudmila V.; Subotnik, Joseph E.; Van Voorhis, Troy; Herbert, John M.; Krylov, Anna I.; Gill, Peter M. W.; Head-Gordon, Martin, Advances in molecular quantum chemistry contained in the Q-Chem 4 program package, MOLECULAR PHYSICS, 113, 184 (2015).
    2. Dreuw, Andreas; Wormit, Michael, The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 5, 82 (2015).
    3. Cheng, Lei; Assary, Rajeev S.; Qu, Xiaohui; Jain, Anubhav and Ong, Shyue Ping; Rajput, Nay Nidhi; Persson, Kristin; Curtiss, Larry A., Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6, 283 (2015).
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    5. Phipps, Maximillian J. S.; Fox, Thomas; Tautermann, Christofer S.; Skylaris, Chris-Kriton, Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns, CHEMICAL SOCIETY REVIEWS, 44, 3177 (2015).
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    292. Small, David W.; Sundstrom, Eric J.; Head-Gordon, Martin, A simple way to test for collinearity in spin symmetry broken wave functions: General theory and application to generalized Hartree Fock, JOURNAL OF CHEMICAL PHYSICS, 142, 1639 (2015).
    293. Ivanov, Maxim V.; Talipov, Marat R.; Timerghazin, Qadir K., Electrostatic point charge fitting as an inverse problem: Revealing the underlying ill-conditioning, JOURNAL OF CHEMICAL PHYSICS, 143, 5791 (2015).
    294. Godey, Matthew B.; Belzunces, Bastien; Head-Gordon, Martin, Attenuated MP2 with a Long-Range Dispersion Correction for Treating Nonbonded Interactions, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 4159 (2015).
    295. McKemmish, Laura K.; Gilbert, Andrew T. B., Accurate Electron Densities at Nuclei Using Small Ramp-Gaussian Basis Sets, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 3679 (2015).
    296. Briggs, Edward A.; Besley, Nicholas A., Density Functional Theory Based Analysis of Photoinduced Electron Transfer in a Triazacryptand Based K+ Sensor, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 2902 (2015).
    2014 publications
    1. Morrison, Adrian F.; You, Zhi-Qiang; Herbert, John M., Ab Initio Implementation of the Frenkel-Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 5366 (2014).
    2. Hiscock, Hamish G.; Thom, Alex J. W., Holomorphic Hartree-Fock Theory and Configuration Interaction, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4795 (2014).
    3. Wenzel, Jan; Wormit, Michael; Dreuw, Andreas, Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4583 (2014).
    4. Jagau, Thomas-C.; Krylov, Anna I., Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 3078 (2014).
    5. Ghosh, Sabari; Chaudhuri, Tandrima; Schmiedekamp, Ann Marie and Padmanaban, E.; Mukhopadhyay, Chhanda, A 2,2 `-bis(benzimidazolium)-dibenzo{[}24]crown{[}8] rigid pseudorotaxane system, TETRAHEDRON, 70, 6885 (2014).
    6. Wu, Cheng-Lung; Chang, Che-Hong; Chang, Yung-Ting; Chen, Chin-Ti; Chen, Chao-Tsen; Su, Chi-Jung, High efficiency non-dopant blue organic light-emitting diodes based on anthracene-based fluorophores with molecular design of charge transport and red-shifted emission proof, JOURNAL OF MATERIALS CHEMISTRY C, 2, 7188 (2014).
    7. Willems, Lianne I.; Beenakker, Thomas J. M.; Murray, Benjamin and Gagestein, Berend; van den Elst, Hans; van Rijssel, Erwin R. and Codee, Jeroen D. C.; Kallemeijn, Wouter W.; Aerts, Johannes M. F. G.; van der Marel, Gijsbert A.; Overkleeft, Herman S., Synthesis of alpha- and beta-Galactopyranose-Configured Isomers of Cyclophellitol and Cyclophellitol Aziridine, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2, 6044 (2014).
    8. El-Elimat, Tamam; Raja, Huzefa A.; Figueroa, Mario; Falkinham, III, Joseph O.; Oberlies, Nicholas H., Isochromenones, isobenzofuranone, and tetrahydronaphthalenes produced by Paraphoma radicina, a fungus isolated from a freshwater habitat, PHYTOCHEMISTRY, 104, 114 (2014).
    9. Banuelos-Hernandez, A. E.; Mendoza-Espinoza, J. A., Synthesis of the 2,3,4-triacetyl-1,6-dideoxy-L-mannose and tetracetyl-3,6-dideoxy-L-mannitol and the study of the reaction mechanism by molecular modeling, RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 84, 1450 (2014).
    10. Ou, Qi; Fatehi, Shervin; Alguire, Ethan; Shao, Yihan and Subotnik, Joseph E., Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation, JOURNAL OF CHEMICAL PHYSICS, 141, 1450 (2014).
    11. Savelyev, Alexey; MacKerell, Jr., Alexander D., Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 6742 (2014).
    12. Savelyev, Alexey; MacKerell, Jr., Alexander D., All- Atom Polarizable Force Field for DNA Based on the Classical Drude Oscillator Model, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 1219 (2014).
    13. Wijeratne, Neloni R.; Munsch, Tamara E.; Haupert, Laura J. and Wenthold, Paul G., Thermochemical studies of substituted phenylnitrenes: Enthalpies of formation of chlorophenylnitrenes, JOURNAL OF CHEMICAL THERMODYNAMICS, 73, 213 (2014).
    14. Tachikawa, Hiroto, Water-Accelerated OH Addition to Sulfur Dioxide SO2: Direct Ab Initio Molecular Dynamics (AIMD) Study, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 3230 (2014).
    15. Okuno, Tsunehisa; Umezono, Satoru, Two polymorphs of N-phenylpyridin-4-amine, JOURNAL OF MOLECULAR STRUCTURE, 1064, 88 (2014).
    16. Banuelos-Hernandez, Angel E.; Alberto Mendoza-Espinoza, Jose and Pereda-Miranda, Rogelio; Cerda-Garcia-Rojas, Carlos M., Studies of (-)-Pironetin Binding to alpha-Tubulin: Conformation, Docking, and Molecular Dynamics, JOURNAL OF ORGANIC CHEMISTRY, 79, 3752 (2014).
    17. Xu, Xuefei; Yang, Ke R.; Truhlar, Donald G., Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 2070 (2014).
    18. Laborda, Pedro; Sayago, Francisco J.; Cativiela, Carlos and Parella, Teodor; Joglar, Jesus; Clapes, Pere, Aldolase-Catalyzed Synthesis of Conformationally Constrained Iminocyclitols: Preparation of Polyhydroxylated Benzopyrrolizidines and Cyclohexapyrrolizidines, ORGANIC LETTERS, 16, 1422 (2014).
    19. Trojanowski, P.; Ploetner, J.; Gruenewald, C.; Graupner, F. F.; Slavov, C.; Reuss, A. J.; Braun, M.; Engels, J. W. and Wachtveitl, J., Photo-physical properties of 2-(1-ethynylpyrene)-adenosine: influence of hydrogen bonding on excited state properties, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 13875 (2014).
    20. Mueh, Frank; Lindorfer, Dominik; Busch, Marcel Schmidt Am and Renger, Thomas, Towards a structure-based exciton Hamiltonian for the CP29 antenna of photosystem II, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 11848 (2014).
    21. Ghosh, Sabari; Chaudhuri, Tandrima; Mukhopadhyay, Chhanda, The new threading system 2-benzyl-5,6-dimethyl-1H-benzo{[}d]imidazolium - dibenzo-24-crown-8: a model for Monte Carlo calculations incorporating an anion for the first time in threaded structures, RSC ADVANCES, 4, 18835 (2014).
    22. Lee, Yi-Ting; Chang, Yung-Ting; Lee, Meng-Ting; Chiang, Po-Hsuan; Chen, Chin-Ti; Chen, Chao-Tsen, Solution-processed bipolar small molecular host materials for single-layer blue phosphorescent organic light-emitting diodes, JOURNAL OF MATERIALS CHEMISTRY C, 2, 382 (2014).
    23. Alguire, Ethan C.; Fatehi, Shervin; Shao, Yihan; Subotnik, Joseph E., Analysis of Localized Diabatic States beyond the Condon Approximation for Excitation Energy Transfer Processes, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 11891 (2014).
    24. Matsika, Spiridoula; Feng, Xintian; Luzanov, Anatoliy V. and Krylov, Anna I., What We Can Learn from the Norms of One-Particle Density Matrices, and What We Can't: Some Results for Interstate Properties in Model Singlet Fission Systems, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 11943 (2014).
    25. Cheng, Mu-Jeng; Head-Gordon, Martin; Bell, Alexis T., How to Chemically Tailor Metal-Porphyrin-Like Active Sites on Carbon Nanotubes and Graphene for Minimal Overpotential in the Electrochemical Oxygen Evolution and Oxygen Reduction Reactions, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 29482 (2014).
    26. Tsivion, Ehud; Long, Jeffrey R.; Head-Gordon, Martin, Hydrogen Physisorption on Metal-Organic Framework Linkers and Metalated Linkers: A Computational Study of the Factors That Control Binding Strength, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 17827 (2014).
    27. Bohinski, Timothy; Tibbetts, Katharine Moore; Tarazkar, Maryam and Romanov, Dmitri A.; Matsika, Spiridoula; Levis, Robert J., Strong Field Adiabatic Ionization Prepares a Launch State for Coherent Control, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 4305 (2014).
    28. McClean, Jarrod R.; Babbush, Ryan; Love, Peter J. and Aspuru-Guzik, Alan, Exploiting Locality in Quantum Computation for Quantum Chemistry, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 4368 (2014).
    29. Hanamura, Hitoshi; Nemoto, Nobukatsu, Synthesis and optical properties of poly(tetramethylsilarylenesiloxane) derivative bearing diphenylcyclopentadithiophene moiety, POLYMER, 55, 6672 (2014).
    30. Ye, Long; Hu, Bao; El-Badri, Faris; Hudson, Brandi M. and Phuan, Puay-Wah; Verkman, A. S.; Tantillo, Dean J.; Kurth, Mark J., Delta F508-CFTR correctors: Synthesis and evaluation of thiazole-tethered imidazolones, oxazoles, oxadiazoles, and thiadiazoles, BIOORGANIC \& MEDICINAL CHEMISTRY LETTERS, 24, 5840 (2014).
    31. Konar, Arkaprabha; Shu, Yinan; Lozovoy, Vadim V.; Jackson, James E.; Levine, Benjamin G.; Dantus, Marcos, Polyatomic Molecules under Intense Femtosecond Laser Irradiation, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 11433 (2014).
    32. Mirjani, Fatemeh; Thijssen, Joseph M.; Whitesides, George M. and Ratner, Mark A., Charge Transport Across Insulating Self-Assembled Mono layers: Non-equilibrium Approaches and Modeling To Relate Current and Molecular Structure, ACS NANO, 8, 12428 (2014).
    33. Park, Jae Woo; Rhee, Young Min, Diabatic Population Matrix Formalism for Performing Molecular Mechanics Style Simulations with Multiple Electronic States, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 5238 (2014).
    34. Karst, Florian; Freund, Hannsjoerg; Maestri, Matteo and Sundmacher, Kai, Multiscale Chemical Process Design Exemplified for a PEM Fuel Cell Process, CHEMIE INGENIEUR TECHNIK, 86, 2075 (2014).
    35. Bheemaraju, Amarnath; Beattie, Jeffrey W.; Danylyuk, Yury and Rochford, Jonathan; Groysman, Stanislav, Synthesis, Structures, and Reactivity of Copper(I) Complexes Supported by a Rigid Dinucleating Ligand, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 86, 5865 (2014).
    36. Solomonik, Edgar; Matthews, Devin; Hammond, Jeff R.; Stanton, John F.; Demmel, James, A massively parallel tensor contraction framework for coupled-cluster computations, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 74, 3176 (2014).
    37. Wang, Lee-Ping; Titov, Alexey; McGibbon, Robert; Liu, Fang and Pande, Vijay S.; Martinez, Todd J., Discovering chemistry with an ab initio nanoreactor, NATURE CHEMISTRY, 6, 1044 (2014).
    38. Kozielewicz, Pawe; Tsoungas, Petros G.; Tzeli, Demeter and Petsalakis, Ioannis D.; Zloh, Mire, beta-Nitroso-o-quinone methides: potent intermediates in organic chemistry and biology. The impact of the NO group on their structure and reactivity profile: a theoretical insight, STRUCTURAL CHEMISTRY, 25, 1711 (2014).
    39. Baeppler, Stefanie A.; Plasser, Felix; Wormit, Michael; Dreuw, Andreas, Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures, PHYSICAL REVIEW A, 90, 1711 (2014).
    40. Frei, Reto; Wodrich, Matthew D.; Hari, Durga Prasad; Bonin, Pierre-Antoine; Chauvier, Clement; Waser, Jerome, Fast and Highly Chemoselective Alkynylation of Thiols with Hypervalent Iodine Reagents Enabled through a Low Energy Barrier Concerted Mechanism, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 16563 (2014).
    41. Piemontese, Luca; Fracchiolla, Giuseppe; Carrieri, Antonio and Parente, Mariagiovanna; Laghezza, Antonio; Carbonara, Giuseppe and Sblano, Sabina; Tauro, Marilena; Gilardi, Federica; Tortorella, Paolo; Lavecchia, Antonio; Crestani, Maurizio; Desvergne, Beatrice; Loiodice, Fulvio, Design, synthesis and biological evaluation of a class of bioisosteric oximes of the novel dual peroxisome proliferator-activated receptor alpha/gamma ligand LT175, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 87, 583 (2014).
    42. Bortoluzzi, Marco; Marchetti, Fabio; Pampaloni, Guido and Zacchini, Stefano, Oxido-molybdenum complexes obtained by Cl/O interchange between MoCl5 and carboxylic acids: a crystallographic, spectroscopic and computational study, DALTON TRANSACTIONS, 43, 16416 (2014).
    43. Heit, Yonaton; Beran, Gregory J. O., Exploiting Space-Group Symmetry in Fragment-Based Molecular Crystal Calculations, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 2205 (2014).
    44. Habenicht, Bradley F.; Tani, Noriyuki P.; Provorse, Makenzie R.; Isborn, Christine M., Two-electron Rabi oscillations in real-time time-dependent density-functional theory, JOURNAL OF CHEMICAL PHYSICS, 141, 2205 (2014).
    45. Pollard, Travis P.; Beck, Thomas L., The thermodynamics of proton hydration and the electrochemical surface potential of water, JOURNAL OF CHEMICAL PHYSICS, 141, 2205 (2014).
    46. MacLeod, Matthew K.; Michl, Josef, From Ordinary to Blue Emission in Peralkylated n-Oligosilanes: The Calculated Structure of Delocalized and Localized Singlet Excitons, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 10538 (2014).
    47. Spettel, Karen E.; Damrauer, Niels H., Synthesis, Electrochemical Characterization, and Photophysical Studies of Structurally Tuned Aryl-Substituted Terpyridyl Ruthenium(II) Complexes, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 10649 (2014).
    48. Rane, Kaustubh S.; Kumar, Vaibhaw; Wierzchowski, Scott; Shaik, Majeed; Errington, Jeffrey R., Liquid-Vapor Phase Behavior of Asphaltene-like Molecules, INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 53, 17833 (2014).
    49. Kosower, Edward M.; Borz, Galina, N-Alkylacylamides in Thin Films Display Infrared Spectra of 3(10)-, alpha-, and pi-Helices with Visible Static and Dynamic Growth Phases, CHEMPHYSCHEM, 15, 3598 (2014).
    50. Lee, Myeong H.; Dunietz, Barry D.; Geva, Eitan, Donor-to-Donor vs Donor-to-Acceptor Interfacial Charge Transfer States in the Phthalocyanine-Fullerene Organic Photovoltaic System, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 3810 (2014).
    51. Masiello, David J., Multiscale Theory and Simulation of Plasmon- Enhanced Molecular Optical Processes, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 114, 1413 (2014).
    52. Falceto, Andres; Casanova, David; Alemany, Pere; Alvarez, Santiago, Distortions of pi-Coordinated Arenes with Anionic Character, CHEMISTRY-A EUROPEAN JOURNAL, 20, 14674 (2014).
    53. Du, Lin; King, Jarrod B.; Cichewicz, Robert H., Chlorinated Polyketide Obtained from a Daldinia sp Treated with the Epigenetic Modifier Suberoylanilide Hydroxamic Acid, JOURNAL OF NATURAL PRODUCTS, 77, 2454 (2014).
    54. Climent, Claudia; Cabau, Lydia; Casanova, David; Wang, Peng and Palomares, Emilio, Molecular dipole, dye structure and electron lifetime relationship in efficient dye sensitized solar cells based on donor-pi-acceptor organic sensitizers, ORGANIC ELECTRONICS, 15, 3162 (2014).
    55. Hanamura, Hitoshi; Hattori, Ryoichi; Maruyama, Ryo; Nemoto, Nobukatsu, Synthesis and characterization of poly(tetramethylsilarylenesiloxane) derivatives bearing benzodithiophene moieties, REACTIVE \& FUNCTIONAL POLYMERS, 84, 60 (2014).
    56. Ferreira, N. S.; Neto, A. M. J. C.; Mota, G. V. S., Infrared Theoretical Spectra of Triolein Obtained by Density Functional Theory from a Conformational Search for Low-Energy Conformers by the Monte Carlo Method, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 2313 (2014).
    57. Mitchell, Brandon K.; Steele, Ryan P., Nuclear Motion in the sigma-Bound Regime of Metal-H-2 Complexes: {[}Mg(H-2)(n=1-6)](2+), JOURNAL OF PHYSICAL CHEMISTRY A, 118, 10057 (2014).
    58. Cagg, Brett A.; Rassolov, Vitaly A., SS(p)G: A strongly orthogonal geminal method with relaxed strong orthogonality, JOURNAL OF CHEMICAL PHYSICS, 141, 10057 (2014).
    59. Lindquist, Rebecca J.; Lefler, Kelly M.; Brown, Kristen E. and Dyar, Scott M.; Margulies, Eric A.; Young, Ryan M. and Wasielewski, Michael R., Energy Flow Dynamics within Cofacial and Slip-Stacked Perylene-3,4-dicarboximide Dimer Models of pi-Aggregates, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 14912 (2014).
    60. Peng, Wei-Tao; Chai, Jeng-Da, Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 21564 (2014).
    61. Lin, Bo-Chao; Koo, Brian T.; Clancy, Paulette; Hsu, Chao-Ping, Theoretical Investigation of Charge-Transfer Processes at Pentacene-C-60 Interface: The Importance of Triplet Charge Separation and Marcus Electron Transfer Theory, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 23605 (2014).
    62. Kumar, Vaibhaw; Rane, Kaustubh S.; Wierzchowski, Scott; Shaik, Majeed; Errington, Jeffrey R., Evaluation of the Performance of GAFF and CGenFF in the Prediction of Liquid-Vapor Saturation Properties of Naphthalene Derivatives, INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 53, 16072 (2014).
    63. Wang, Weizhou; Sun, Tao; Zhang, Yu; Wang, Yi-Bo, Substituent effects in the pi...pi interaction between graphene and benzene: An indication for the noncovalent functionalization of graphene, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1046, 64 (2014).
    64. Dauth, M.; Wiessner, M.; Feyer, V.; Schoell, A.; Puschnig, P.; Reinert, F.; Kuemmel, S., Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation, NEW JOURNAL OF PHYSICS, 16, 64 (2014).
    65. Mayhall, Nicholas J.; Head-Gordon, Martin, Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required, JOURNAL OF CHEMICAL PHYSICS, 141, 64 (2014).
    66. Nebgen, Benjamin; Slipchenko, Lyudmila V., Vibronic coupling in asymmetric bichromophores: Theory and application to diphenylmethane-d(5), JOURNAL OF CHEMICAL PHYSICS, 141, 64 (2014).
    67. Wenzel, Jan; Wormit, Michael; Dreuw, Andreas, Calculating Core-Level Excitations and X-Ray Absorption Spectra of Medium-Sized Closed-Shell Molecules with the Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 1900 (2014).
    68. Hamid, Ahmed M.; Bera, Partha P.; Lee, Timothy J.; Aziz, Saadullah G.; Alyoubi, Abdulrahman O.; El-Shall, M. Samy, Evidence for the Formation of Pyrimidine Cations from the Sequential Reactions of Hydrogen Cyanide with the Acetylene Radical Cation, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 3392 (2014).
    69. Cai, Shengxin; King, Jarrod B.; Du, Lin; Powell, Douglas R. and Cichewicz, Robert H., Bioactive Sulfur-Containing Sulochrin Dimers and Other Metabolites from an Alternaria sp Isolate from a Hawaiian Soil Sample, JOURNAL OF NATURAL PRODUCTS, 77, 2280 (2014).
    70. Milne, C. J.; Penfold, T. J.; Chergui, M., Recent experimental and theoretical developments in time-resolved X-ray spectroscopies, COORDINATION CHEMISTRY REVIEWS, 277, 44 (2014).
    71. Raimer, Bjoern; Jones, Peter G.; Lindel, Thomas, Quantum chemical calculation of F-19 NMR chemical shifts of trifluoromethyl diazirine photoproducts and precursors, JOURNAL OF FLUORINE CHEMISTRY, 166, 8 (2014).
    72. Hanulikova, Barbora; Kuritka, Ivo, Theoretical study of polaron binding energy in conformationally disrupted oligosilanes, JOURNAL OF MOLECULAR MODELING, 20, 8 (2014).
    73. Tao, Peng; Sodt, Alexander J.; Shao, Yihan; Koenig, Gerhard and Brooks, Bernard R., Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4198 (2014).
    74. Landry, Brian R.; Subotnik, Joseph E., Quantifying the Lifetime of Triplet Energy Transfer Processes in Organic Chromophores: A Case Study of 4-(2-Naphthylmethyl)benzaldehyde, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4253 (2014).
    75. Cytter, Yael; Neuhauser, Daniel; Baer, Roi, Metropolis Evaluation of the Hartree-Fock Exchange Energy, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4317 (2014).
    76. Parrish, Robert M.; Parker, Trent M.; Sherrill, C. David, Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4417 (2014).
    77. Wadey, Jack D.; Besley, Nicholas A., Quantum Chemical Calculations of X-ray Emission Spectroscopy, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4557 (2014).
    78. Chibani, Siwar; Laurent, Adele D.; Le Guennic, Boris and Jacquemin, Denis, Improving the Accuracy of Excited-State Simulations of BODIPY and Aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4574 (2014).
    79. Lin, Yan-Zuo; Yeh, Chia-Wei; Chou, Po-Ting; Watanabe, Motonori; Chang, Yu-Hsuan; Chang, Yuan Jay; Chow, Tahsin J., Benzo{[}1,2-b:4,5-b `]dithiophene and benzo{[}1,2-b:4,5-b `]difuran based organic dipolar compounds for sensitized solar cells, DYES AND PIGMENTS, 109, 81 (2014).
    80. Bozkaya, Ugur, Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Moller-Plesset perturbation theory, JOURNAL OF CHEMICAL PHYSICS, 141, 81 (2014).
    81. Manna, Arun K.; Dunietz, Barry D., Communication: Charge-transfer rate constants in zinc-porphyrin-porphyrin-derived dyads: A Fermi golden rule first-principles-based study, JOURNAL OF CHEMICAL PHYSICS, 141, 81 (2014).
    82. Li, Yi-Pei; Head-Gordon, Martin; Bell, Alexis T., Computational Study of p-Xylene Synthesis from Ethylene and 2,5-Dimethylfuran Catalyzed by H-BEA, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 22090 (2014).
    83. Collette, Florimond; Renger, Thomas; Busch, Marcel Schmidt Am, Revealing the Functional States in the Active Site of BLUF Photoreceptors from Electrochromic Shift Calculations, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 11109 (2014).
    84. Kim, Dongwook, A Theoretical Study of the Formation of Benzene Excimer: Effects of Geometry Relaxation and Spin-state Dependence, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 35, 2738 (2014).
    85. Soudackov, Alexander V.; Hammes-Schiffer, Sharon, Probing Nonadiabaticity in the Proton-Coupled Electron Transfer Reaction Catalyzed by Soybean Lipoxygenase, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 3274 (2014).
    86. Bruzzi, E.; Raggi, G.; Parajuli, R.; Stace, A. J., Experimental Binding Energies for the Metal Complexes {[}Mg(NH3)(n)](2+), {[}Ca(NH3)(n)](2+), and {[}Sr(NH3)(n)](2+) for n=4-20 Determined from Kinetic Energy Release Measurements, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 8525 (2014).
    87. Dixon, Andrew R.; Khuseynov, Dmitry; Sanov, Andrei, Heterogeneously Substituted Radicals and Carbenes: Photoelectron Imaging of the FC(H)CN- and FCCN- Anions, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 8533 (2014).
    88. Gomes, Joseph; Head-Gordon, Martin; Bell, Alexis T., Reaction Dynamics of Zeolite-Catalyzed Alkene Methylation by Methanol, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 21409 (2014).
    89. Motamarri, Phani; Gavini, Vikram, Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization, PHYSICAL REVIEW B, 90, 21409 (2014).
    90. Cheng, Xiaolu; Steele, Ryan P., Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates, JOURNAL OF CHEMICAL PHYSICS, 141, 21409 (2014).
    91. Hoffman, Gerald J.; Gurunathan, Pradeep K.; Francisco, Joseph S.; Slipchenko, Lyudmila V., Excited states of OH-(H2O)(n) clusters for n=1-4: An ab initio study, JOURNAL OF CHEMICAL PHYSICS, 141, 21409 (2014).
    92. Zhao, Yuan; Chen, Nanhao; Wu, Ruibo; Cao, Zexing, A QM/MM MD study of the pH-dependent ring-opening catalysis and lid motif flexibility in glucosamine 6-phosphate deaminase, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 18406 (2014).
    93. Lin, Yi-Shiue; Lin, Shu-Yu; Lee, Yuan T.; Tseng, Chien-Ming and Ni, Chi-Kung; Liu, Chen-Lin; Tsai, Cheng-Cheng; Chen, Jien-Lian; Hu, Wei-Ping, Core Excitation, Specific Dissociation, and the Effect of the Size of Aromatic Molecules Connected to Oxygen: Phenyl Ether and 1,3-Diphenoxybenzene, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 7803 (2014).
    94. Hauser, Andreas W.; Mardirossian, Narbe; Panetier, Julien A. and Head-Gordon, Martin; Bell, Alexis T.; Schwerdtfeger, Peter, Functionalized Graphene as a Gatekeeper for Chiral Molecules: An Alternative Concept for Chiral Separation, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53, 9957 (2014).
    95. Werling, Keith A.; Griffin, Maryanne; Hutchison, Geoffrey R. and Lambrecht, Daniel S., Piezoelectric Hydrogen Bonding: Computational Screening for a Design Rationale, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 7404 (2014).
    96. Uhlig, Frank; Herbert, John M.; Coons, Marc P.; Jungwirth, Pavel, Optical Spectroscopy of the Bulk and Interfacial Hydrated Electron from Ab Initio Calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 7507 (2014).
    97. Barattucci, Anna; Bonaccorsi, Paola; Papalia, Teresa and Manganaro, Nadia; Gattuso, Giuseppe, Kinetic control in the formation of meso-dithia{[}3.3]-paracyclophane S,S `-dioxide, TETRAHEDRON LETTERS, 55, 5096 (2014).
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    169. Casanova, David, How Much Tetraradical Character Is Present in the Si6Ge9 Cluster?, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 944 (2014).
    170. Hargis, Jacqueline C.; White, Justin K.; Chen, Yu; Woodcock, H. Lee, Can Molecular Dynamics and QM/MM Solve the Penicillin Binding Protein Protonation Puzzle?, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 54, 1412 (2014).
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    174. Huang, Yuanhang; Goldey, Matthew; Head-Gordon, Martin; Beran, Gregory J. O., Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Moller-Plesset Perturbation Theory with Coupled Kohn-Sham Dispersion, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 2054 (2014).
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    176. Li, Yi-Pei; Head-Gordon, Martin; Bell, Alexis T., Analysis of the Reaction Mechanism and Catalytic Activity of Metal-Substituted Beta Zeolite for the Isomerization of Glucose to Fructose, ACS CATALYSIS, 4, 1537 (2014).
    177. Vegh, Russell B.; Bravaya, Ksenia B.; Bloch, Dmitry A. and Bommarius, Andreas S.; Tolbert, Laren M.; Verkhovsky, Michael and Krylov, Anna I.; Solntsev, Kyril M., Chromophore Photoreduction in Red Fluorescent Proteins Is Responsible for Bleaching and Phototoxicity, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 4527 (2014).
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    182. Thirman, Jonathan; Head-Gordon, Martin, Electrostatic Domination of the Effect of Electron Correlation in Intermolecular Interactions, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 1380 (2014).
    183. Casanova, David, Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach, JOURNAL OF CHEMICAL PHYSICS, 140, 1380 (2014).
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    185. Closser, Kristina D.; Gessner, Oliver; Head-Gordon, Martin, Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states, JOURNAL OF CHEMICAL PHYSICS, 140, 3832 (2014).
    186. Stauch, Tim; Dreuw, Andreas, A quantitative quantum-chemical analysis tool for the distribution of mechanical force in molecules, JOURNAL OF CHEMICAL PHYSICS, 140, 3832 (2014).
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    200. Peverati, Roberto; Truhlar, Donald G., Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics, AND ENGINEERING SCIENCES, 372, 4085 (2014).
    201. Ghosh, Debashree, Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method, JOURNAL OF CHEMICAL PHYSICS, 140, 4085 (2014).
    202. Ma, HuiLi; Zhao, Yi; Liang, WanZhen, Assessment of mode-mixing and Herzberg-Teller effects on two-photon absorption and resonance hyper-Raman spectra from a time-dependent approach, JOURNAL OF CHEMICAL PHYSICS, 140, 4085 (2014).
    203. Wasio, Natalie A.; Quardokus, Rebecca C.; Forrest, Ryan P. and Lent, Craig S.; Corcelli, Steven A.; Christie, John A. and Henderson, Kenneth W.; Kandel, S. Alex, Self-assembly of hydrogen-bonded two-dimensional quasicrystals, NATURE, 507, 4085 (2014).
    204. Kohl-Landgraf, Joerg; Buhr, Florian; Lefrancois, Daniel; Mewes, Jan-Michael; Schwalbe, Harald; Dreuw, Andreas; Wachtveitl, Josef, Mechanism of the Photoinduced Uncaging Reaction of Puromycin Protected by a 6-Nitroveratryloxycarbonyl Group, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 3430 (2014).
    205. Sanchez, Leslie; Jana, Gonzalo A.; Delgado, Eduardo J., A QM/MM Study on the Reaction Pathway Leading to 2-Aceto-2-Hydroxybutyrate in the Catalytic Cycle of AHAS, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 488 (2014).
    206. Koenig, Gerhard; Pickard, Frank C.; Mei, Ye; Brooks, Bernard R., Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 28, 245 (2014).
    207. Jana, Gonzalo A.; Delgado, Eduardo J.; Medina, Fabiola E., How Important Is the Synclinal Conformation of Sulfonylureas To Explain the Inhibition of AHAS: A Theoretical Study, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 54, 926 (2014).
    208. Leang, Sarom S.; Rendell, Alistair P.; Gordon, Mark S., Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 908 (2014).
    209. Liu, Xinle; Subotnik, Joseph E., The Variationally Orbital-Adapted Configuration Interaction Singles (VOA-CIS) Approach to Electronically Excited States, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 1004 (2014).
    210. Chen, Nanhao; Zhou, Jingwei; Li, Jiabo; Xu, Jun; Wu, Ruibo, Concerted Cyclization of Lanosterol C-Ring and D-Ring Under Human Oxidosqualene Cyclase Catalysis: An ab Initio QM/MM MD Study, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 1109 (2014).
    211. Niu, Shuqiang; Huang, Dao-Ling; Dau, Phuong D.; Liu, Hong-Tao; Wang, Lai-Sheng; Ichiye, Toshiko, Assessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 1283 (2014).
    212. Noh, Dong Hun; Lee, Shin Jung C.; Lee, Jong Wha; Kim, Hugh I., Host-Guest Chemistry in the Gas Phase: Complex Formation of Cucurbit{[}6]uril with Proton-bound Water Dimer, JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 25, 410 (2014).
    213. Sutton, Christopher; Koerzdoerfer, Thomas; Coropceanu, Veaceslav; Bredas, Jean-Luc, Toward a Robust Quantum-Chemical Description of Organic Mixed-Valence Systems, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 3925 (2014).
    214. Rosta, Edina; Yang, Wei; Hummer, Gerhard, Calcium Inhibition of Ribonuclease H1 Two-Metal Ion Catalysis, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 3137 (2014).
    215. Sontag, S. Kyle; Bilbrey, Jenna A.; Huddleston, N. Eric and Sheppard, Gareth R.; Allen, Wesley D.; Locklin, Jason, pi-Complexation in Nickel-Catalyzed Cross-Coupling Reactions, JOURNAL OF ORGANIC CHEMISTRY, 79, 1836 (2014).
    216. Varejao, Jodieh O. S.; Barbosa, Luiz C. A.; Maltha, Celia R. A.; Lage, Mateus R.; Lanznaster, Mauricio; Carneiro, Jose W. M.; Forlani, Giuseppe, Voltammetric and Theoretical Study of the Redox Properties of Rubrolide Analogues, ELECTROCHIMICA ACTA, 120, 334 (2014).
    217. Zhou, Xiuwen; Sundholm, Dage; Wesolowski, Tomasz A.; Kaila, Ville R. I., Spectral Tuning of Rhodopsin and Visual Cone Pigments, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 2723 (2014).
    218. Mirijanian, Dina T.; Mannige, Ranjan V.; Zuckermann, Ronald N. and Whitelam, Stephen, Development and Use of an Atomistic CHARMM-Based Forcefield for Peptoid Simulation, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 360 (2014).
    219. Park, Sae Hume; Kwak, Jaesung; Shin, Kwangmin; Ryu, Jaeyune and Park, Yoonsu; Chang, Sukbok, Mechanistic Studies of the Rhodium-Catalyzed Direct C-H Amination Reaction Using Azides as the Nitrogen Source, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 2492 (2014).
    220. Chen, Caroline J.; Smeu, Manuel; Ratner, Mark A., Modeling ion sensing in molecular electronics, JOURNAL OF CHEMICAL PHYSICS, 140, 2492 (2014).
    221. Sutton, Christopher; Koerzdoerfer, Thomas; Gray, Matthew T. and Brunsfeld, Max; Parrish, Robert M.; Sherrill, C. David; Sears, John S.; Bredas, Jean-Luc, Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error, JOURNAL OF CHEMICAL PHYSICS, 140, 2492 (2014).
    222. Kim, Heejin; Jung, Yousung, Can Metal-Organic Framework Separate 1-Butene from Butene Isomers?, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 440 (2014).
    223. Klappenberger, Florian, Two-dimensional functional molecular nanoarchitectures - Complementary investigations with scanning tunneling microscopy and X-ray spectroscopy, PROGRESS IN SURFACE SCIENCE, 89, 1 (2014).
    224. Sun Jin; Liang Wan-Zhen, Effects of External Field and Nanoribbon Length on the Electronic Structure and Properties of Graphene Nanoribbons, ACTA PHYSICO-CHIMICA SINICA, 30, 439 (2014).
    225. Mayhall, Nicholas J.; Goldey, Matthew; Head-Gordon, Martin, A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 589 (2014).
    226. Hargis, Jacqueline C.; Vankayala, Sai Lakshmana; White, Justin K.; Woodcock, H. Lee, Identification and Characterization of Noncovalent Interactions That Drive Binding and Specificity in DD-Peptidases and beta-Lactamases, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 855 (2014).
    227. Anafcheh, Maryam; Ghafouri, Reza, Mono- and multiply-functionalized fullerene derivatives through 1,3-dipolar cycloadditions: A DFT study, PHYSICA E-LOW-DIMENSIONAL SYSTEMS \& NANOSTRUCTURES, 56, 351 (2014).
    228. Ganguly, Abir; Thaplyal, Pallavi; Rosta, Edina; Bevilacqua, Philip C.; Hammes-Schiffer, Sharon, Quantum Mechanical/Molecular Mechanical Free Energy Simulations of the Self-Cleavage Reaction in the Hepatitis Delta Virus Ribozyme, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 1483 (2014).
    229. Lao, Ka Un; Herbert, John M., Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals, JOURNAL OF CHEMICAL PHYSICS, 140, 1483 (2014).
    230. Kim, Hyun Jin; Ajitha, Manjaly J.; Lee, Yongjae; Ryu, Jaeyune; Kim, Jin; Lee, Yunho; Jung, Yousung; Chang, Sukhok, Hydrogen-Bond-Assisted Controlled C-H Functionalization via Adaptive Recognition of a Purine Directing Group, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 1132 (2014).
    231. Kim, Jongjin B.; Weichman, Marissa L.; Neumark, Daniel M., Vibronic structure of VO2 probed by slow photoelectron velocity-map imaging spectroscopy, JOURNAL OF CHEMICAL PHYSICS, 140, 1132 (2014).
    232. Tolbatov, Iogann; Bartl, Peter; Yurkovich, James; Scheier, Paul; Chipman, Daniel M.; Denifl, Stephan; Ptasinska, Sylwia, Monocarbon cationic cluster yields from N-2/CH4 mixtures embedded in He nanodroplets and their calculated binding energies, JOURNAL OF CHEMICAL PHYSICS, 140, 1132 (2014).
    233. Moore, III, Kevin B.; Migues, Angela N.; Schaefer, III, Henry F.; Vergenz, Robert A., Streptococcal Hyaluronate Lyase Reveals the Presence of a Structurally Significant C-H center dot center dot center dot O Hydrogen Bond, CHEMISTRY-A EUROPEAN JOURNAL, 20, 990 (2014).
    234. Jagau, Thomas-C.; Zuev, Dmitry; Bravaya, Ksenia B. and Epifanovsky, Evgeny; Krylov, Anna I., A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 310 (2014).
    235. Goetz, Andreas W.; Clark, Matthew A.; Walker, Ross C., An Extensible Interface for QM/MM Molecular Dynamics Simulations with AMBER, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 95 (2014).
    236. Lin, Yan-Zuo; Huang, Chiung Hui; Chang, Yuan Jay; Yeh, Chia-Wei; Chin, Tsung-Mei; Chi, Kai-Ming; Chou, Po-Ting; Watanabe, Motonori; Chow, Tahsin J., Anthracene based organic dipolar compounds for sensitized solar cells, TETRAHEDRON, 70, 262 (2014).
    237. Patel, Hasmukh A.; Je, Sang Hyun; Park, Joonho; Jung, Yousung; Coskun, Ali; Yavuz, Cafer T., Directing the Structural Features of N-2-Phobic Nanoporous Covalent Organic Polymers for CO2 Capture and Separation, CHEMISTRY-A EUROPEAN JOURNAL, 20, 772 (2014).
    238. Holland, Michael; Donakowski, Martin D.; Pozzi, Eric A. and Rasmussen, Andrew M.; Thanh Thao Tran; Pease-Dodson, Shannon E.; Halasyamani, P. Shiv; Seideman, Tamar; Van Duyne, Richard P.; Poeppelmeier, Kenneth R., Polar Alignment of Lambda-Shaped Basic Building Units within Transition Metal Oxide Fluoride Materials, INORGANIC CHEMISTRY, 53, 221 (2014).
    239. Xiao, Ruiyang; Noerpel, Matthew; Luk, Hoi Ling; Wei, Zongsu and Spinney, Richard, Thermodynamic and Kinetic Study of Ibuprofen with Hydroxyl Radical: A Density Functional Theory Approach, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 114, 74 (2014).
    240. Painter, Phillip P.; Pemberton, Ryan P.; Wong, Bonnie M.; Ho, Krystina C.; Tantillo, Dean J., The Viability of Nitrone-Alkene (3+2) Cycloadditions in Alkaloid Biosynthesis, JOURNAL OF ORGANIC CHEMISTRY, 79, 432 (2014).
    241. Batra, Arunabh; Meisner, Jeffrey S.; Darancet, Pierre; Chen, Qishui; Steigerwald, Michael L.; Nuckolls, Colin; Venkataraman, Latha, Molecular diodes enabled by quantum interference, FARADAY DISCUSSIONS, 174, 79 (2014).
    242. Zhao, Yuan; Chen, Nanhao; Mo, Yirong; Cao, Zexing, A full picture of enzymatic catalysis by hydroxynitrile lyases from Hevea brasiliensis: protonation dependent reaction steps and residue-gated movement of the substrate and the product, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 26864 (2014).
    243. Hennessey, Dylan C.; Sheppard, Brendan J. H.; Mackenzie, Dalton E. C. K.; Pearson, Jason K., Predicting bond strength from a single Hartree-Fock ground state using the localized pair model, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 25548 (2014).
    244. Raggi, G.; Stace, A. J.; Bichoutskaia, E., Polarisation charge switching through the motion of metal atoms trapped in fullerene cages, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 23869 (2014).
    245. Turpin, Eleanor R.; Mulholland, Sam; Teale, Andrew M.; Bonev, Boyan B.; Hirst, Jonathan D., New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations, RSC ADVANCES, 4, 48621 (2014).
    246. Charaf-Eddin, Azzam; Le Guennic, Boris; Jacquemin, Denis, Excited-states of BODIPY-cyanines: ultimate TD-DFT challenges?, RSC ADVANCES, 4, 49449 (2014).
    247. Mayhall, Nicholas J.; Horn, Paul R.; Sundstroma, Eric J. and Head-Gordon, Martin, Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 22694 (2014).
    248. Harvey, Jonelle; Tuckett, Richard P.; Bodi, Andras, Shining new light on the multifaceted dissociative photoionisation dynamics of CCl4, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 20492 (2014).
    249. Cormanich, R. A.; Rittner, R.; Freitas, M. P.; Buehl, M., The seeming lack of CF center dot center dot center dot HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 19212 (2014).
    250. Cormanich, R. A.; Rittner, R.; Freitas, M. P.; Buehl, M.Sanov, AndreiEditor = {{Johnson, MA; Martinez, TJ}, The seeming lack of CF center dot center dot center dot HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solutionLaboratory-Frame Photoelectron Angular Distributions in Anion Photodetachment: Insight into Electronic Structure and Intermolecular InteractionsBooktitle = {{ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 65Series = {{Annual Review of Physical Chemistry, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 65, 341 (2014).
    251. Wilson, Katie A.; Kellie, Jennifer L.; Wetmore, Stacey D., DNA-protein pi-interactions in nature: abundance, structure, composition and strength of contacts between aromatic amino acids and DNA nucleobases or deoxyribose sugar, NUCLEIC ACIDS RESEARCH, 42, 6726 (2014).
    252. Karabiyik, Hande; Sevincek, Resul; Karabiyik, Hasan, pi-Cooperativity effect on the base stacking interactions in DNA: is there a novel stabilization factor coupled with base pairing H-bonds?, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 15527 (2014).
    253. Karim, Alavi; Reitti, Marcus; Carlsson, Anna-Carin C. and Grafenstein, Jurgen; Erdelyi, Mate, The nature of {[}N-Cl-N](+) and {[}N-F-N](+) halogen bonds in solution, CHEMICAL SCIENCE, 5, 3226 (2014).
    254. Pemberton, Ryan P.; Tantillo, Dean J., Lifetimes of carbocations encountered along reaction coordinates for terpene formation, CHEMICAL SCIENCE, 5, 3301 (2014).
    255. Briggs, Edward A.; Besley, Nicholas A., Modelling excited states of weakly bound complexes with density functional theory, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 14455 (2014).
    256. Bortoluzzi, Marco; Battistel, Dario; Roppa, Stefania; Daniele, Salvatore; Perosa, Alvise; Enrichi, Francesco, Yttrium and lanthanide complexes of beta-dialdehydes: synthesis, characterization, luminescence and electrochemistry of coordination compounds with the conjugate base of bromomalonaldehyde, DALTON TRANSACTIONS, 43, 9303 (2014).
    257. Bortoluzzi, Marco; Ciabatti, Iacopo; Femoni, Cristina and Funaioli, Tiziana; Hayatifar, Mohammad; Iapalucci, Maria Carmela; Longoni, Giuliano; Zacchini, Stefano, Homoleptic and heteroleptic Au(I) complexes containing the new {[}Co5C(CO)(12)](-) cluster as ligand, DALTON TRANSACTIONS, 43, 9633 (2014).
    258. Bortoluzzi, Marco; Bianchin, Elena; Roppa, Stefania; Bertolasi, Valerio; Enrichi, Francesco, Yttrium and lanthanide complexes of beta-dialdehydes: synthesis, characterization and luminescence of coordination compounds with the conjugate base of nitromalonaldehyde, DALTON TRANSACTIONS, 43, 10120 (2014).
    259. Mardirossian, Narbe; Head-Gordon, Martin, omega B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 9904 (2014).
    260. Gunaratne, H. Q. Nimal; Nockemann, P.; Seddon, K. R., Ionic liquids for efficient hydrogen sulfide and thiol scavenging, GREEN CHEMISTRY, 16, 2411 (2014).
    261. Tamang, Sem Raj; Son, Jung-Ho; Hoefelmeyer, James D., Preparation of RHgCl via transmetalation of (8-quinolyl)SnMe3 and redistribution to R2Hg (R=8-quinolyl): a highly distorted diorganomercury(II) with 84 degree C-Hg-C angle, DALTON TRANSACTIONS, 43, 7139 (2014).
    262. AlDamen, M. A.; Sinnokrot, M., Crystallographic and theoretical studies of 1-(1-naphthyl)-2-thiourea with intermolecular N-H...S heteroatom interaction and N-H...pi interaction, JOURNAL OF STRUCTURAL CHEMISTRY, 55, 53 (2014).
    263. Springer, Joseph W.; Taniguchi, Masahiko; Krayer, Michael and Ruzie, Christian; Diers, James R.; Niedzwiedzki, Dariusz M. and Bocian, David F.; Lindsey, Jonathan S.; Holten, Dewey, Photophysical properties and electronic structure of retinylidene-chlorin-chalcones and analogues, PHOTOCHEMICAL \& PHOTOBIOLOGICAL SCIENCES, 13, 634 (2014).
    264. Shao, Nan; Wu, Qin, Charge self-localization in pi-conjugated polymers by long range corrected hybrid functionals, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 6700 (2014).
    265. Nouranian, S.; Tschopp, M. A.; Gwaltney, S. R.; Baskes, M. I.; Horstemeyer, M. F., An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 6233 (2014).
    266. Culberson, Lori M.; Wallace, Adam A.; Blackstone, Christopher C.; Khuseynov, Dmitry; Sanov, Andrei, Spectroscopy of the breaking bond: the diradical intermediate of the ring opening in oxazole, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 3964 (2014).
    267. Singh, Vipender; Peng, Chunte Sam; Li, Deyu; Mitra, Koyel and Silvestre, Katherine J.; Tokmakoff, Andrei; Essigmann, John M., Direct Observation of Multiple Tautomers of Oxythiamine and their Recognition by the Thiamine Pyrophosphate Riboswitch, ACS CHEMICAL BIOLOGY, 9, 227 (2014).
    268. Casanova, David, Electronic Structure Study of Singlet Fission in Tetracene Derivatives, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 324 (2014).
    269. Zhou, Wen-Juan; Wischert, Raphael; Xue, Kai; Zheng, Yu-Ting and Albela, Belen; Bonneviot, Laurent; Clacens, Jean-Marc; De Campo, Floryan; Pera-Titus, Marc; Wu, Peng, Highly Selective Liquid-Phase Oxidation of Cyclohexane to KA Oil over Ti-MWW Catalyst: Evidence of Formation of Oxyl Radicals, ACS CATALYSIS, 4, 53 (2014).
    270. Hirshberg, Barak; Gerber, R. Benny; Krylov, Anna I., Calculations predict a stable molecular crystal of N-8, NATURE CHEMISTRY, 6, 52 (2014).
    271. Chen DanPing; Liu Jie; Ma HuiLi; Zeng Qiao; Liang WanZhen, Analytical derivative techniques for TDDFT excited-state properties: Theory and application, SCIENCE CHINA-CHEMISTRY, 57, 48 (2014).
    272. El Gokha, Ahmed A.; Ali, Omar M.; Zeid, Ibrahim F.; Kudoh, Takayuki; El-Sayed, Ibrahim, CHEMISTRY OF SULFINES, PART V: CHEMOAND STEREOSELECTIVE SYNTHESIS AND HETERO-DIELS-ALDER REACTIONS OF STABLE SULFINES, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 189, 185 (2014).
    273. Culberson, Lori M.; Blackstone, Christopher C.; Wysocki, Ronald; Sanov, Andrei, Selective deprotonation of oxazole and photoelectron imaging of the oxazolide anion, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 527 (2014).
    2013 publications
    1. Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets, JOURNAL OF CHEMICAL PHYSICS, 139, (2013).
    2. Pomogaeva, Anna; Chipman, Daniel M., Hydrogen Atom in Water from Ambient to High Temperatures, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 16530 (2013).
    3. Kidwell, Nathanael M.; Reilly, Neil J.; Nebgen, Ben and Mehta-Hurt, Deepali N.; Hoehn, Ross D.; Kokkin, Damian L. and McCarthy, Michael C.; Slipchenko, Lyudmila V.; Zwier, Timothy S., Jet-Cooled Spectroscopy of the alpha-Methylbenzyl Radical: Probing the State-Dependent Effects of Methyl Rocking Against a Radical Site, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 13465 (2013).
    4. Thellamurege, Nandun M.; Si, Dejun; Cui, Fengchao; Zhu, Hongbo; Lai, Rui; Li, Hui, QuanPol: A Full Spectrum and Seamless QM/MM Program, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 2816 (2013).
    5. Richard, Ryan M.; Lao, Ka Un; Herbert, John M., Approaching the complete-basis limit with a truncated many-body expansion, JOURNAL OF CHEMICAL PHYSICS, 139, 2816 (2013).
    6. Yang, Xin; Walpita, Janitha; Zhou, Dapeng; Luk, Hoi Ling and Vyas, Shubham; Khnayzer, Rony S.; Tiwari, Subodh C.; Diri, Kadir; Hadad, Christopher M.; Castellano, Felix N.; Krylov, Anna I.; Glusac, Ksenija D., Toward Organic Photohydrides: Excited-State Behavior of 10-Methyl-9-phenyl-9,10-dihydroacridine, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 15290 (2013).
    7. Chan, Bun; Radom, Leo, Accurate quadruple-zeta basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost, THEORETICAL CHEMISTRY ACCOUNTS, 133, 15290 (2013).
    8. McAnally, Michael O.; Zabronsky, Katherine L.; Stupca, Daniel J.; Phillipson, Kaitlyn; Pillsbury, Nathan R.; Drucker, Stephen, Lowest triplet (n, pi{*}) state of 2-cyclohexen-1-one: Characterization by cavity ringdown spectroscopy and quantum-chemical calculations, JOURNAL OF CHEMICAL PHYSICS, 139, 15290 (2013).
    9. Gangarapu, Satesh; Marcelis, Antonius T. M.; Zuilhof, Han, Carbamate Stabilities of Sterically Hindered Amines from Quantum Chemical Methods: Relevance for CO2 Capture, CHEMPHYSCHEM, 14, 3936 (2013).
    10. Sun, Chao; Liu, Jie; Liang, Wan-zhen; Zhao, Yi, Theoretical Insights into Intermolecular Hydrogen-Bonding Strengthening in Fluorenone-Methanol Complexes Induced by Electronic Excitation and Bulk Solvent Effect, CHINESE JOURNAL OF CHEMICAL PHYSICS, 26, 617 (2013).
    11. Garashchuk, Sophya; Jakowski, Jacek; Wang, Lei; Sumpter, Bobby G., Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5221 (2013).
    12. Bilbrey, Jenna A.; Kazez, Arianna H.; Locklin, Jason; Allen, Wesley D., Exact Ligand Solid Angles, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5734 (2013).
    13. Zhao, Yuan; Cao, Zexing, ABSORPTION SPECTRA OF NUCLEIC ACID BASES IN WATER ENVIRONMENT: INSIGHTS INTO FROM COMBINED QM/MM AND CLUSTER-CONTINUUM MODEL CALCULATIONS, JOURNAL OF THEORETICAL \& COMPUTATIONAL CHEMISTRY, 12, 5734 (2013).
    14. Compaan, Katherine R.; Agarwal, Jay; Dye, Bryson E.; Yamaguchi, Yukio; Schaefer, III, Henry F., TOWARD DETECTION OF AlCH2 AND AlCH2+ IN THE INTERSTELLAR MEDIUM, ASTROPHYSICAL JOURNAL, 778, 5734 (2013).
    15. Bohinski, Timothy; Tibbetts, Katharine Moore; Tarazkar, Maryam and Romanov, Dmitri; Matsika, Spiridoula; Levis, Robert, Measurement of Ionic Resonances in Alkyl Phenyl Ketone Cations via Infrared Strong Field Mass Spectrometry, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 12374 (2013).
    16. Tentscher, Peter R.; Arey, J. Samuel, On the Nature of Interactions of Radicals with Polar Molecules, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 12560 (2013).
    17. Culberson, Lori Marie; Blackstone, Christopher Charles; Sanov, Andrei, Photoelectron Angular Distributions of Pyridinide: A Benchmark Application of the Mixed s-p Model to a Truly Polyatomic Anion, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 11760 (2013).
    18. Bravaya, Ksenia B.; Krylov, Anna I., On the Photodetachment from the Green Fluorescent Protein Chrornophore, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 11815 (2013).
    19. Rodrigo, Chirantha P.; Zhou, Chuanchuan; Reisler, Hanna, Accessing Multiple Conical Intersections in the 3s and 3p(x) Photodissociation of the Hydroxymethyl Radical, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 12049 (2013).
    20. Triandafillou, Catherine G.; Matsika, Spiridoula, Excited-State Tautomerization of Gas-Phase Cytosine, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 12165 (2013).
    21. Garashchuk, Sophya; Rassolov, Vitaly A.; Braams, Bastiaan J., Analytical potential energy surface for O + C2H2 system, CHEMICAL PHYSICS LETTERS, 588, 22 (2013).
    22. Bandara, Nilantha; Ratnaweera, Chinthaka N.; Gwaltney, Steven R.; Henry, William P., Isolation and structure of the anti,anti isomer and a DFT study of it and the syn,anti isomer of bis(tricarbonylchromium)dibenzo-{[}a,e]cyclooctatetraene. Evidence for an attractive electrostatic interaction between carbonyl oxygen atoms and Cr(CO)(3)-coordinated arene carbon atoms, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 745, 86 (2013).
    23. Robinson, David, Splitting Multiple Bonds: A Comparison of Methodologies on the Accuracy of Bond Dissociation Energies, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 2625 (2013).
    24. Maurer, Simon A.; Beer, Matthias; Lambrecht, Daniel S. and Ochsenfeld, Christian, Linear-scaling symmetry-adapted perturbation theory with scaled dispersion, JOURNAL OF CHEMICAL PHYSICS, 139, 2625 (2013).
    25. Neuscamman, Eric, Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation, JOURNAL OF CHEMICAL PHYSICS, 139, 2625 (2013).
    26. Bera, Partha P.; Head-Gordon, Martin; Lee, Timothy J., Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers, JOURNAL OF CHEMICAL PHYSICS, 139, 2625 (2013).
    27. Yost, Shane R.; Kowalczyk, Tim; Van Voorhis, Troy, A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited states, JOURNAL OF CHEMICAL PHYSICS, 139, 2625 (2013).
    28. Lee, Myeong H.; Dunietz, Barry D.; Geva, Eitan, Calculation from First Principles of Intramolecular Golden-Rule Rate Constants for Photo-Induced Electron Transfer in Molecular Donor- Acceptor Systems, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 23391 (2013).
    29. Tanaka, Masato; Katouda, Michio; Nagase, Shigeru, Optimization of RI-MP2 Auxiliary Basis Functions for 6-31G{*}{*} and 6-311G{*}{*} Basis Sets for First-, Second-, and Third-Row Elements, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 2568 (2013).
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    227. Mewes, Jan-Michael; Dreuw, Andreas, On the role of singlet versus triplet excited states in the uncaging of ortho-nitrobenzyl caged compounds, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 6691 (2013).
    228. Gryn'ova, Ganna; Guliashvili, Tamaz; Matyjaszewski, Krzysztof and Coote, Michelle L., Computational Evaluation of the Sulfonyl Radical as a Universal Leaving Group for RAFT Polymerisation, AUSTRALIAN JOURNAL OF CHEMISTRY, 66, 308 (2013).
    229. Climent, Claudia; Casanova, David, Computational Comparison of CPDT to other Conjugated Linkers in Triarylamine-based Organic Dyes, CHIMIA, 67, 116 (2013).
    230. Patel, Hasmukh A.; Je, Sang Hyun; Park, Joonho; Chen, Dennis P.; Jung, Yousung; Yavuz, Cafer T.; Coskun, Ali, Unprecedented high-temperature CO2 selectivity in N-2-phobic nanoporous covalent organic polymers, NATURE COMMUNICATIONS, 4, 116 (2013).
    231. Almassy, Ambroz; Skvorcova, Andrea; Horvath, Branislav; Bilcik, Filip; Bariak, Vladimir; Rakovsky, Erik; Sebesta, Radovan, Explanation of Different Regioselectivities in the ortho-Lithiation of Ferrocenyl(phenyl)methanamines, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 4, 111 (2013).
    232. Savoie, Brett M.; Jackson, Nicholas E.; Marks, Tobin J. and Ratner, Mark A., Reassessing the use of one-electron energetics in the design and characterization of organic photovoltaics, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 4538 (2013).
    233. Matosziuk, Lauren M.; Holbrook, Robert J.; Manus, Lisa M. and Heffern, Marie C.; Ratner, Mark A.; Meade, Thomas J., Rational design of {[}Co(acacen)L-2](+) inhibitors of protein function, DALTON TRANSACTIONS, 42, 4002 (2013).
    234. Oum, Kawon; Lohse, Peter W.; Klein, Johannes R.; Flender, Oliver; Scholz, Mirko; Hagfeldt, Anders; Boschloo, Gerrit and Lenzer, Thomas, Photoinduced ultrafast dynamics of the triphenylamine-based organic sensitizer D35 on TiO2, ZrO2 and in acetonitrile, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 3906 (2013).
    235. Lin, You-Sheng; Li, Guan-De; Mao, Shan-Ping; Chai, Jeng-Da, Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 263 (2013).
    236. Gozem, Samer; Krylov, Anna I.; Olivucci, Massimo, Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 284 (2013).
    237. Wang, Lee-Ping; Chen, Jiahao; Van Voorhis, Troy, Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 452 (2013).
    238. Arden-Jacob, Jutta; Drexhage, Karl-Heinz; Druzhinin, Sergey I. and Ekimova, Maria; Flender, Oliver; Lenzer, Thomas; Oum, Kawon and Scholz, Mirko, Ultrafast photoinduced dynamics of the 3,6-diaminoacridinium derivative ATTO 465 in solution, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 1844 (2013).
    239. Bera, Partha P.; Head-Gordon, Martin; Lee, Timothy J., Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylene, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 2012 (2013).
    240. Weiss, Alexander K. H.; Hofer, Thomas S., Exploiting the capabilities of quantum chemical simulations to characterise the hydration of molecular compounds, RSC ADVANCES, 3, 1606 (2013).
    241. Devendra, Ransi; Edmonds, Neil R.; Soehnel, Tilo, Computational and experimental investigations of the urethane formation mechanism in the presence of organotin(IV) carboxylate catalysts, JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 366, 126 (2013).
    242. Gavette, Jesse V.; Lara, Juven; Reling, Linda L.; Haley, Michael M.; Johnson, Darren W., Lithium-selective phosphine oxide-based ditopic receptors show enhanced halide binding upon alkali metal ion coordination, CHEMICAL SCIENCE, 4, 585 (2013).
    243. Dames, Enoch; Wang, Hai, Isomerization kinetics of benzylic and methylphenyl type radicals in single-ring aromatics, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 34, 307 (2013).
    244. Bell, Franziska; Zimmerman, Paul M.; Casanova, David; Goldey, Matthew; Head-Gordon, Martin, Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 358 (2013).
    245. Arslan, Hakan; Demircan, Aydin; Binzet, Gun; Ilhan, Ilhan Ozer, Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure of tert-Butyl 3a-Chloroperhydero-2,6a-epoxyoxireno{[}e]isoindole-5-carboxylate, JOURNAL OF CHEMISTRY, 15, 358 (2013).
    246. Firdhouse, M. Jannathul; Nalini, D., Corrosion Inhibition of Mild Steel in Acidic Media by 5 `-Phenyl-2 `,4 `-dihydrospiro{[}indole-3,3 `-pyrazol]-2(1H)-one, JOURNAL OF CHEMISTRY, 15, 358 (2013).
    247. Hayes, Christopher J.; Simpkins, Nigel S., Bridgehead enolate or bridgehead organolithium? DFT calculations provide insights into a difficult bridgehead substitution reaction in the synthesis of the polycyclic polyprenylated acylphloroglucinol (PPAP) nemorosone, ORGANIC \& BIOMOLECULAR CHEMISTRY, 11, 8458 (2013).
    248. Freeman, Fillmore; Adesina, Ifeoluwa Taiwo; Le La, Julie; Lee, Joseph Yonghun; Poplawski, Amelia Ann, Conformers of Cysteine and Cysteine Sulfenic Acid and Mechanisms of the Reaction of Cysteine Sulfenic Acid with 5,5-Dimethyl-1,3-cyclohexanedione (Dimedone), JOURNAL OF PHYSICAL CHEMISTRY B, 117, 16000 (2013).
    249. Lopes, Pedro E. M.; Huang, Jing; Shim, Jihyun; Luo, Yun; Li, Hui; Roux, Benoit; MacKerell, Jr., Alexander D., Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5430 (2013).
    250. Copeland, Kari L.; Pellock, Samuel J.; Cox, James R.; Cafiero, Mauricio L.; Tschumper, Gregory S., Examination of Tyrosine/Adenine Stacking Interactions in Protein Complexes, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 14001 (2013).
    251. Vankayala, Sai Lakshmana; Hargis, Jacqueline C.; Woodcock, H. Lee, How Does Catalase Release Nitric Oxide? A Computational Structure-Activity Relationship Study, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 53, 2951 (2013).
    252. Ou, Qi; Subotnik, Joseph E., Electronic Relaxation in Benzaldehyde Evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 19839 (2013).
    253. Tokutome, Yui; Okuno, Tsunehisa, Preparations, crystal polymorphs and DFT calculations of N-1,N-1,N-4,N-4-tetraphenylbuta-1,3-diyne-1,4-diamine, JOURNAL OF MOLECULAR STRUCTURE, 1047, 136 (2013).
    254. Shi, Yue; Xia, Zhen; Zhang, Jiajing; Best, Robert; Wu, Chuanjie; Ponder, Jay W.; Ren, Pengyu, Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 4046 (2013).
    255. Parker, Dorian S. N.; Wilson, Anthony V.; Kaiser, Ralf I. and Mayhall, Nicholas J.; Head-Gordon, Martin; Tielens, Alexander G. G. M., ON THE FORMATION OF SILACYCLOPROPENYLIDENE (c-SiC2H2) AND ITS ROLE IN THE ORGANOSILICON CHEMISTRY IN THE INTERSTELLAR MEDIUM, ASTROPHYSICAL JOURNAL, 770, 4046 (2013).
    256. Thibault, Julien C.; Facelli, Julio C.; Cheatham, III, Thomas E., iBIOMES: Managing and Sharing Biomolecular Simulation Data in a Distributed Environment, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 53, 726 (2013).
    257. McCarthy, Brian D.; Hontz, Eric R.; Yost, Shane R.; Van Voorhis, Troy; Dinca, Mircea, Charge Transfer or J-Coupling? Assignment of an Unexpected Red-Shifted Absorption Band in a Naphthalenediimide-Based Metal-Organic Framework, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 453 (2013).
    258. Santana, Adriano; Popov, Andrei M.; Bichoutskaia, Elena, Stability and dynamics of vacancy in graphene flakes: Edge effects, CHEMICAL PHYSICS LETTERS, 557, 80 (2013).
    259. Shaira, A.; Reddy, D.; Jaganyi, D., A kinetic and mechanistic study into the substitution behaviour of platinum(II) polypyridyl complexes with a series of azole ligands, DALTON TRANSACTIONS, 42, 8426 (2013).
    260. Alejandra Suarez-Ortiz, G.; Cerda-Garcia-Rojas, Carlos M. and Hernandez-Rojas, Adriana; Pereda-Miranda, Rogelio, Absolute Configuration and Conformational Analysis of Brevipolides, Bioactive 5,6-Dihydro-alpha-pyrones from Hyptis brevipes, JOURNAL OF NATURAL PRODUCTS, 76, 72 (2013).
    2012 publications
    1. Chen, Zheng; Chen, Zhe-ning; Wu, An-an; Wu, Guo-tao; Xiong, Zhi-tao; Chen, Ping; Xu, Xin, Theoretical Studies on Dehydrogenation Reactions in Mg-2(BH4)(2)(NH2)(2) Compounds, CHINESE JOURNAL OF CHEMICAL PHYSICS, 25, 676 (2012).
    2. Knippenberg, S.; Schneider, M.; Mangal, P.; Dreuw, A., The Molecular Mechanism of Photochromism in Photo-Enolizable Quinoline and Napthyridine Derivatives, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 12321 (2012).
    3. Fronzoni, Giovanna; De Francesco, Renato; Stener, Mauro, L-2,L-3 edge photoabsorption spectra of bulk V2O5: A two components relativistic time dependent density functional theory description with finite cluster model, JOURNAL OF CHEMICAL PHYSICS, 137, 12321 (2012).
    4. Parkhill, John A.; Markovich, Thomas; Tempel, David G. and Aspuru-Guzik, Alan, A correlated-polaron electronic propagator: Open electronic dynamics beyond the Born-Oppenheimer approximation, JOURNAL OF CHEMICAL PHYSICS, 137, 12321 (2012).
    5. Rajendran, Archana; Tsuchiya, Takashi; Hirata, So; Iordanov, Tzvetelin D., Predicting Properties of Organic Optoelectronic Materials: Asymptotically Corrected Density Functional Study, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 12153 (2012).
    6. Tan, Aaron; Balachandran, Janakiraman; Dunietz, Barry D.; Jang, Sung-Yeon; Gavini, Vikram; Reddy, Pramod, Length dependence of frontier orbital alignment in aromatic molecular junctions, APPLIED PHYSICS LETTERS, 101, 12153 (2012).
    7. Gangarapu, Satesh; Marcelis, Antonius T. M.; Zuilhof, Han, Improving the Capture of CO2 by Substituted Monoethanolamines: Electronic Effects of Fluorine and Methyl Substituents, CHEMPHYSCHEM, 13, 3973 (2012).
    8. Goldey, Matthew; Head-Gordon, Martin, Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Moller-Plesset Calculations in the Small Aug-cc-pVDZ Basis Set, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 3592 (2012).
    9. Kennedy, Matthew R.; Burns, Lori A.; Sherrill, C. David, Buckyplates and Buckybowls: Examining the Effects of Curvature on pi-pi Interactions, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 11920 (2012).
    10. Yang, Juanhua; Zhang, Weiwei; Si, Yubing; Zhao, Yi, Intramolecular Electronic Couplings in Class II/III Organic Mixed-Valence Systems of Bis(1,4-dimethoxybenzene), JOURNAL OF PHYSICAL CHEMISTRY B, 116, 14126 (2012).
    11. Abraham, Michael; Reischl, Wolfgang; Kirchner, Karl A.; Roller, Alexander; Veiros, Luis F.; Widhalm, Michael, Tandem RCM-Claisen Rearrangement-{[}2+2] Cycloaddition of O,O `-(But-2-en-1,4-diyl)-bridged Binaphthols, MOLECULES, 17, 14531 (2012).
    12. Tao, Peng; Hodoscek, Milan; Larkin, Joseph D.; Shao, Yihan and Brooks, Bernard R., Comparison of Three Chain-of-States Methods: Nudged Elastic Band and Replica Path with Restraints or Constraints, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 5035 (2012).
    13. Isborn, Christine M.; Goetz, Andreas W.; Clark, Matthew A. and Walker, Ross C.; Martinez, Todd J., Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 5092 (2012).
    14. Sharada, Shaama Mallikarjun; Zimmerman, Paul M.; Bell, Alexis T.; Head-Gordon, Martin, Automated Transition State Searches without Evaluating the Hessian, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 5166 (2012).
    15. Darancet, Pierre; Widawsky, Jonathan R.; Choi, Hyoung Joon and Venkataraman, Latha; Neaton, Jeffrey B., Quantitative Current-Voltage Characteristics in Molecular Junctions from First Principles, NANO LETTERS, 12, 6250 (2012).
    16. McCoy, Ruthanne S.; Braun-Sand, Sonja B., Semimicroscopic investigation of active site pK(a) values in peptidylarginine deiminase 4, THEORETICAL CHEMISTRY ACCOUNTS, 131, 6250 (2012).
    17. Steckel, Janice A., Ab Initio Calculations of the Interaction between CO2 and the Acetate Ion, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 11643 (2012).
    18. Major, Dan Thomas; Weitman, Michal, Electrostatically Guided Dynamics-The Root of Fidelity in a Promiscuous Terpene Synthase?, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 19454 (2012).
    19. Zimmerman, Paul M.; Tranca, Diana C.; Gomes, Joseph; Lambrecht, Daniel S.; Head-Gordon, Martin; Bell, Alexis T., Ab Initio Simulations Reveal that Reaction Dynamics Strongly Affect Product Selectivity for the Cracking of Alkanes over H-MFI, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 19468 (2012).
    20. Refaely-Abramson, Sivan; Sharifzadeh, Sahar; Govind, Niranjan and Autschbach, Jochen; Neaton, Jeffrey B.; Baer, Roi; Kronik, Leeor, Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional, PHYSICAL REVIEW LETTERS, 109, 19468 (2012).
    21. Alguire, Ethan; Subotnik, Joseph E., Optimal diabatic states based on solvation parameters, JOURNAL OF CHEMICAL PHYSICS, 137, 19468 (2012).
    22. Pal, Partha Pratim; Dunietz, Barry D., On the suppression and significance of ghost transmission in electron transport modeling of single molecule junctions, JOURNAL OF CHEMICAL PHYSICS, 137, 19468 (2012).
    23. Paizanos, K.; Charalampou, D.; Kourkoumelis, N.; Kalpogiannaki, D.; Hadjiarapoglou, L.; Spanopoulou, A.; Lazarou, K.; Manos, M. J.; Tasiopoulos, A. J.; Kubicki, M.; Hadjikakou, S. K., Synthesis and Structural Characterization of New Cu(I) Complexes with the Antithyroid Drug 6-n-Propyl-thiouracil. Study of the Cu(I)-Catalyzed Intermolecular Cycloaddition of Iodonium Ylides toward Benzo{[}b]furans with Pharmaceutical Implementations, INORGANIC CHEMISTRY, 51, 12248 (2012).
    24. Lao, Ka Un; Herbert, John M., Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol plus SAPT with Empirical Dispersion, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 3241 (2012).
    25. do Couto, Paulo Cabral; Chipman, Daniel M., Insights into the ultraviolet spectrum of liquid water from model calculations: The different roles of donor and acceptor hydrogen bonds in water pentamers, JOURNAL OF CHEMICAL PHYSICS, 137, 3241 (2012).
    26. Jin, Jun-Ling; Li, Hai-Bin; Geng, Yun; Wu, Yong; Duan, Yu-Ai; Su, Zhong-Min, Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes, CHEMPHYSCHEM, 13, 3714 (2012).
    27. Koerzdoerfer, Thomas; Parrish, Robert M.; Marom, Noa; Sears, John S.; Sherrill, C. David; Bredas, Jean-Luc, Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra, PHYSICAL REVIEW B, 86, 3714 (2012).
    28. Nanda, Kaushik D.; Beran, Gregory J. O., Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations, JOURNAL OF CHEMICAL PHYSICS, 137, 3714 (2012).
    29. Steinmann, Stephan N.; Corminboeuf, Clemence, Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4305 (2012).
    30. Lange, Adrian W.; Herbert, John M., Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. II. Corrections for Salt Effects, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4381 (2012).
    31. Daday, Csaba; Smart, Simon; Booth, George H.; Alavi, Ali and Filippi, Claudia, Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4441 (2012).
    32. Ma, Huili; Liu, Jie; Liang, WanZhen, Time-Dependent Approach to Resonance Raman Spectra Including Duschinsky Rotation and Herzberg-Teller Effects: Formalism and Its Realistic Applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4474 (2012).
    33. DuBay, Kateri H.; Hall, Michelle Lynn; Hughes, Thomas F.; Wu, Chuanjie; Reichman, David R.; Friesner, Richard A., Accurate Force Field Development for Modeling Conjugated Polymers, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4556 (2012).
    34. Mirjani, Fatemeh; Thijssen, Joseph M.; Ratner, Mark A., Probing Charge States in Molecular Junctions Using Raman Spectroscopy, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 23120 (2012).
    35. Zimmerman, Paul M.; Bell, Franziska; Goldey, Matthew; Bell, Alexis T.; Head-Gordon, Martin, Restricted active space spin-flip configuration interaction: Theory and examples for multiple spin flips with odd numbers of electrons, JOURNAL OF CHEMICAL PHYSICS, 137, 23120 (2012).
    36. Song, Jian; Gao, Fang; Cui, Raymond Z.; Shuang, Feng; Liang, Wanzhen; Huang, Xuhui; Zhuang, Wei, Investigating the Structural Origin of Trpzip2 Temperature Dependent Unfolding Fluorescence Line Shape Based on a Markov State Model Simulation, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 12669 (2012).
    37. Kwak, Jaesung; Ohk, Youhwa; Jung, Yousung; Chang, Sukbok, Rollover Cyclometalation Pathway in Rhodium Catalysis: Dramatic NHC Effects in the C-H Bond Functionalization, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 17778 (2012).
    38. Barbosa, Luiz C. A.; Maltha, Celia R. A.; Lage, Mateus R. and Barcelos, Rosimeire C.; Dona, Alice; Carneiro, Jose W. M. and Forlani, Giuseppe, Synthesis of Rubrolide Analogues as New Inhibitors of the Photosynthetic Electron Transport Chain, JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, 60, 10555 (2012).
    39. Ghosh, Debashree; Acharya, Atanu; Tiwari, Subodh C.; Krylov, Anna I., Toward Understanding the Redox Properties of Model Chromophores from the Green Fluorescent Protein Family: An Interplay between Conjugation, Resonance Stabilization, and Solvent Effects, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 12398 (2012).
    40. Laurent, Adele D.; Mironov, Vladimir A.; Chapagain, Prem P. and Nemukhin, Alexander V.; Krylov, Anna I., Exploring Structural and Optical Properties of Fluorescent Proteins by Squeezing: Modeling High-Pressure Effects on the mStrawberry and mCherry Red Fluorescent Proteins, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 12426 (2012).
    41. Kulik, Heather J.; Luehr, Nathan; Ufimtsev, Ivan S.; Martinez, Todd J., Ab Initio Quantum Chemistry for Protein Structures, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 12501 (2012).
    42. Hondros, Christopher J.; Aravindu, Kunche; Diers, James R. and Holten, Dewey; Lindsey, Jonathan S.; Bocian, David F., Effects of Linker Torsional Constraints on the Rate of Ground-State Hole Transfer in Porphyrin Dyads, INORGANIC CHEMISTRY, 51, 11076 (2012).
    43. Nasief, Nader N.; Tan, Hongwei; Kong, Jing; Hangauert, David, Water Mediated Ligand Functional Group Cooperativity: The Contribution of a Methyl Group to Binding Affinity is Enhanced by a COO- Group Through Changes in the Structure and Thermodynamics of the Hydration Waters of Ligand-Thermolysin Complexes, JOURNAL OF MEDICINAL CHEMISTRY, 55, 8283 (2012).
    44. Do, Hainam; Besley, Nicholas A., Structural optimization of molecular clusters with density functional theory combined with basin hopping, JOURNAL OF CHEMICAL PHYSICS, 137, 8283 (2012).
    45. Ebenso, Eno E.; Kabanda, Mwadham M.; Murulana, Lutendo C. and Singh, Ashish K.; Shukla, Sudhish K., Electrochemical and Quantum Chemical Investigation of Some Azine and Thiazine Dyes as Potential Corrosion Inhibitors for Mild Steel in Hydrochloric Acid Solution, INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 51, 12940 (2012).
    46. Kabanda, Mwadham M., Antioxidant Activity of Rooperol Investigated through Cu (I and II) Chelation Ability and the Hydrogen Transfer Mechanism: A DFT Study, CHEMICAL RESEARCH IN TOXICOLOGY, 25, 2153 (2012).
    47. Lior-Hoffmann, Lee; Wang, Lihua; Wang, Shenglong; Geacintov, Nicholas E.; Broyde, Suse; Zhang, Yingkai, Preferred WMSA catalytic mechanism of the nucleotidyl transfer reaction in human DNA polymerase kappa elucidates error-free bypass of a bulky DNA lesion, NUCLEIC ACIDS RESEARCH, 40, 9193 (2012).
    48. Solomonsz, William A.; Rance, Graham A.; Suyetin, Mikhail; La Torre, Alessandro; Bichoutskaia, Elena; Khlobystov, Andrei N., Controlling the Regioselectivity of the Hydrosilylation Reaction in Carbon Nanoreactors, CHEMISTRY-A EUROPEAN JOURNAL, 18, 13180 (2012).
    49. Koerzdoerfer, Thomas; Parrish, Robert M.; Sears, John S. and Sherrill, C. David; Bredas, Jean-Luc, On the relationship between bond-length alternation and many-electron self-interaction error, JOURNAL OF CHEMICAL PHYSICS, 137, 13180 (2012).
    50. Yu, Kuang; Kiesling, Kalin; Schmidt, J. R., Trace Flue Gas Contaminants Poison Coordinatively Unsaturated Metal-Organic Frameworks: Implications for CO2 Adsorption and Separation, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 20480 (2012).
    51. Chang, Terrence M.; Prell, James S.; Warrick, Erika R. and Williams, Evan R., Where's the Charge? Protonation Sites in Gaseous Ions Change with Hydration, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 15805 (2012).
    52. Cousins, Dylan S.; Laesecke, Arno, Sealed Gravitational Capillary Viscometry of Dimethyl Ether and Two Next-Generation Alternative Refrigerants, TECHNOLOGY, 117, 231 (2012).
    53. Caricato, Marco; Olmo, Alessandro; Gargiulli, Claudia; Gattuso, Giuseppe; Pasini, Dario, A `clicked' macrocyclic probe incorporating Binol as the signalling unit for the chiroptical sensing of anions, TETRAHEDRON, 68, 7861 (2012).
    54. Liu, Fenglai; Proynov, Emil; Yu, Jian-Guo; Furlani, Thomas R.; Kong, Jing, Comparison of the performance of exact-exchange-based density functional methods, JOURNAL OF CHEMICAL PHYSICS, 137, 7861 (2012).
    55. Small, David W.; Head-Gordon, Martin, A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking, JOURNAL OF CHEMICAL PHYSICS, 137, 7861 (2012).
    56. Kosower, Edward M.; Markovich, Gil; Borz, Galina, Surface Electrostatic Immobilization of Thin Layers of Water on Silver Halide. Experimental and Calculated Infrared Spectrum of Cyclic Trimer of Water and a Ponderal Isotope Effect, LANGMUIR, 28, 13208 (2012).
    57. Pechan, Tibor; Gwaltney, Steven R., Calculations of relative intensities of fragment ions in the MSMS spectra of a doubly charged penta-peptide, BMC BIOINFORMATICS, 13, 13208 (2012).
    58. Fujita, Takatoshi; Brookes, Jennifer C.; Saikin, Semion K. and Aspuru-Guzik, Alan, Memory-Assisted Exciton Diffusion in the Chlorosome Light-Harvesting Antenna of Green Sulfur Bacteria, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 2357 (2012).
    59. Brown, Kristen E.; Veldkamp, Brad S.; Co, Dick T.; Wasielewski, Michael R., Vibrational Dynamics of a Perylene-Perylenediimide Donor-Acceptor Dyad Probed with Femtosecond Stimulated Raman Spectroscopy, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 2362 (2012).
    60. Wodrich, Matthew D.; Zhurov, Konstantin O.; Vorobyev, Aleksey and Ben Hamidane, Hisham; Corminboeuf, Clemence; Tsybin, Yury O., Heterolytic N-C-alpha Bond Cleavage in Electron Capture and Transfer Dissociation of Peptide Cations, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 10807 (2012).
    61. Flick, Tawnya G.; Cassou, Catherine A.; Chang, Terrence M. and Williams, Evan R., Solution Additives that Desalt Protein Ions in Native Mass Spectrometry, ANALYTICAL CHEMISTRY, 84, 7511 (2012).
    62. Chen, Chih-Yuan; Sun, Erjun; Fan, Dazhong; Taniguchi, Masahiko; McDowell, Brian E.; Yang, Eunkyung; Diers, James R. and Bocian, David F.; Holten, Dewey; Lindsey, Jonathan S., Synthesis and Physicochemical Properties of Metallobacteriochlorins, INORGANIC CHEMISTRY, 51, 9443 (2012).
    63. Best, Robert B.; Zhu, Xiao; Shim, Jihyun; Lopes, Pedro E. M.; Mittal, Jeetain; Feig, Michael; MacKerell, Jr., Alexander D., Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone phi, psi and Side-Chain chi(1) and chi(2) Dihedral Angles, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3257 (2012).
    64. Skowron, Stephen T.; Besley, Nicholas A., Accurate time-dependent density functional theory calculations of the near edge X-ray absorption fine structure of large systems, THEORETICAL CHEMISTRY ACCOUNTS, 131, 3257 (2012).
    65. Behn, Andrew; Zakzeski, Joseph; Head-Gordon, Martin; Bell, Alexis T., Experimental and theoretical investigation of the oxidative carbonylation of toluene to toluic acid catalyzed by palladium(II) in the presence of vanadium and molecular oxygen, JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 361, 91 (2012).
    66. Zhang, Tong; Mu, Yuguang, Initial Binding of Ions to the Interhelical Loops of Divalent Ion Transporter CorA: Replica Exchange Molecular Dynamics Simulation Study, PLOS ONE, 7, 91 (2012).
    67. Casanova, David, Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach, JOURNAL OF CHEMICAL PHYSICS, 137, 91 (2012).
    68. Nebgen, Ben; Emmert, III, Frank Lee; Slipchenko, Lyudmila V., Vibronic coupling in asymmetric bichromophores: Theory and application to diphenylmethane, JOURNAL OF CHEMICAL PHYSICS, 137, 91 (2012).
    69. Do, Hainam; Besley, Nicholas A., Theoretical Study of the Electronic Spectra of Small Molecules That Incorporate Analogues of the Copper-Cysteine Bond, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 8507 (2012).
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    171. Bradshaw, James A.; Gordon, Sidney L.; Leavitt, Andrew J. and Whetten, Robert L., Adsorption of Water Molecules on Selected Charged Sodium-Chloride Clusters, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 27 (2012).
    172. Yeung, Laurence Y.; Okumura, Mitchio; Zhang, Jianming; Minton, Timothy K.; Paci, Jeffrey T.; Karton, Amir; Martin, Jan M. L.; Camden, Jon P.; Schatz, George C., O(P-3) + CO2 Collisions at Hyperthermal Energies: Dynamics of Nonreactive Scattering, Oxygen Isotope Exchange, and Oxygen-Atom Abstraction, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 64 (2012).
    173. Sirjean, Baptiste; Dames, Enoch; Wang, Hai; Tsang, Wing, Tunneling in Hydrogen-Transfer Isomerization of n-Alkyl Radicals, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 319 (2012).
    174. Diri, Kadir; Krylov, Anna I., Electronic States of the Benzene Dimer: A Simple Case of Complexity, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 653 (2012).
    175. Shi, Wei; Myers, Christina R.; Luebke, David R.; Steckel, Janice A.; Sorescu, Dan C., Theoretical and Experimental Studies of CO2 and H-2 Separation Using the 1-Ethyl-3-methylimidazolium Acetate ({[}emim]{[}CH3COO]) Ionic Liquid, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 283 (2012).
    176. Hou, Guanhua; Cui, Qiang, QM/MM Analysis Suggests That Alkaline Phosphatase (AP) and Nucleotide Pyrophosphatase/Phosphodiesterase Slightly Tighten the Transition State for Phosphate Diester Hydrolysis Relative to Solution: Implication for Catalytic Promiscuity in the AP Superfamily, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 229 (2012).
    177. Calvo, Enrique; Barasoain, Isabel; Matesanz, Ruth; Pera, Benet; Camafeita, Emilio; Pineda, Oriol; Hamel, Ernest; Vanderwal, Christopher D.; Manuel Andreu, Jose; Lopez, Juan A.; Fernando Diaz, Jose, Cyclostreptin Derivatives Specifically Target Cellular Tubulin and Further Map the Paclitaxel Site, BIOCHEMISTRY, 51, 329 (2012).
    178. Baxter, Paul N. W.; Al Ouahabi, Abdelaziz; Gisselbrecht, Jean-Paul; Brelot, Lydia; Varnek, Alexandre, Electronic, Spectroscopic, and Ion-Sensing Properties of a Dehydro{[}m]pyrido{[}14]- and {[}15]annulene Isomer Library, JOURNAL OF ORGANIC CHEMISTRY, 77, 126 (2012).
    179. Wenthold, Paul G., Spin-State Dependent Radical Stabilization in Nitrenes: The Unusually Small Singlet-Triplet Splitting in 2-Furanylnitrene, JOURNAL OF ORGANIC CHEMISTRY, 77, 208 (2012).
    180. Ghosh, Debashree; Golan, Amir; Takahashi, Lynelle K.; Krylov, Anna I.; Ahmed, Musahid, A VUV Photoionization and Ab Initio Determination of the Ionization Energy of a Gas-Phase Sugar (Deoxyribose), JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 97 (2012).
    181. Proud, Adam J.; Pearson, Jason K., Angular dependence of the two-electron intex distribution, CHEMICAL PHYSICS LETTERS, 519, 118 (2012).
    182. Brancatelli, Giovanna; Capici, Calogero; Gattuso, Giuseppe and Geremia, Silvano; Notti, Anna; Pappalardo, Sebastiano; Parisi, Melchiorre F.; Sortino, Salvatore; Vittorino, Elisa, Reversible Molecular Motion of a Bis-calix{[}5]arene Host Driven by a Photoresponsive Guest, CHEMISTRY-AN ASIAN JOURNAL, 7, 50 (2012).
    183. Hua, KimNgan T.; Xu, Jide; Quiroz, Eliseo E.; Lopez, Sabrina; Ingram, Andrew J.; Johnson, Victoria Anne; Tisch, Angela R.; de Bettencourt-Dias, Ana; Straus, Daniel A.; Muller, Gilles, Structural and Photophysical Properties of Visible- and Near-IR-Emitting Tris Lanthanide(III) Complexes Formed with the Enantiomers of N,N `-Bis(1-phenylethyl)-2,6-pyridinedicarboxamide, INORGANIC CHEMISTRY, 51, 647 (2012).
    184. Lambrecht, Daniel S.; McCaslin, Laura; Xantheas, Sotiris S. and Epifanovsky, Evgeny; Head-Gordon, Martin, Refined energetic ordering for sulphate-water (n=3-6) clusters using high-level electronic structure calculations, MOLECULAR PHYSICS, 110, 6 (2012).
    185. Cobar, Erika A.; Horn, Paul R.; Bergman, Robert G. and Head-Gordon, Martin, Examination of the hydrogen-bonding networks in small water clusters (n=2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 13 (2012).
    186. Raiteri, Paolo; Demichelis, Raffaella; Gale, Julian D. and Kellermeier, Matthias; Gebauer, Denis; Quigley, David; Wright, Louise B.; Walsh, Tiffany R., Exploring the influence of organic species on pre- and post-nucleation calcium carbonate, FARADAY DISCUSSIONS, 159, 61 (2012).
    187. Avaltroni, Fabrice; Steinmann, Stephan N.; Corminboeuf, Clemence, How are small endohedral silicon clusters stabilized?, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 2 (2012).
    188. Pandey, Laxman; Doiron, Curtis; Sears, John S.; Bredas, Jean-Luc, Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 14243 (2012).
    189. Young, Ryan M.; Azar, R. Julian; Yandell, Margaret A.; King, Sarah B.; Head-Gordon, Martin; Neumark, Daniel M., Iodide solvation in tetrahydrofuran clusters: I-(THF)(n)(1 <= n <= 30), MOLECULAR PHYSICS, 110, 7 (2012).
    190. Fine, J.; Diri, K.; Krylov, A. I.; Nemirow, C.; Lu, Z. and Wittig, C., Electronic structure of tris(2-phenylpyridine)iridium: electronically excited and ionized states, MOLECULAR PHYSICS, 110, 1 (2012).
    191. Zhang, Igor Ying; Xu, Xin, XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 12554 (2012).
    192. Son, Jung-Ho; Hoefelmeyer, James D., 1,2-Nucleophilic addition of 2-(picolyl)organoboranes to nitrile, aldehyde, ketone, and amide, ORGANIC \& BIOMOLECULAR CHEMISTRY, 10, 2 (2012).
    193. Pan, Piin-Ruey; Lin, You-Sheng; Tsai, Ming-Kang; Kuo, Jer-Lai; Chai, Jeng-Da, Assessment of density functional approximations for the hemibonded structure of the water dimer radical cation, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 10705 (2012).
    194. Dudley, Timothy J.; Beck, Jennifer E.; Santos, Earl E. P. and Johnston, Kathryn A.; Kassel, William S.; Dougherty, William G.; Boyko, Walter J.; Zubris, Deanna L., Conformational analysis via calculations and NMR spectroscopy for isomers of the mono(imino)pyridine ligand, 2-\{(2,6-Me-2-C6H3)NC(i-Pr)\}C5H4N, RSC ADVANCES, 2, 1 (2012).
    195. Lygo, Barry; Butt, Umar; Cormack, Maria, Synthesis and evaluation of atropos dihydro-5H-dibenzazepinium halide PTCs derived from alpha-methylbenzylamine, ORGANIC \& BIOMOLECULAR CHEMISTRY, 10, 4968 (2012).
    196. Luppi, Eleonora; Head-Gordon, Martin, Computation of high-harmonic generation spectra of H-2 and N-2 in intense laser pulses using quantum chemistry methods and time-dependent density functional theory, MOLECULAR PHYSICS, 110, 909 (2012).
    197. Kloz, Miroslav; Pillai, Smitha; Kodis, Gerdenis; Gust, Devens; Moore, Thomas A.; Moore, Ana L.; van Grondelle, Rienk and Kennis, John T. M., New light-harvesting roles of hot and forbidden carotenoid states in artificial photosynthetic constructs, CHEMICAL SCIENCE, 3, 8 (2012).
    198. Kloz, Miroslav; Pillai, Smitha; Kodis, Gerdenis; Gust, Devens; Moore, Thomas A.; Moore, Ana L.; van Grondelle, Rienk and Kennis, John T. M.Keil, F. J.Editor = {{Kirchner, B; Vrabec, J}, New light-harvesting roles of hot and forbidden carotenoid states in artificial photosynthetic constructsMultiscale Modelling in Computational Heterogeneous CatalysisBooktitle = {{MULTISCALE MOLECULAR METHODS IN APPLIED CHEMISTRYSeries = {{Topics in Current Chemistry, CHEMICAL SCIENCE, 307, 69 (2012).
    199. Herbert, John M.; Jacobson, Leif D.; Lao, Ka Un; Rohrdanz, Mary A., Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 7679 (2012).
    200. Sode, Olaseni; Hirata, So, Second-order many-body perturbation study of solid hydrogen fluoride under pressure, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 0 (2012).
    201. Freindorf, Marek; Furlani, Thomas R.; Kong, Jing; Cody, Vivian; Davis, Faith B.; Davis, Paul J., Combined QM/MM Study of Thyroid and Steroid Hormone Analogue Interactions with alpha v beta 3 Integrin, JOURNAL OF BIOMEDICINE AND BIOTECHNOLOGY, 14, 0 (3).
    202. Leavens, Bethany B. H.; Trindle, Carl O.; Sabat, Michal; Altun, Zikri; Demas, James N.; DeGraff, B. A., Photophysical and Analyte Sensing Properties of Cyclometalated Ir(III) Complexes, JOURNAL OF FLUORESCENCE, 22, 163 (2012).
    203. Naud, Sebastien; Macnaughton, Sarah J.; Dyson, Bryony S. and Woollaston, Daniel J.; Dallimore, Jonathan W. P.; Robertson, Jeremy, Conformational preferences of oxy-substituents in butenolide-tetrahydropyran spiroacetals and butenolide-piperidine spiro-N,O-acetals, ORGANIC \& BIOMOLECULAR CHEMISTRY, 10, 2 (2012).
    204. Gillis, Elizabeth A. L.; Demireva, Maria; Nanda, Kaushik and Beran, Gregory; Williams, Evan R.; Fridgen, Travis D., Structures and energetics of electrosprayed uracil(n)Ca(2+) clusters (n=14-4) in the gas phase, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 6 (2012).
    205. Tskhovrebov, Alexander G.; Solari, Euro; Wodrich, Matthew D. and Scopelliti, Rosario; Severin, Kay, Covalent Capture of Nitrous Oxide by N-Heterocyclic Carbenes, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 232 (2012).
    206. Ferdani, Riccardo; Stigers, Dannon J.; Fiamengo, Ashley L. and Wei, Lihui; Li, Barbara T. Y.; Golen, James A.; Rheingold, Arnold L.; Weisman, Gary R.; Wong, Edward H.; Anderson, Carolyn J., Synthesis, Cu(II) complexation, Cu-64-labeling and biological evaluation of cross-bridged cyclam chelators with phosphonate pendant arms, DALTON TRANSACTIONS, 41, 64 (2012).
    207. Ramesova, Sarka; Sokolova, Romana; Degano, Ilaria; Bulickova, Jana; Zabka, Jan; Gal, Miroslav, On the stability of the bioactive flavonoids quercetin and luteolin under oxygen-free conditions, ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 402, 975 (2012).
    208. Wong, Kin-Yiu; Gu, Hong; Zhang, Shuming; Piccirilli, Joseph A.; Harris, Michael E.; York, Darrin M., Characterization of the Reaction Path and Transition States for RNA Transphosphorylation Models from Theory and Experiment, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 647 (2012).
    209. Obi-Egbedi, N. O.; Obot, I. B., Adsorption behavior and corrosion inhibitive potential of xanthene on mild steel/sulphuric acid interface, ARABIAN JOURNAL OF CHEMISTRY, 5, 121 (2012).
    2011 publications
    1. Lygo, Barry; Davison, Christopher; Evans, Timothy; Gilks, James A. R.; Leonard, John; Roy, Claude-Eric, Highly enantioselective aldol reactions using a tropos dibenz[c,e]azepine organocatalyst, TETRAHEDRON, 67, 10164 (2011).
    2. Herbert, John M.; Jacobson, Leif D., Structure of the Aqueous Electron: Assessment of One-Electron Pseudopotential Models in Comparison to Experimental Data and Time-Dependent Density Functional Theory, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 14470 (2011).
    3. Fatehi, Shervin; Alguire, Ethan; Shao, Yihan; Subotnik, Joseph E., Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance, JOURNAL OF CHEMICAL PHYSICS, 135, 14470 (2011).
    4. Kimura, S. Roy; Rajamani, Ramkumar; Langley, David R., Communication: Quantum polarized fluctuating charge model: A practical method to include ligand polarizability in biomolecular simulations, JOURNAL OF CHEMICAL PHYSICS, 135, 14470 (2011).
    5. Zimmerman, Paul M.; Bell, Franziska; Casanova, David and Head-Gordon, Martin, Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 19944 (2011).
    6. Behn, Andrew; Zimmerman, Paul M.; Bell, Alexis T.; Head-Gordon, Martin, Efficient exploration of reaction paths via a freezing string method, JOURNAL OF CHEMICAL PHYSICS, 135, 19944 (2011).
    7. Marsalek, Ondrej; Elles, Christopher G.; Pieniazek, Piotr A. and Pluharova, Eva; VandeVondele, Joost; Bradforth, Stephen E. and Jungwirth, Pavel, Chasing charge localization and chemical reactivity following photoionization in liquid water, JOURNAL OF CHEMICAL PHYSICS, 135, 19944 (2011).
    8. Parker, Shane M.; Ratner, Mark A.; Seideman, Tamar, Coherent control of molecular torsion, JOURNAL OF CHEMICAL PHYSICS, 135, 19944 (2011).
    9. Knippenberg, Stefan; Eisenbrandt, Pierre; Sistik, Lukas and Slavicek, Petr; Dreuw, Andreas, Simulation of Photoelectron Spectra Using the Reflection Principle in Combination with Unrestricted Excitation ADC(2) to Assess the Accuracy of Excited-State Calculations, CHEMPHYSCHEM, 12, 3180 (2011).
    10. Thomas, Anup; Chaitanya, Gunturu Krishna; Bhanuprakash, Kotamarthi; Prasad, Komuri M. M. Krishna, Substituents Destabilize the Molecule by Increasing Biradicaloid Character and Stabilize by Intramolecular Charge Transfer in the Derivatives of Benzobis(thiadiazole) and Thiadiazolothienopyrazine: A Computational Study, CHEMPHYSCHEM, 12, 3458 (2011).
    11. Ceotto, Michele; Tantardini, Gian Franco; Aspuru-Guzik, Alan, Fighting the curse of dimensionality in first-principles semiclassical calculations: Non-local reference states for large number of dimensions, JOURNAL OF CHEMICAL PHYSICS, 135, 3458 (2011).
    12. Kim, Jaehoon; Jung, Yousung, Accelerated Purification Using Generalized Nonpurifying Intermediate Functions for Large-Scale Self-Consistent Field Calculations, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3853 (2011).
    13. Behn, Andrew; Zimmerman, Paul M.; Bell, Alexis T.; Head-Gordon, Martin, Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and Applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 4019 (2011).
    14. Lamberti, Marina; Bortoluzzi, Marco; Paolucci, Gino and Pellecchia, Claudio, Synthesis and olefin polymerization activity of (quinolin-8-ylamino)phenolate and (quinolin-8-ylamido)phenolate Group 4 metal complexes, JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 351, 112 (2011).
    15. Galestokova, Zuzana; Sebesta, Radovan, Diastereoselective Mannich Reaction of Chiral Enolates Formed by Enantioselective Conjugate Addition of Grignard Reagents, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 351, 7092 (2011).
    16. Song, Chang-Ik; Rhee, Young Min, Development of Force Field Parameters for Oxyluciferin on its Electronic Ground and Excited States, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 111, 4091 (2011).
    17. Koerzdoerfer, Thomas; Sears, John S.; Sutton, Christopher and Bredas, Jean-Luc, Long-range corrected hybrid functionals for pi-conjugated systems: Dependence of the range-separation parameter on conjugation length, JOURNAL OF CHEMICAL PHYSICS, 135, 4091 (2011).
    18. Marcum, Jesse C.; Krylov, Anna I.; Weber, J. Mathias, Spectroscopy and Fragmentation of Undercoordinated Bromoiridates, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13482 (2011).
    19. Stueck, David; Baker, Thomas A.; Zimmerman, Paul; Kurlancheek, Westin; Head-Gordon, Martin, On the nature of electron correlation in C(60), JOURNAL OF CHEMICAL PHYSICS, 135, 13482 (2011).
    20. Zuev, Dmitry; Bravaya, Ksenia B.; Makarova, Maria V.; Krylov, Anna I., Effect of microhydration on the electronic structure of the chromophores of the photoactive yellow and green fluorescent proteins, JOURNAL OF CHEMICAL PHYSICS, 135, 13482 (2011).
    21. Casanova, David, The Role of the p Linker in Donor-p-Acceptor Organic Dyes for High-Performance Sensitized Solar Cells, CHEMPHYSCHEM, 12, 2979 (2011).
    22. Streitwieser, Andrew; Wan, Ieng Chim, AIM and NPA Studies of the Role of Polarization in Electronic Structures, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13072 (2011).
    23. Sidir, Yadigar Gulseven; Sidir, Isa; Tasal, Erol; Ogretir, Cemil, A Theoretical Study on Electronic Structure and Structure-Activity Properties of Novel Drug Precursor 6-Acylbenzothiazolon Derivatives, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 111, 3616 (2011).
    24. Liu, Jie; Liang, WanZhen, Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance, JOURNAL OF CHEMICAL PHYSICS, 135, 3616 (2011).
    25. Steele, Ryan P.; Tully, John C., A tiered approach to Monte Carlo sampling with self-consistent field potentials, JOURNAL OF CHEMICAL PHYSICS, 135, 3616 (2011).
    26. Bera, Partha P.; Head-Gordon, Martin; Lee, Timothy J., Initiating molecular growth in the interstellar medium via dimeric complexes of observed ions and molecules, ASTRONOMY \& ASTROPHYSICS, 535, 3616 (2011).
    27. Valero, Rosendo; Illas, Francesc; Truhlar, Donald G., Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3523 (2011).
    28. Steinmann, Stephan N.; Corminboeuf, Clemence, Comprehensive Bench marking of a Density-Dependent Dispersion Correction, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3567 (2011).
    29. Wen, Shuhao; Beran, Gregory J. O., Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3733 (2011).
    30. Hanamura, Hitoshi; Nemoto, Nobukatsu, Synthesis and properties of cyclopentadithiophene-based poly(silarylenesiloxane) derivatives, POLYMER, 52, 5282 (2011).
    31. Kowalczyk, Tim; Wang, Lee-Ping; Van Voorhis, Troy, Simulation of Solution Phase Electron Transfer in a Compact Donor-Acceptor Dyad, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 12135 (2011).
    32. Sears, John S.; Koerzdoerfer, Thomas; Zhang, Cai-Rong; Bredas, Jean-Luc, Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals, JOURNAL OF CHEMICAL PHYSICS, 135, 12135 (2011).
    33. Svoboda, Ondrej; Oncak, Milan; Slavicek, Petr, Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization, JOURNAL OF CHEMICAL PHYSICS, 135, 12135 (2011).
    34. Svoboda, Ondrej; Oncak, Milan; Slavicek, Petr, Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. I. Photoabsorption, JOURNAL OF CHEMICAL PHYSICS, 135, 12135 (2011).
    35. Isaacs, Eric B.; Sharifzadeh, Sahar; Ma, Biwu; Neaton, Jeffrey B., Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 2531 (2011).
    36. Solntsev, Kyril M.; Ghosh, Debashree; Amador, Adrian; Josowicz, Mira; Krylov, Anna I., What Drives the Redox Properties of Model Green Fluorescence Protein Chromophores?, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 2593 (2011).
    37. Lambrecht, Daniel S.; Clark, Gary N. I.; Head-Gordon, Teresa and Head-Gordon, Martin, Exploring the Rich Energy Landscape of Sulfate-Water Clusters SO(4)(2-) (H(2)O)(n=3-7): An Electronic Structure Approach, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 11438 (2011).
    38. Mak, Adrian M.; Lawler, Keith V.; Head-Gordon, Martin, Approximate spin-projected broken symmetry energies from optimized orbitals that are unrestricted in active pairs, CHEMICAL PHYSICS LETTERS, 515, 173 (2011).
    39. Kit, Oleg O.; Pastewka, Lars; Koskinen, Pekka, Revised periodic boundary conditions: Fundamentals, electrostatics, and the tight-binding approximation, PHYSICAL REVIEW B, 84, 173 (2011).
    40. Cavalcanti, Isabella M. F.; Mendonca, Elisangela A. M.; Lira, Mariane C. B.; Honrato, Sara B.; Camara, Celso A.; Amorim, Rosa V. S.; Mendes Filho, Josue; Rabello, Marcelo M.; Hernandes, Marcelo Z.; Ayala, Alejandro P.; Santos-Magalhaes, Nereide S., The encapsulation of beta-lapachone in 2-hydroxypropyl-beta-cyclodextrin inclusion complex into liposomes: A physicochemical evaluation and molecular modeling approach, EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 44, 332 (2011).
    41. Kulshrestha, Aman; Schomaker, Jennifer M.; Holmes, Daniel and Staples, Richard J.; Jackson, James E.; Borhan, Babak, Selectivity in the Addition Reactions of Organometallic Reagents to Aziridine-2-carboxaldehydes: The Effects of Protecting Groups and Substitution Patterns, CHEMISTRY-A EUROPEAN JOURNAL, 17, 12326 (2011).
    42. Si, Yu-bing; Zhong, Xin-xin; Zhang, Wei-wei; Zhao, Yi, Theoretical Investigation on Triplet Excitation Energy Transfer in Fluorene Dimer, CHINESE JOURNAL OF CHEMICAL PHYSICS, 24, 538 (2011).
    43. Burow, Asbjoern M.; Sierka, Marek, Linear Scaling Hierarchical Integration Scheme for the Exchange-Correlation Term in Molecular and Periodic Systems, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3097 (2011).
    44. Topper, Robert Q.; Feldmann, William V.; Markus, Isaac M. and Bergin, Denise; Sweeney, Paul R., Simulated Annealing and Density Functional Theory Calculations of Structural and Energetic Properties of the Ammonium Chloride Clusters (NH(4)Cl)(n), (NH(4)(+))(NH(4)Cl)(n), and (Cl(-))(NH(4)Cl)(n), n=1-13, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 10423 (2011).
    45. Yang, Eunkyung; Kirmaier, Christine; Krayer, Michael and Taniguchi, Masahiko; Kim, Han-Je; Diers, James R.; Bocian, David F.; Lindsey, Jonathan S.; Holten, Dewey, Photophysical Properties and Electronic Structure of Stable, Tunable Synthetic Bacteriochlorins: Extending the Features of Native Photosynthetic Pigments, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10801 (2011).
    46. Rau, Nathan J.; Wenthold, Paul G., Experimental Investigation of the Absolute Enthalpies of Formation of 2,3-, 2,4-, and 3,4-Pyridynes, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 10353 (2011).
    47. Haupert, Levi M.; Simpson, Garth J.; Slipchenko, Lyudmila V., Computational Investigation of Amine-Oxygen Exciplex Formation, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 10159 (2011).
    48. Ershova, Olga V.; Besley, Nicholas A., Theoretical calculations of the excited state potential energy surfaces of nitric oxide, CHEMICAL PHYSICS LETTERS, 513, 179 (2011).
    49. Profeta, Luisa T. M.; Sams, Robert L.; Johnson, Timothy J. and Williams, Stephen D., Quantitative Infrared Intensity Studies of Vapor-Phase Glyoxal, Methylglyoxal, and 2,3-Butanedione (Diacetyl) with Vibrational Assignments, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 9886 (2011).
    50. Madison, Tamika A.; Hutchison, Geoffrey R., Effects of Charge Localization on the Orbital Energies of Bithiophene Clusters, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 17558 (2011).
    51. Hohenstein, Edward G.; Jaeger, Heather M.; Carrell, Emily J. and Tschumper, Gregory S.; Sherrill, C. David, Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P(2), and PCCP, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 2842 (2011).
    52. DeFusco, Albert; Minezawa, Noriyuki; Slipchenko, Lyudmila V. and Zahariev, Federico; Gordon, Mark S., Modeling Solvent Effects on Electronic Excited States, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 2184 (2011).
    53. Hachmann, Johannes; Olivares-Amaya, Roberto; Atahan-Evrenk, Sule; Amador-Bedolla, Carlos; Sanchez-Carrera, Roel S.; Gold-Parker, Aryeh; Vogt, Leslie; Brockway, Anna M.; Aspuru-Guzik, Alan, The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 2241 (2011).
    54. Krishnamoorthy, P.; Sathyadevi, P.; Senthilkumar, K.; Muthiah, P. Thomas; Ramesh, R.; Dharmaraj, N., Copper(I) hydrazone complexes: Synthesis, structure, DNA binding, radical scavenging and computational studies, INORGANIC CHEMISTRY COMMUNICATIONS, 14, 1318 (2011).
    55. Chamberlain, Thomas W.; Meyer, Jannik C.; Biskupek, Johannes and Leschner, Jens; Santana, Adriano; Besley, Nicholas A. and Bichoutskaia, Elena; Kaiser, Ute; Khlobystov, Andrei N., Reactions of the inner surface of carbon nanotubes and nanoprotrusion processes imaged at the atomic scale, NATURE CHEMISTRY, 3, 732 (2011).
    56. Hohenstein, Edward G.; Duan, Jiana; Sherrill, C. David, Origin of the Surprising Enhancement of Electrostatic Energies by Electron-Donating Substituents in Substituted Sandwich Benzene Dimers, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 13244 (2011).
    57. Compaan, Katherine R.; Wilke, Jeremiah J.; Schaefer, III, Henry F., Aluminum Foils: The Contrasting Characters of Hyperconjugation and Steric Repulsion in Aluminum Dimetallocenes, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 13387 (2011).
    58. Booth, George H.; Cleland, Deidre; Thom, Alex J. W.; Alavi, Ali, Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods, JOURNAL OF CHEMICAL PHYSICS, 135, 13387 (2011).
    59. Deng, Jia; Gilbert, Andrew T. B.; Gill, Peter M. W., Communication: Efficient counterpoise corrections by a perturbative approach, JOURNAL OF CHEMICAL PHYSICS, 135, 13387 (2011).
    60. Kus, Tomasz; Krylov, Anna I., Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references, JOURNAL OF CHEMICAL PHYSICS, 135, 13387 (2011).
    61. Refaely-Abramson, Sivan; Baer, Roi; Kronik, Leeor, Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional, PHYSICAL REVIEW B, 84, 13387 (2011).
    62. Song, Chang-ik; Rhee, Young Min, Dynamics on the Electronically Excited State Surface of the Bioluminescent Firefly Luciferase-Oxyluciferin System, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 12040 (2011).
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    166. Obi-Egbedi, N. O.; Obot, I. B., Inhibitive properties, thermodynamic and quantum chemical studies of alloxazine on mild steel corrosion in H(2)SO(4), CORROSION SCIENCE, 53, 263 (2011).
    167. Sokolov, Alexander Yu; Schaefer, III, Henry F., Ground and excited state properties of photoactive platinum(IV) diazido complexes: Theoretical considerations, DALTON TRANSACTIONS, 40, 7571 (2011).
    168. Mass, Olga; Taniguchi, Masahiko; Ptaszek, Marcin; Springer, Joseph W.; Faries, Kaitlyn M.; Diers, James R.; Bocian, David F.; Holten, Dewey; Lindsey, Jonathan S., Structural characteristics that make chlorophylls green: interplay of hydrocarbon skeleton and substituents, NEW JOURNAL OF CHEMISTRY, 35, 76 (2011).
    169. Herbert, John M.; Jacobson, Leif D., Nature's most squishy ion: The important role of solvent polarization in the description of the hydrated electron, INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 30, 1 (2011).
    170. Khistyaev, Kirill; Bravaya, Ksenia B.; Kamarchik, Eugene and Kostko, Oleg; Ahmed, Musahid; Krylov, Anna I., The effect of microhydration on ionization energies of thymine, FARADAY DISCUSSIONS, 150, 313 (2011).
    171. Ramos-Cordoba, Eloy; Lambrecht, Daniel S.; Head-Gordon, Martin, Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations, FARADAY DISCUSSIONS, 150, 345 (2011).
    172. Besley, Nicholas A.; Robinson, David, Theoretical simulation of the spectroscopy and dynamics of a red copper protein, FARADAY DISCUSSIONS, 148, 55 (2011).
    173. Hayes, Robert; Imberti, Silvia; Warr, Gregory G.; Atkin, Rob, Pronounced sponge-like nanostructure in propylammonium nitrate, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 13544 (2011).
    174. Small, David W.; Head-Gordon, Martin, Post-modern valence bond theory for strongly correlated electron spins, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 19285 (2011).
    175. Mardirossian, Narbe; Parkhill, John A.; Head-Gordon, Martin, Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 19325 (2011).
    176. Beran, Gregory J. O.; Chronister, Eric L.; Daemen, Luke L. and Moehlig, Aaron R.; Mueller, Leonard J.; Oomens, Jos; Rice, Andrew; Santiago-Dieppa, David R.; Tham, Fook S.; Theel, Kelly; Yaghmaei, Sepideh; Morton, Thomas Hellman, Vibrations of a chelated proton in a protonated tertiary diamine, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 20380 (2011).
    177. Lin, Bo-Chao; Cheng, Cheu-Pyeng; You, Zhi-Qiang; Hsu, Chao-Ping, The role of CH-pi interaction in the charge transfer properties in tris(8-hydroxyquinolinato)aluminium(III), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 20704 (2011).
    178. Hayes, Robert; Imberti, Silvia; Warr, Gregory G.; Atkin, Rob, Amphiphilicity determines nanostructure in protic ionic liquids, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 3237 (2011).
    179. Golibrzuch, Kai; Ehlers, Florian; Scholz, Mirko; Oswald, Rainer; Lenzer, Thomas; Oum, Kawon; Kim, Hyungjun; Koo, Sangho, Ultrafast excited state dynamics and spectroscopy of 13,13 `-diphenyl-beta-carotene, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 6340 (2011).
    180. Ikuma, Naohiko; Susami, Yasunori; Oshima, Takumi, Notably Enhanced Reactivity of the Fulleroid anti-Bredt Double Bond in Diels-Alder Reactions, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 13, 6452 (2011).
    181. Marocco, Christian P.; Davis, Erik V.; Finnell, Julie E. and Phung-Hoang Nguyen; Mateer, Scott C.; Ghiviriga, Ion; Padgett, Clifford W.; Feske, Brent D., Asymmetric synthesis of (-)-fosfomycin and its trans-(1S,2S)-diastereomer using a biocatalytic reduction as the key step, TETRAHEDRON-ASYMMETRY, 22, 1784 (2011).
    182. DeFusco, Albert; Minezawa, Noriyuki; Slipchenko, Lyudmila V. and Zahariev, Federico; Gordon, Mark S., Modeling Solvent Effects on Electronic Excited States, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 2184 (2011).
    183. Reddy, Desigan; Akerman, Kate J.; Akerman, Matthew P.; Jaganyi, Deogratius, A kinetic investigation into the rate of chloride substitution from chloro terpyridine platinum(II) and analogous complexes by a series of azole nucleophiles, TRANSITION METAL CHEMISTRY, 36, 593 (2011).
    184. Huffman, Carmen L.; Williams, Melissa Lee; Benoist, D. Michelle; Overstreet, Richard E.; Jellen-McCullough, Emily E., Dependence of collision-induced dissociation energy on molecular degrees of freedom as a means to assess relative binding affinity in multivalent complexes, RAPID COMMUNICATIONS IN MASS SPECTROMETRY, 25, 2299 (2011).
    185. Lopez-Vallejo, Fabian; Fragoso-Serrano, Mabel; Alejandra Suarez-Ortiz, Gloria; Hernandez-Rojas, Adriana C. and Cerda-Garcia-Rojas, Carlos M.; Pereda-Miranda, Rogelio, Vicinal (1)H-(1)H NMR Coupling Constants from Density Functional Theory as Reliable Tools for Stereochemical Analysis of Highly Flexible Multichiral Center Molecules, JOURNAL OF ORGANIC CHEMISTRY, 76, 6057 (2011).
    186. Byler, D. Michael; Patel, Yogesh; Arbuckle-Keil, Georgia A., An IR study of poly-1,4-phenylenevinylene (PPV), the 2,5-dimethoxy derivative {[}(MeO)(2)-PPV], and their corresponding xanthate precursor polymers and monomers, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 79, 118 (2011).
    187. Patel, Dinesh G. ``Dan{''}; Ohnishi, Yu-ya; Yang, Yixing; Eom, Sang-Hyun; Farley, Richard T.; Graham, Kenneth R.; Xue, Jiangeng; Hirata, So; Schanze, Kirk S.; Reynolds, John R., Conjugated Polymers for Pure UV Light Emission: Poly(meta-phenylenes), JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 49, 557 (2011).
    188. Stec, Jozef; Thomas, Emma; Dixon, Sally; Whitby, Richard J., Tandem Insertion of Halocarbenoids and Lithium Acetylides into Zirconacycles: A Novel Rearrangement to Zirconium Alkenylidenates by beta-Addition to an Alkynyl Zirconocene, CHEMISTRY-A EUROPEAN JOURNAL, 17, 4896 (2011).
    189. Smith, Robert; Chung, Pil Seung; Steckel, Janice A.; Jhon, Myung S.; Biegler, Lorenz T., Force field parameter estimation of functional perfluoropolyether lubricants, JOURNAL OF APPLIED PHYSICS, 109, 4896 (2011).
    190. Reddy, D.; Jaganyi, D., Influence of the Bridging Azine Ligand on the Rate of Ligand Substitution in a Series of Dinuclear Platinum(II) Complexes, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 43, 161 (2011).
    191. Ringer, Ashley L.; MacKerell, Jr., Alexander., Calculation of the Vibrational Stark Effect Using a First-Principles Quantum Mechanical/Molecular Mechanical Approach, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 553 (2011).
    192. Difley, Seth; Van Voorhis, Troy, Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 594 (2011).
    193. Sini, Gjergji; Sears, John S.; Bredas, Jean-Luc, Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene-Tetracyanoquinodimethane (TTF-TCNQ) as a Model Case, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 602 (2011).
    194. Napolion, Brian; Anthony, Joya; Thompson, Patrina; McClendon, Eric E.; Walters, Wilbur L.; Williams, Quinton L., On the stability of S(OF)(2): A coupled-cluster analysis of the structures and thermochemical properties for conformers of sulfur-oxyfluorides, CHEMICAL PHYSICS LETTERS, 503, 29 (2011).
    195. Re, Suyong; Imai, Takashi; Jung, Jaewoon; Ten-No, Seiichiro and Sugita, Yuji, Geometrically Associative Yet Electronically Dissociative Character in the Transition State of Enzymatic Reversible Phosphorylation, JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 260 (2011).
    196. Jhon, Myung S.; Smith, Robert; Vemuri, Sesha Hari; Chung, Pil Seung; Kim, Dehee; Biegler, Lorenz T., Hierarchical Multiscale Modeling Method for Head/Disk Interface, IEEE TRANSACTIONS ON MAGNETICS, 47, 87 (2011).
    197. Lebedeva, Irina V.; Knizhnik, Andrey A.; Popov, Andrey M. and Lozovik, Yurii E.; Potapkin, Boris V., Interlayer interaction and relative vibrations of bilayer graphene, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 5687 (2011).
    2010 publications
    1. Lange, Adrian W.; Herbert, John M., A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach, JOURNAL OF CHEMICAL PHYSICS, 133, (2010).
    2. Thom, Alex J. W., Stochastic Coupled Cluster Theory, PHYSICAL REVIEW LETTERS, 105, (2010).
    3. Vydrov, Oleg A.; Van Voorhis, Troy, Nonlocal van der Waals density functional: The simpler the better, JOURNAL OF CHEMICAL PHYSICS, 133, (2010).
    4. Wang, Lee-Ping; Van Voorhis, Troy, Communication: Hybrid ensembles for improved force matching, JOURNAL OF CHEMICAL PHYSICS, 133, (2010).
    5. Stein, Tamar; Eisenberg, Helen; Kronik, Leeor; Baer, Roi, Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method, PHYSICAL REVIEW LETTERS, 105, (2010).
    6. Lebl, Tomas; Lorion, Magali M.; Jones, Alan M.; Philp, Douglas; Westwood, Nicholas J., Synthesis and characterisation of medium-sized ring systems by oxidative cleavage. Part 2: Insights from the study of ring expanded analogues, TETRAHEDRON, 66, 9694 (2010).
    7. Beran, Gregory J. O.; Nanda, Kaushik, Predicting Organic Crystal Lattice Energies with Chemical Accuracy, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 1, 3480 (2010).
    8. Liang, Liyuan; Rassolov, Vitaly A., Fermi Contact Spin Density Calculations of Aromatic Radicals, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 20648 (2010).
    9. Vura-Weis, Josh; Newton, Marshall D.; Wasielewski, Michael R. and Subotnik, Joseph E., Characterizing the Locality of Diabatic States for Electronic Excitation Transfer By Decomposing the Diabatic Coupling, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 20449 (2010).
    10. Yeganeh, Sina; Van Voorhis, Troy, Triplet Excitation Energy Transfer with Constrained Density Functional Theory, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 20756 (2010).
    11. Herrmann, Carmen; Solomon, Gemma C.; Ratner, Mark A., Local Pathways in Coherent Electron Transport through Iron Porphyrin Complexes: A Challenge for First-Principles Transport Calculations, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 20813 (2010).
    12. Larkin, Joseph D.; Fossey, John S.; James, Tony D.; Brooks, Bernard R.; Bock, Charles W., A Computational Investigation of the Nitrogen-Boron Interaction in o-(N,N-Dialkylaminomethyl)arylboronate Systems, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 12531 (2010).
    13. Wangpradit, Orarat; Moman, Edelmiro; Nolan, Kevin B.; Buettner, Garry R.; Robertson, Larry W.; Luthe, Gregor, Observation of an unusual electronically distorted semiquinone radical of PCB metabolites in the active site of prostaglandin H synthase-2, CHEMOSPHERE, 81, 1501 (2010).
    14. Marshall, Michael S.; Sears, John S.; Burns, Lori A.; Bredas, Jean-Luc; Sherrill, C. David, An Error and Efficiency Analysis of Approximations to Moller-Plesset Perturbation Theory, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 3681 (2010).
    15. Janciene, R.; Stumbreviciute, Z.; Vektariene, A.; Sirutkaitis, R.; Podeniene, D.; Palaima, A.; Puodziunaite, B., INTERACTION OF DERIVATIVES OF 7-AMINO-1,5-BENZO-DIAZEPIN-2-ONES WITH alpha,beta-UNSATURATED KETONES, CHEMISTRY OF HETEROCYCLIC COMPOUNDS, 46, 998 (2010).
    16. Moore, Amanda M.; Yeganeh, Sina; Yao, Yuxing; Claridge, Shelley A.; Tour, James M.; Ratner, Mark A.; Weiss, Paul S., Polarizabilities of Adsorbed and Assembled Molecules: Measuring the Conductance through Buried Contacts, ACS NANO, 4, 7630 (2010).
    17. Langhals, Heinz; Esterbauer, Andreas J.; Walter, Andreas and Riedle, Eberhard; Pugliesi, Igor, Forster Resonant Energy Transfer in Orthogonally Arranged Chromophores, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 16777 (2010).
    18. Casanova, David; Alemany, Pere, Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 15523 (2010).
    19. Harbach, Philipp H. P.; Dreuw, Andreas, A fresh look at excitonically coupled chromophores from a Jahn-Teller perspective, CHEMICAL PHYSICS, 377, 78 (2010).
    20. Bravaya, Ksenia B.; Kostko, Oleg; Dolgikh, Stanislav; Landau, Arie; Ahmed, Musahid; Krylov, Anna I., Electronic Structure and Spectroscopy of Nucleic Acid Bases: Ionization Energies, Ionization-Induced Structural Changes, and Photoelectron Spectra, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 12305 (2010).
    21. Greyson, Eric C.; Vura-Weis, Josh; Michl, Josef; Ratner, Mark A., Maximizing Singlet Fission in Organic Dimers Theoretical Investigation of Triplet Yield in the Regime of Localized Excitation and Fast Coherent Electron Transter, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 14168 (2010).
    22. Greyson, Eric C.; Stepp, Brian R.; Chen, Xudong; Schwerin, Andrew F.; Paci, Irina; Smith, Millicent B.; Akdag, Akin and Johnson, Justin C.; Nozik, Arthur J.; Michl, Josef; Ratner, Mark A., Singlet Exciton Fission for Solar Cell Applications Energy Aspects of Interchromophore Coupling, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 14223 (2010).
    23. Solomon, Gemma C.; Vura-Weis, Josh; Herrmann, Carmen and Wasielewski, Michael R.; Ratner, Mark A., Understanding Coherent Transport through pi-Stacked Systems upon Spatial Dislocation, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 14735 (2010).
    24. Wannakao, Sippakorn; Boekfa, Bundet; Khongpracha, Pipat and Probst, Michael; Limtrakul, Jumras, Oxidative Dehydrogenation of Propane over a VO(2)-Exchanged MCM-22 Zeolite: A DFT Study, CHEMPHYSCHEM, 11, 3432 (2010).
    25. Bernard, Yves A.; Crittenden, Deborah L.; Gill, Peter M. W., Distribution of r center dot p in Atomic Systems p, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 11984 (2010).
    26. Steele, Ryan P.; Tully, John C., Accelerated ab initio molecular dynamics with response equation extrapolation, CHEMICAL PHYSICS LETTERS, 500, 167 (2010).
    27. Lin, Chao-Chen; Velusamy, Marappan; Chou, Hsien-Hsin; Lin, Jiann T.; Chou, Pi-Tai, Synthesis and characterization of naphthalene diimide (NDI)-based near infrared chromophores with two-photon absorbing properties, TETRAHEDRON, 66, 8629 (2010).
    28. Takatani, Tait; Sears, John S.; Sherrill, C. David, Assessing the Performance of Density Functional Theory For the Electronic Structure of Metal-Salens: The M06 Suite of Functionals and the d(4)-Metals, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 11714 (2010).
    29. Xie, Hong-Bin; Zhou, Yanzi; Zhang, Yingkai; Johnson, J. Karl, Reaction Mechanism of Monoethanolamine with CO(2) in Aqueous Solution from Molecular Modeling, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 11844 (2010).
    30. Steele, Ryan P.; Head-Gordon, Martin; Tully, John C., Ab Initio Molecular Dynamics with Dual Basis Set Methods, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 11853 (2010).
    31. Ricks, Annie Butler; Solomon, Gemma C.; Colvin, Michael T. and Scott, Amy M.; Chen, Kun; Ratner, Mark A.; Wasielewski, Michael R., Controlling Electron Transfer in Donor-Bridge-Acceptor Molecules Using Cross-Conjugated Bridges, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 15427 (2010).
    32. Sidir, Yadigar Gulseven; Sidir, Isa; Berber, Halil; Tasal, Erol; Ogretir, Cemil, Spectroscopic Determination of Acid Dissociation Constants of Some Novel Drug Precursor 6-Acylbenzothiazolon Derivatives, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 55, 4752 (2010).
    33. O'Brien, Jeremy T.; Prell, James S.; Berden, Giel; Oomens, Jos; Williams, Evan R., Effects of anions on the zwitterion stability of Glu, His and Arg investigated by IRMPD spectroscopy and theory, INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 297, 116 (2010).
    34. Steinmann, Stephan N.; Wodrich, Matthew D.; Corminboeuf, Clemence, Overcoming systematic DFT errors for hydrocarbon reaction energies, THEORETICAL CHEMISTRY ACCOUNTS, 127, 429 (2010).
    35. Hutka, Martin; Polackova, Viera; Marak, Jozef; Kaniansky, Dusan; Sebesta, Radovan; Toma, Stefan, Enantioselective Organocatalytic Michael Additions of Oxyacetaldehydes to Nitroolefins, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 127, 6430 (2010).
    36. Rocchigiani, Luca; Bellachioma, Gianfranco; Ciancaleoni, Gianluca; Crocchianti, Stefano; Lagana, Antonio; Zuccaccia, Cristiano; Zuccaccia, Daniele; Macchioni, Alceo, Anion-Dependent Tendency of Di-Long-Chain Quaternary Ammonium Salts to Form Ion Quadruples and Higher Aggregates in Benzene, CHEMPHYSCHEM, 11, 3243 (2010).
    37. Jacobson, Leif D.; Herbert, John M., A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum, JOURNAL OF CHEMICAL PHYSICS, 133, 3243 (2010).
    38. Kamarchik, Eugene; Koziol, Lucas; Reisler, Hanna; Bowman, Joel M.; Krylov, Anna I., Roaming Pathway Leading to Unexpected Water plus Vinyl Products in C(2)H(4)OH Dissociation, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 1, 3058 (2010).
    39. Kim, Sunghwan; Schaefer, III, Henry F., Vertical detachment energies of anionic thymidine: Microhydration effects, JOURNAL OF CHEMICAL PHYSICS, 133, 3058 (2010).
    40. Imberti, Silvia; Bowron, Daniel T., Formic and acetic acid aggregation in the liquid state, JOURNAL OF PHYSICS-CONDENSED MATTER, 22, 3058 (2010).
    41. Proud, Adam J.; Pearson, Jason K., A simultaneous probability density for the intracule and extracule coordinates, JOURNAL OF CHEMICAL PHYSICS, 133, 3058 (2010).
    42. Kahan, Anat; Bazanov, Boris; Haas, Yehuda, The Photophysics of a Polar Molecule in a Nonpolar Cryogenic Glass - The Effects of Dimerization on (1-Butyl-4-(1H-inden-1-ylidene)-1,4-dihydropyridine (BIDP), JOURNAL OF PHYSICAL CHEMISTRY A, 114, 10563 (2010).
    43. Hatay, Imren; Su, Bin; Mendez, Manuel A.; Corminboeuf, Clemence; Khoury, Tony; Gros, Claude P.; Bourdillon, Melanie; Meyer, Michel; Barbe, Jean-Michel; Ersoz, Mustafa; Zalis, Stanislav; Samec, Zdenek; Girault, Hubert H., Oxygen Reduction Catalyzed by a Fluorinated Tetraphenylporphyrin Free Base at Liquid/Liquid Interfaces, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 13733 (2010).
    44. Imai, Kazutoshi; Hatano, Sayaka; Kimoto, Atsushi; Abe, Jiro and Tamai, Yasufumi; Nemoto, Nobukatsu, Optical and electronic properties of siloxane-bridged cyclic dimers with naphthylene or pyrenylene moieties, TETRAHEDRON, 66, 8012 (2010).
    45. Casanova, David; Alemany, Pere; Alvarez, Santiago, Symmetry Measures of the Electron Density, JOURNAL OF COMPUTATIONAL CHEMISTRY, 31, 2389 (2010).
    46. Jiang, Yu Lin; Patel, Puneet; Klein, Suzane M., A fluorescein-containing, small-molecule, water-soluble receptor for cytosine free bases, BIOORGANIC \& MEDICINAL CHEMISTRY, 18, 7034 (2010).
    47. Sambasivan, Sunderraman; Kim, Sung-Gon; Choi, Sun Mi; Rhee, Young Min; Ahn, Kyo Han, C(3)-Symmetric Cage-like Receptors: Chiral Discrimination of alpha-Chiral Amines in a Confined Space, ORGANIC LETTERS, 12, 4228 (2010).
    48. Kowalczyk, Tim; Lin, Ziliang; Van Voorhis, Troy, Fluorescence Quenching by Photoinduced Electron Transfer in the Zn(2+) Sensor Zinpyr-1: A Computational Investigation, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 10427 (2010).
    49. Sears, John S.; Chance, Ronald R.; Bredas, Jean-Luc, Torsion Potential in Polydiacetylene: Accurate Computations on Oligomers Extrapolated to the Polymer Limit, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 13313 (2010).
    50. Parkhill, John A.; Head-Gordon, Martin, A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: The singles plus doubles models, JOURNAL OF CHEMICAL PHYSICS, 133, 13313 (2010).
    51. Walker, Victoria E. J.; Castillo, Norberto; Matta, Cherif F. and Boyd, Russell J., The Effect of Multiplicity on the Size of Iron(II) and the Structure of Iron(II) Porphyrins, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 10315 (2010).
    52. Baker, Thomas A.; Head-Gordon, Martin, Modeling the Charge Transfer between Alkali Metals and Polycyclic Aromatic Hydrocarbons Using Electronic Structure Methods, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 10326 (2010).
    53. Mishra, Brijesh Kumar; Arey, J. Samuel; Sathyamurthy, N., Stacking and Spreading Interaction in N-Heteroaromatic Systems, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 9606 (2010).
    54. Wang, Jinhua; Domin, Dominik; Austin, Brian; Zubarev, Dmitry Yu; McClean, Jarrod; Frenklach, Michael; Cui, Tian; Lester, Jr., William A., A Diffusion Monte Carlo Study of the O-H Bond Dissociation of Phenol, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 9832 (2010).
    55. Bera, Partha P.; Nuevo, Michel; Milam, Stefanie N.; Sandford, Scott A.; Lee, Timothy J., Mechanism for the abiotic synthesis of uracil via UV-induced oxidation of pyrimidine in pure H(2)O ices under astrophysical conditions, JOURNAL OF CHEMICAL PHYSICS, 133, 9832 (2010).
    56. Li, Zhitao, Computational study of the influence of cyclic protecting groups in stereoselectivity of glycosylation reactions, CARBOHYDRATE RESEARCH, 345, 1952 (2010).
    57. Harbach, Philipp H. P.; Borowka, Julia; Bohnwagner, Mercedes-Vanessa; Dreuw, Andreas, DNA (6-4) Photolesion Repair Occurs in the Electronic Ground State of the TT Dinucleotide Dimer Radical Anion, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 1, 2556 (2010).
    58. Ghysels, An; Verstraelen, Toon; Hemelsoet, Karen; Waroquier, Michel; Van Speybroeck, Veronique, TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 50, 1736 (2010).
    59. Zhu, Xiao; Mackerell, Jr., Alexander D., Polarizable Empirical Force Field for Sulfur-Containing Compounds Based on the Classical Drude Oscillator Model, JOURNAL OF COMPUTATIONAL CHEMISTRY, 31, 2330 (2010).
    60. Mroz, Pawel; Huang, Ying-Ying; Szokalska, Angelika and Zhiyentayev, Timur; Janjua, Sahar; Nifli, Artemissia-Phoebe and Sherwood, Margaret E.; Ruzie, Christian; Borbas, K. Eszter and Fan, Dazhong; Krayer, Michael; Balasubramanian, Thiagarajan and Yang, Eunkyung; Kee, Hooi Ling; Kirmaier, Christine; Diers, James R.; Bocian, David F.; Holten, Dewey; Lindsey, Jonathan S.; Hamblin, Michael R., Stable synthetic bacteriochlorins overcome the resistance of melanoma to photodynamic therapy, FASEB JOURNAL, 24, 3160 (2010).
    61. Diers, James R.; Taniguchi, Masahiko; Holten, Dewey; Lindsey, Jonathan S.; Bocian, David F., Probing the Rate of Hole Transfer in Oxidized Porphyrin Dyads Using Thallium Hyperfine Clocks, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 12121 (2010).
    62. Taniguchi, Masahiko; Mass, Olga; Boyle, Paul D.; Tang, Qun and Diers, James R.; Bocian, David F.; Holten, Dewey; Lindsey, Jonathan S., Structural studies of sparsely substituted synthetic chlorins and phorbines establish benchmarks for changes in the ligand core and framework of chlorophyll macrocycles, JOURNAL OF MOLECULAR STRUCTURE, 979, 27 (2010).
    63. Murray, Christopher W.; Carr, Maria G.; Callaghan, Owen and Chessari, Gianni; Congreve, Miles; Cowan, Suzanna; Coyle, Joseph E.; Downham, Robert; Figueroa, Eva; Frederickson, Martyn; Graham, Brent; McMenamin, Rachel; O'Brien, M. Alistair and Patel, Sahli; Phillips, Theresa R.; Williams, Glyn; Woodhead, Andrew J.; Woolford, Alison J. -A., Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency, JOURNAL OF MEDICINAL CHEMISTRY, 53, 5942 (2010).
    64. Subotnik, Joseph E.; Vura-Weis, Josh; Sodt, Alex J.; Ratner, Mark A., Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston-Ruedenberg Localized Diabatization, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 8665 (2010).
    65. Slipchenko, Lyudmila V., Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 8824 (2010).
    66. Sode, Olaseni; Hirata, So, Second-Order Many-Body Perturbation Study of Solid Hydrogen Fluoride, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 8873 (2010).
    67. You, Zhi-Qiang; Hsu, Chao-Ping, The fragment spin difference scheme for triplet-triplet energy transfer coupling, JOURNAL OF CHEMICAL PHYSICS, 133, 8873 (2010).
    68. Mattiza, Jens T.; Meyer, Vera J.; Duddeck, Helmut, Stereoisomeric 2-butylphenylsulfoxides and their binding modes in the adduct formation with an enantiopure dirhodium tetracarboxylate complex, JOURNAL OF MOLECULAR STRUCTURE, 978, 86 (2010).
    69. Liu, Kuan-Lin; Lee, Sheng-Jui; Chen, I-Chia; Hsu, Chao-Ping and Yeh, Mei-Yu; Luh, Tien-Yau, Ultrafast Energy Transfer in a Regioregular Silylene-Spaced Copolymer, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 13909 (2010).
    70. Bell, Franziska; Casanova, David; Head-Gordon, Martin, Theoretical Study of Substituted PBPB Dimers: Structural Analysis, Tetraradical Character, and Excited States, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 11314 (2010).
    71. Kaduk, Benjamin; Van Voorhis, Troy, Communication: Conical intersections using constrained density functional theory-configuration interaction, JOURNAL OF CHEMICAL PHYSICS, 133, 11314 (2010).
    72. Closser, Kristina D.; Head-Gordon, Martin, Ab Initio Calculations on the Electronically Excited States of Small Helium Clusters, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 8023 (2010).
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    178. Knippenberg, Stefan; Starcke, Jan Hendrik; Wormit, Michael and Dreuw, Andreas, The low-lying excited states of neutral polyacenes and their radical cations: a quantum chemical study employing the algebraic diagrammatic construction scheme of second order, MOLECULAR PHYSICS, 108, 24 (2010).
    179. Bartlett, Rodney J.; Trickey, Samuel B., Foreword, MOLECULAR PHYSICS, 108, 2815 (2010).
    180. Kirmaier, Christine; Song, Hee-eun; Yang, Eunkyung; Schwartz, Jennifer K.; Hindin, Eve; Diers, James R.; Loewe, Robert S. and Tomizaki, Kin-ya; Chevalier, Fabien; Ramos, Lavoisier; Birge, Robert R.; Lindsey, Jonathan S.; Bocian, David F.; Holten, Dewey, Excited-State Photodynamics of Perylene-Porphyrin Dyads 5 Tuning Light-Harvesting Characteristics via Perylene Substituents, Connection Motif, and Three-Dimensional Architecture, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 14249 (2010).
    181. Mueh, Frank; Madjet, Mohamed El-Amine; Renger, Thomas, Structure-Based Identification of Energy Sinks in Plant Light-Harvesting Complex II, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 13517 (2010).
    182. Gribakin, G. F.; Young, J. A.; Surko, C. M., Positron-molecule interactions: Resonant attachment, annihilation, and bound states, REVIEWS OF MODERN PHYSICS, 82, 2557 (2010).
    183. Hanrath, Michael; Engels-Putzka, Anna, An efficient matrix-matrix multiplication based antisymmetric tensor contraction engine for general order coupled cluster, JOURNAL OF CHEMICAL PHYSICS, 133, 1255 (2010).
    184. Plotner, Jurgen; Tozer, David J.; Dreuw, Andreas, Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 2315 (2010).
    185. Chaudhuri, Tandrima; Nayak, Sandip K.; Chattopadhyay, Subrata and Banerjee, Manas, Environmental effects on luminescence of meso-tetra-2-chlorophenylporphyrin, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 76, 230 (2010).
    186. Popov, A. M.; Lozovik, Y. E.; Kulish, A. S.; Bichoutskaia, E., High Frequency Electromechanical Memory Cells Based on Telescoping Carbon Nanotubes, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 10, 4322 (2010).
    187. Rayson, M. J., Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis, COMPUTER PHYSICS COMMUNICATIONS, 181, 1051 (2010).
    188. Huang, Ying-Ying; Mroz, Pawel; Zhiyentayev, Timur; Sharma, Sulbha K.; Balasubramanian, Thiagarajan; Ruzie, Christian and Krayer, Michael; Fan, Dazhong; Borbas, K. Eszter; Yang, Eunkyung; Kee, Hooi Ling; Kirmaier, Christine; Diers, James R.; Bocian, David F.; Holten, Dewey; Lindsey, Jonathan S. and Hamblin, Michael R., In Vitro Photodynamic Therapy and Quantitative Structure-Activity Relationship Studies with Stable Synthetic Near-Infrared-Absorbing Bacteriochlorin Photosensitizers, JOURNAL OF MEDICINAL CHEMISTRY, 53, 4018 (2010).
    189. Kocherzhenko, Aleksey A.; Grozema, Ferdinand C.; Siebbeles, Laurens D. A., Charge Transfer Through Molecules with Multiple Pathways: Quantum Interference and Dephasing, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 7973 (2010).
    190. Hori, Takaaki; Osuka, Atsuhiro, Nucleophilic Substitution Reactions of meso-5,10,15-Tris(pentafluorophenyl)corrole, Synthesis of ABC-Type Corroles and Corrole-Based Organogels, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 7, 2379 (2010).
    191. Ikuma, Naohiko; Susami, Yasunori; Oshima, Takumi, Kinetics and regioselectivity in the Diels-Alder reaction of fulleroids vs. methanofullerene and C(60), ORGANIC \& BIOMOLECULAR CHEMISTRY, 8, 1394 (2010).
    192. Parker, Anthony W.; Lin, Ching Yeh; George, Michael W.; Towrie, Michael; Kuimova, Marina K., Infrared Characterization of the Guanine Radical Cation: Finger Printing DNA Damage, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 3660 (2010).
    193. Adolphs, Julian; Mueh, Frank; Madjet, Mohamed El-Amine; Busch, Marcel Schmidt Am; Renger, Thomas, Structure-Based Calculations of Optical Spectra of Photosystem I Suggest an Asymmetric Light-Harvesting Process, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 3331 (2010).
    194. Shen, Lei; Zhang, Bailin; Suits, Arthur G., Photoelectron Imaging and (2+1) Resonance Enhanced Multiphoton Ionization Spectroscopy Study of 2-Butanone Photoionization Dynamics, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 3114 (2010).
    195. Tanikawa, Hiroharu; Ishii, Kazuhiro; Kubota, Shun; Sasanuma, Takashi; Yagai, Shiki; Kitamura, Akihide; Karatsu, Takashi, EFFECT OF NITRO-SUBSTITUTON ON THE PHOTOCHEMISTRY OF 3-PIPERIDINO-1,2-BENZISOTHIAZOLE DERIVATIVES: A MECHANISTIC INVESTIGATION, HETEROCYCLES, 81, 659 (2010).
    196. Simpkins, Nigel S.; Taylor, James D.; Weller, Michael D. and Hayes, Christopher J., Synthesis of Nemorosone via a Difficult Bridgehead Substitution Reaction, SYNLETT, 81, 639 (2010).
    197. Asahara, Haruyasu; Saito, Kohta; Ikuma, Naohiko; Oshima, Takumi, Kinetic Evidence for Dihapto (eta(2)) pi-Aryl Participation in Acid-Catalyzed Ring Opening of Diarylhomobenzoquinone Epoxides, JOURNAL OF ORGANIC CHEMISTRY, 75, 733 (2010).
    198. Scott, Adina; Risko, Chad; Valley, Nicholas; Ratner, Mark A.; Janes, David B., Molecular modulation of Schottky barrier height in metal-molecule-silicon diodes: Capacitance and simulation results, JOURNAL OF APPLIED PHYSICS, 107, 733 (2010).
    199. Tiba, Felicia; Jaganyi, Deogratius; Mambanda, Allen, Meridional anchorage of coordinate occupancy by a planar tridentate ligand and its effect on ligand substitution reactions of octahedral ruthenium(II) complexes, JOURNAL OF COORDINATION CHEMISTRY, 63, 2542 (2010).
    200. Kobatake, Takayuki; Yoshida, Suguru; Yortmitsu, Hideki; Oshima, Koichiro, Reaction of 2-(2,2,2-Trifluoroethylidene)-1,3-dithiane 1-Oxide with Ketones under Pummerer Conditions and Its Application to the Synthesis of 3-Trifluoromethyl-Substituted Five-Membered Heteroarenes, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 49, 2340 (2010).
    201. Mambanda, Allen; Jaganyi, Deogratius; Hochreuther, Stephanie and van Eldik, Rudi, Tuning the reactivity of chelated dinuclear Pt(II) complexes through a flexible diamine linker. A detailed kinetic and mechanistic study, DALTON TRANSACTIONS, 39, 3595 (2010).
    202. Hains, Alexander W.; Ramanan, Charusheela; Irwin, Michael D. and Liu, Jun; Wasielewski, Michael R.; Marks, Tobin J., Designed Bithiophene-Based Interfacial Layer for High-Efficiency Bulk-Heterojunction Organic Photovoltaic Cells. Importance of Interfacial Energy Level Matching, ACS APPLIED MATERIALS \& INTERFACES, 2, 175 (2010).
    203. Letizia, Joseph A.; Cronin, Scott; Ortiz, Rocio Ponce and Facchetti, Antonio; Ratner, Mark A.; Marks, Tobin J., Phenacyl-Thiophene and Quinone Semiconductors Designed for Solution Processability and Air-Stability in High Mobility n-Channel Field-Effect Transistors, CHEMISTRY-A EUROPEAN JOURNAL, 16, 1911 (2010).
    204. Chein, Rong-Jie; Corey, E. J., Strong Conformational Preferences of Heteroaromatic Ethers and Electron Pair Repulsion, ORGANIC LETTERS, 12, 132 (2010).
    205. Ershova, Olga V.; Lillestolen, Timothy C.; Bichoutskaia, Elena, Study of polycyclic aromatic hydrocarbons adsorbed on graphene using density functional theory with empirical dispersion correction, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 6483 (2010).
    206. Ding, Bei; Washington, Victoria; Dunietz, Barry D., On the conditions for enhanced transport through molecular junctions based on metal centres ligated by pairs of pyridazino-derived ligands, MOLECULAR PHYSICS, 108, 24 (2010).
    2009 publications
    1. Stein, Tamar; Kronik, Leeor; Baer, Roi, Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles, JOURNAL OF CHEMICAL PHYSICS, 131, (2009).
    2. Robertson, Jeremy; Tyrrell, Andrew J.; Chovatia, Praful T. and Skerratt, Sarah, Synthesis of pyrrolidin-3-ones from dihydropyran precursors via spiro-N,O-acetals, TETRAHEDRON LETTERS, 50, 7141 (2009).
    3. Salzner, Ulrike; Baer, Roi, Koopmans' springs to life, JOURNAL OF CHEMICAL PHYSICS, 131, 7141 (2009).
    4. Cheng, Qianyi; Evangelista, Francesco A.; Simmonett, Andrew C. and Yamaguchi, Yukio; Schaefer, III, Henry F., Water Dimer Radical Cation: Structures, Vibrational Frequencies, and Energetics, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 13779 (2009).
    5. Fahie, Kamau; Hu, Po; Swatkoski, Stephen; Cotter, Robert J. and Zhang, Yingkai; Wolberger, Cynthia, Side chain specificity of ADP-ribosylation by a sirtuin, FEBS JOURNAL, 276, 7159 (2009).
    6. Wang, Manhui; May, Andrew J.; Knowles, Peter J., Parallel programming interface for distributed data, COMPUTER PHYSICS COMMUNICATIONS, 180, 2673 (2009).
    7. Rassolov, Vitaly A., Semiclassical electron correlation operator, JOURNAL OF CHEMICAL PHYSICS, 131, 2673 (2009).
    8. Springer, Mitchell G.; Hlavacek, Nikolaus C.; Jagusch, Sydney P.; Johnson, Andrew R.; Drucker, Stephen, Cavity Ringdown Spectrum of the T(1)(n,pi{*}) <- S(0) Transition of 4-Cyclopentene-1,3-dione, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 13318 (2009).
    9. Gao, Fang; Liang, Wan Zhen; Zhao, Yang, Vibrationally Resolved Absorption and Emission Spectra of Rubrene Multichromophores: Temperature and Aggregation Effects, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 12847 (2009).
    10. Ashworth, Ian W.; Miles, Jonathan A. L.; Nelson, David J. and Percy, Jonathan M.; Singh, Kuldip, Trisubstituted cyclooctene synthesis at the limits of relay ring-closing metathesis: a racemic difluorinated analogue of fucose, TETRAHEDRON, 65, 9637 (2009).
    11. Yang, Yang; Cui, Qiang, The Hydrolysis Activity of Adenosine Triphosphate in Myosin: A Theoretical Analysis of Anomeric Effects and the Nature of the Transition State, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 12439 (2009).
    12. Bera, Partha P.; Francisco, Joseph S.; Lee, Timothy J., Identifying the Molecular Origin of Global Warming, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 12694 (2009).
    13. Goodrow, Anthony; Bell, Alexis T.; Head-Gordon, Martin, Are Spin-Forbidden Crossings a Bottleneck in Methanol Oxidation?, JOURNAL OF PHYSICAL CHEMISTRY C, 113, 19361 (2009).
    14. Chai, Jeng-Da; Head-Gordon, Martin, Long-range corrected double-hybrid density functionals, JOURNAL OF CHEMICAL PHYSICS, 131, 19361 (2009).
    15. Harb, M.; Rabilloud, F.; Simon, D., Structure and optical properties of core-shell bimetallic Ag(n)Ni(n) clusters: Comparison with pure silver and nickel clusters, JOURNAL OF CHEMICAL PHYSICS, 131, 19361 (2009).
    16. Kim, Jeongho; Huxter, Vanessa M.; Curutchet, Carles; Scholes, Gregory D., Measurement of Electron-Electron Interactions and Correlations Using Two-Dimensional Electronic Double-Quantum Coherence Spectroscopy, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 12122 (2009).
    17. Pan, Fei; Gao, Fang; Liang, WanZhen; Zhao, Yi, Nature of Low-Lying Excited States in H-Aggregated Perylene Bisimide Dyes: Results of TD-LRC-DFT and the Mixed Exciton Model, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 14581 (2009).
    18. Janciene, Regina; Stumbreviciute, Zita; Vektariene, Ausra and Kosychova, Lidija; Klimavicius, Algirdas; Palaima, Algirdas and Puodziunaite, Benedikta, Synthesis of Novel Annelated Systems Based on the Interaction and Reactivity Estimation of Amino-1,5-benzodiazepin-2-ones with Dimethyl-2-oxoglutaconate, JOURNAL OF HETEROCYCLIC CHEMISTRY, 46, 1339 (2009).
    19. Ploetner, J.; Dreuw, A., Molecular Mechanism of the Z/E-Photoisomerization of Hemithioindigo Hemistilbene, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 11882 (2009).
    20. Robinson, David; Besley, Nicholas A.; O'Shea, Paul; Hirst, Jonathan D., Calculating the Fluorescence of 5-Hydroxytryptophan in Proteins, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 14521 (2009).
    21. Wu, Qin; Ayers, Paul W.; Zhang, Yingkai, Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies, JOURNAL OF CHEMICAL PHYSICS, 131, 14521 (2009).
    22. Elizabeth Gonzalez-Cabrera, Adriana; Garcia-Sanchez, Eduardo and Humberto Mendoza-Huizar, Luis, Analysis of the experimental pressure-temperature behavior in the isotropic-nematic phase transition for p-azoxianisol by using different Convex Peg models, JOURNAL OF MOLECULAR LIQUIDS, 149, 22 (2009).
    23. Starcke, Jan Hendrik; Wormit, Michael; Dreuw, Andreas, Nature of the lowest excited states of neutral polyenyl radicals and polyene radical cations, JOURNAL OF CHEMICAL PHYSICS, 131, 22 (2009).
    24. Bruque, Nicolas A.; Ashraf, M. K.; Beran, Gregory J. O. and Helander, Thomas R.; Lake, Roger K., Conductance of a conjugated molecule with carbon nanotube contacts, PHYSICAL REVIEW B, 80, 22 (2009).
    25. Rhee, Young Min; Casanova, David; Head-Gordon, Martin, Performance of Quasi-Degenerate Scaled Opposite Spin Perturbation Corrections to Single Excitation Configuration Interaction for Excited State Structures and Excitation Energies with Application to the Stokes Shift of 9-Methyl-9,10-dihydro-9-silaphenanthrene, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 10564 (2009).
    26. Oana, C. Melania; Krylov, Anna I., Cross sections and photoelectron angular distributions in photodetachment from negative ions using equation-of-motion coupled-cluster Dyson orbitals, JOURNAL OF CHEMICAL PHYSICS, 131, 10564 (2009).
    27. Thom, Alex J. W.; Head-Gordon, Martin, Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction, JOURNAL OF CHEMICAL PHYSICS, 131, 10564 (2009).
    28. Sherrill, C. David; Takatani, Tait; Hohenstein, Edward G., An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene-Methane, and Benzene-H(2)S, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 10146 (2009).
    29. Bush, Matthew F.; O'Brien, Jeremy T.; Prell, James S.; Wu, Chih-Che; Saylkally, Richard J.; Williams, Evan R., Hydration of Alkaline Earth Metal Dications: Effects of Metal Ion Size Determined Using Infrared Action Spectroscopy, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 13270 (2009).
    30. Reger, Daniel L.; Debreczeni, Agota; Reinecke, Bryn; Rassolov, Vitaly; Smith, Mark D., Highly Organized Structures and Unusual Magnetic Properties of Paddlewheel Copper(II) Carboxylate Dimers Containing the pi-pi Stacking, 1,8-Naphthalimide Synthon, INORGANIC CHEMISTRY, 48, 8911 (2009).
    31. Manohar, Prashant U.; Stanton, John F.; Krylov, Anna I., Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples, JOURNAL OF CHEMICAL PHYSICS, 131, 8911 (2009).
    32. Tkatchenko, Alexandre; DiStasio, Jr., Robert A.; Head-Gordon, Martin; Scheffler, Matthias, Dispersion-corrected Moller-Plesset second-order perturbation theory, JOURNAL OF CHEMICAL PHYSICS, 131, 8911 (2009).
    33. Baiz, Carlos R.; McRobbie, Porscha L.; Preketes, Nicholas K. and Kubarych, Kevin J.; Geva, Eitan, Two-Dimensional Infrared Spectroscopy of Dimanganese Decacarbonyl and Its Photoproducts: An Ab Initio Study, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 9617 (2009).
    34. Damjanovic, Ana; Garcia-Moreno, Bertrand; Brooks, Bernard R., Self-guided Langevin dynamics study of regulatory interactions in NtrC, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 76, 1007 (2009).
    35. Baiz, Carlos R.; Mcrobbie, Porscha L.; Anna, Jessica M.; Geva, Eitan; Kubarych, Kevin J., Two-Dimensional Infrared Spectroscopy of Metal Carbonyls, ACCOUNTS OF CHEMICAL RESEARCH, 42, 1395 (2009).
    36. Yancey, Jeremy A.; Novotny, M. A.; Gwaltney, Steven R., SMALL PURE CARBON MOLECULES WITH SMALL-WORLD NETWORKS USING DENSITY FUNCTIONAL THEORY SIMULATIONS, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 20, 1345 (2009).
    37. Parkhill, John A.; Chai, Jeng-Da; Dutoi, Anthony D. and Head-Gordon, Martin, The exchange energy of a uniform electron gas experiencing a new, flexible range separation, CHEMICAL PHYSICS LETTERS, 478, 283 (2009).
    38. Prell, James S.; O'Brien, Jeremy T.; Steill, Jeffrey D. and Oomens, Jos; Williams, Evan R., Structures of Protonated Dipeptides: The Role of Arginine in Stabilizing Salt Bridges, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 11442 (2009).
    39. Molnar, Laszlo Fusti; He, Xiao; Wang, Bing; Merz, Jr., Kenneth M., Further analysis and comparative study of intermolecular interactions using dimers from the S22 database, JOURNAL OF CHEMICAL PHYSICS, 131, 11442 (2009).
    40. Zakzeski, Joseph; Behn, Andrew; Head-Gordon, Martin; Bell, Alexis T., Effects of Ligand Composition on the Oxidative Carbonylation of Toluene to Toluic Acid Catalyzed by Rh(III) Complexes, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 11098 (2009).
    41. Grkovic, Tanja; Copp, Brent R., New natural products in the discorhabdin A-and B-series from New Zealand-sourced Latrunculia spp. sponges, TETRAHEDRON, 65, 6335 (2009).
    42. Booth, George H.; Thom, Alex J. W.; Alavi, Ali, Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space, JOURNAL OF CHEMICAL PHYSICS, 131, 6335 (2009).
    43. Crittenden, Deborah L.; Bernard, Yves A., Compact expressions for spherically averaged position and momentum densities, JOURNAL OF CHEMICAL PHYSICS, 131, 6335 (2009).
    44. Vydrov, Oleg A.; Van Voorhis, Troy, Nonlocal van der Waals Density Functional Made Simple, PHYSICAL REVIEW LETTERS, 103, 6335 (2009).
    45. Sode, Olaseni; Keceli, Murat; Hirata, So; Yagi, Kiyoshi, Coupled-Cluster and Many-Body Perturbation Study of Energies, Structures, and Phonon Dispersions of Solid Hydrogen Fluoride, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109, 1928 (2009).
    46. Lin, Cing-Fong; Huang, Wei-Sheng; Chou, Hsien-Hsin; Lin, Jiann T., Synthesis and characterization of cyclometalated iridium(III) complexes containing pyrimidine-based ligands, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 694, 2757 (2009).
    47. Rosta, Edina; Woodcock, H. Lee; Brooks, Bernard R.; Hummer, Gerhard, Artificial Reaction Coordinate ``Tunneling{''} in Free-Energy Calculations: The Catalytic Reaction of RNase H, JOURNAL OF COMPUTATIONAL CHEMISTRY, 30, 1634 (2009).
    48. Shi, Yan; Zhang, Jing; Shi, Mengxiao; O'Connor, Stephen P. and Bisaha, Sharon N.; Li, Chi; Sitkoff, Doree; Pudzianowski, Andrew T.; Chong, Saeho; Klei, Herbert E.; Kish, Kevin and Yanchunas, Jr., Joseph; Liu, Eddie C. -K.; Hartl, Karen S. and Seiler, Steve M.; Steinbacher, Thomas E.; Schumacher, William A.; Atwal, Karnail S.; Stein, Philip D., Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors, BIOORGANIC \& MEDICINAL CHEMISTRY LETTERS, 19, 4034 (2009).
    49. Brooks, B. R.; Brooks, III, C. L.; Mackerell, Jr., A. D. and Nilsson, L.; Petrella, R. J.; Roux, B.; Won, Y.; Archontis, G.; Bartels, C.; Boresch, S.; Caflisch, A.; Caves, L. and Cui, Q.; Dinner, A. R.; Feig, M.; Fischer, S.; Gao, J. and Hodoscek, M.; Im, W.; Kuczera, K.; Lazaridis, T.; Ma, J. and Ovchinnikov, V.; Paci, E.; Pastor, R. W.; Post, C. B.; Pu, J. Z.; Schaefer, M.; Tidor, B.; Venable, R. M.; Woodcock, H. L.; Wu, X.; Yang, W.; York, D. M.; Karplus, M., CHARMM: The Biomolecular Simulation Program, JOURNAL OF COMPUTATIONAL CHEMISTRY, 30, 1545 (2009).
    50. Evans, Jeremy S.; Vydrov, Oleg A.; Van Voorhis, Troy, Exchange and correlation in molecular wire conductance: Nonlocality is the key, JOURNAL OF CHEMICAL PHYSICS, 131, 1545 (2009).
    51. Harb, M.; Rabilloud, F.; Simon, D., Optical absorption of silver clusters: A study of the effective potential core size, CHEMICAL PHYSICS LETTERS, 476, 186 (2009).
    52. Rajabi, Khadijeh; Theel, Kelly; Gillis, Elizabeth A. L.; Beran, Gregory; Fridgen, Travis D., The Structure of the Protonated Adenine Dimer by Infrared Multiple Photon Dissociation Spectroscopy and Electronic Structure Calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 8099 (2009).
    53. Wong, Miguel; Van Kuiken, Benjamin E.; Buda, Corneliu; Dunietz, Barry D., Multiadsorption and Coadsorption of Hydrogen on Model Conjugated Systems, JOURNAL OF PHYSICAL CHEMISTRY C, 113, 12571 (2009).
    54. Volkov, Anatoliy; Koritsanszky, Tibor; Chodkiewicz, Michai and King, Harry F., On the Basis-Set Dependence of Local and Integrated Electron Density Properties: Application of a New Computer Program for Quantum-Chemical Density Analysis, JOURNAL OF COMPUTATIONAL CHEMISTRY, 30, 1379 (2009).
    55. Bag, Arijit; Manohar, Prashant Uday; Vaval, Nayana; Pal, Sourav, First- and second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained-variational approach, JOURNAL OF CHEMICAL PHYSICS, 131, 1379 (2009).
    56. Robertson, Jeremy; Hall, Michael J.; Green, Stuart P., Stereospecific alpha-methallylation of hydroxyaldehydes by silatropic ene cyclisation, TETRAHEDRON, 65, 5541 (2009).
    57. Koziol, Lucas; Mozhayskiy, Vadim A.; Braams, Bastiaan J. and Bowman, Joel M.; Krylov, Anna I., Ab Initio Calculation of the Photoelectron Spectra of the Hydroxycarbene Diradicals, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 7802 (2009).
    58. Fedorov, Igor; Koziol, Lucas; Mollner, Andrew K.; Krylov, Anna I.; Reisler, Hanna, Multiphoton Ionization and Dissociation of Diazirine: A Theoretical and Experimental Study, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 7412 (2009).
    59. Livshits, Ester; Baer, Roi; Kosloff, Ronnie, Deleterious Effects of Long-Range Self-Repulsion on the Density Functional Description of O(2) Sticking on Aluminum, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 7521 (2009).
    60. Evans, Jeremy S.; Van Voorhis, Troy, Dynamic Current Suppression and Gate Voltage Response in Metal-Molecule-Metal Junctions, NANO LETTERS, 9, 2671 (2009).
    61. McMahon, Joyce; Gallagher, John F.; Anderson, Frankie P. and Lough, Alan J., A structural systematic study of four isomers of difluoro-N-(3-pyridyl)benzamide, ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 65, 345 (2009).
    62. Epifanovsky, Evgeny; Polyakov, Igor; Grigorenko, Bella and Nemukhin, Alexander; Krylov, Anna I., Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 1895 (2009).
    63. Polyakov, Igor; Epifanovsky, Evgeny; Grigorenko, Bella; Krylov, Anna I.; Nemukhin, Alexander, Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis-Trans Isomerization in Water, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 1907 (2009).
    64. Goodrow, Anthony; Bell, Alexis T.; Head-Gordon, Martin, Transition state-finding strategies for use with the growing string method, JOURNAL OF CHEMICAL PHYSICS, 130, 1907 (2009).
    65. Ceotto, Michele; Atahan, Sule; Tantardini, Gian Franco and Aspuru-Guzik, Alan, Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics, JOURNAL OF CHEMICAL PHYSICS, 130, 1907 (2009).
    66. Deng, Jia; Gilbert, Andrew T. B.; Gill, Peter M. W., Approaching the Hartree-Fock limit by perturbative methods, JOURNAL OF CHEMICAL PHYSICS, 130, 1907 (2009).
    67. Subotnik, Joseph E.; Cave, Robert J.; Steele, Ryan P.; Shenvi, Neil, The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions, JOURNAL OF CHEMICAL PHYSICS, 130, 1907 (2009).
    68. Jaeger, Heather M.; Schaefer, III, Henry F., Characterizing Radiation-Induced Oxidation of DNA by Way of the Monohydrated Guanine-Cytosine Radical Cation, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 8142 (2009).
    69. Jenness, Glen R.; Jordan, Kenneth D., DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water-Graphite Interaction, JOURNAL OF PHYSICAL CHEMISTRY C, 113, 10242 (2009).
    70. Steele, Ryan P.; DiStasio, Jr., Robert A.; Head-Gordon, Martin, Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 1560 (2009).
    71. Wormit, Michael; Harbach, Philipp H. P.; Mewes, Jan M.; Amarie, Sergiu; Wachtveitl, Josef; Dreuw, Andreas, Excitation energy transfer and carotenoid radical cation formation in light harvesting complexes - A theoretical perspective, BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS, 1787, 738 (2009).
    72. Yeganeh, Sina; Ratner, Mark A.; Galperin, Michael; Nitzan, Abraham, Transport in State Space: Voltage-Dependent Conductance Calculations of Benzene-1,4-dithiol, NANO LETTERS, 9, 1770 (2009).
    73. Rhee, Young Min; Casanova, David; Head-Gordon, Martin, Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 1224 (2009).
    74. Hatcher, Elizabeth R.; Guvench, Olgun; MacKerell, Jr., Alexander D., CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates, and Inositol, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 1315 (2009).
    75. Nyadong, Leonard; Hohenstein, Edward G.; Galhena, Asiri; Lane, Amy L.; Kubanek, Julia; Sherrill, C. David; Fernandez, Facundo M., Reactive desorption electrospray ionization mass spectrometry (DESI-MS) of natural products of a marine alga, ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 394, 245 (2009).
    76. Baiz, Carlos R.; Ledford, Sarah J.; Kubarych, Kevin J. and Dunietz, Barry D., Beyond 7-Azaindole: Conjugation Effects on Intermolecular Double Hydrogen-Atom Transfer Reactions, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 4862 (2009).
    77. Beran, Gregory J. O., Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields, JOURNAL OF CHEMICAL PHYSICS, 130, 4862 (2009).
    78. Pearson, Jason K.; Crittenden, Deborah L.; Gill, Peter M. W., Intracule functional models. IV. Basis set effects, JOURNAL OF CHEMICAL PHYSICS, 130, 4862 (2009).
    79. George, Christopher B.; Ratner, Mark A.; Lambert, Joseph B., Strong Conductance Variation in Conformationally Constrained Oligosilane Tunnel Junctions, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 3876 (2009).
    80. Pieniazek, Piotr A.; Sundstrom, Eric J.; Bradforth, Stephen E. and Krylov, Anna I., Degree of Initial Hole Localization/Delocalization in Ionized Water Clusters, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 4423 (2009).
    81. Dolghih, Elena; Ortiz, Wilfredo; Kim, Seonah; Krueger, Brent P.; Krause, Jeffrey L.; Roitberg, Adrian E., Theoretical Studies of Short Polyproline Systems: Recalibration of a Molecular Ruler, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 4639 (2009).
    82. Swanson, Jessica M. J.; Simons, Jack, Role of Charge Transfer in the Structure and Dynamics of the Hydrated Proton, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 5149 (2009).
    83. He, Xiao; Fusti-Molnar, Laszlo; Cui, Guanglei; Merz, Jr., Kenneth M., Importance of Dispersion and Electron Correlation in ab Initio Protein Folding, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 5290 (2009).
    84. Kong, Jing; Gan, Zhengting; Proynov, Emil; Freindorf, Marek and Furlani, Thomas R., Efficient computation of the dispersion interaction with density-functional theory, PHYSICAL REVIEW A, 79, 5290 (2009).
    85. Arslan, Hakan; Mansuroglu, Demet Sezgin; VanDerveer, Don and Binzet, Gun, The molecular structure and vibrational spectra of N-(2,2-diphenylacetyl)-N `-(naphthalen-1yl)-thiourea by Hartree-Fock and density functional methods, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 72, 561 (2009).
    86. Hsu, Chao-Ping, The Electronic Couplings in Electron Transfer and Excitation Energy Transfer, ACCOUNTS OF CHEMICAL RESEARCH, 42, 509 (2009).
    87. Thiriot, Eddy; Monard, Gerald, Combining a genetic algorithm with a linear scaling semiempirical method for protein-ligand docking, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 898, 31 (2009).
    88. Besley, Nicholas A.; Gilbert, Andrew T. B.; Gill, Peter M. W., Self-consistent-field calculations of core excited states, JOURNAL OF CHEMICAL PHYSICS, 130, 31 (2009).
    89. Golubeva, Anna A.; Pieniazek, Piotr A.; Krylov, Anna I., A new electronic structure method for doublet states: Configuration interaction in the space of ionized 1h and 2h1p determinants, JOURNAL OF CHEMICAL PHYSICS, 130, 31 (2009).
    90. Jacobson, Leif D.; Williams, Christopher F.; Herbert, John M., The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: A new Hamiltonian for hydrated-electron simulations, JOURNAL OF CHEMICAL PHYSICS, 130, 31 (2009).
    91. O'Brien, Jeremy T.; Prell, James S.; Steill, Jeffrey D. and Oomens, Jos; Williams, Evan R., Changes in Binding Motif of Protonated Heterodimers Containing Valine and Amines Investigated Using IRMPD Spectroscopy between 800 and 3700 cm(-1) and Theory, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 3905 (2009).
    92. Lange, Adrian W.; Herbert, John M., Both Intra- and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the (1)pi pi{*} Excitonic Bright States, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 3913 (2009).
    93. Prell, James S.; Williams, Evan R., Structures of Thermal, Mass-Selected Water Clusters Probed with Hydrophobic Ion Tags and Infrared Photodissociation Spectroscopy, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 4110 (2009).
    94. Vydrov, Oleg A.; Van Voorhis, Troy, Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism, JOURNAL OF CHEMICAL PHYSICS, 130, 4110 (2009).
    95. Stein, Tamar; Kronik, Leeor; Baer, Roi, Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 4110 (2009).
    96. Yang, Chao; Meza, Juan C.; Lee, Byounghak; Wang, Lin-Wang, KSSOLV-A MATLAB Toolbox for Solving the Kohn-Sham Equations, ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE, 36, 4110 (2009).
    97. Ghysels, A.; Van Neck, D.; Brooks, B. R.; Van Speybroeck, V.; Waroquier, M., Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach, JOURNAL OF CHEMICAL PHYSICS, 130, 4110 (2009).
    98. Parkhill, John A.; Lawier, Keith; Head-Gordon, Martin, The perfect quadruples model for electron correlation in a valence active space, JOURNAL OF CHEMICAL PHYSICS, 130, 4110 (2009).
    99. Small, David W.; Head-Gordon, Martin, Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model, JOURNAL OF CHEMICAL PHYSICS, 130, 4110 (2009).
    100. Robinson, David; Besley, Nicholas A.; Lunt, Elizabeth A. M. and O'Shea, Paul; Hirst, Jonathan D., Electronic Structure of 5-Hydroxyindole: From Gas Phase to Explicit Solvation, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 2535 (2009).
    101. Liu, Kuan-Lin; Lee, Sheng-Jui; Chen, I-Chia; Hsu, Chao-Ping and Yeh, Mei-Yu; Luh, Tien-Yau, Excited-State Dynamics of {[}(1,1 `-Biphenyl)-4,4-diyldi-2,1-ethenediyl]bis(dimethylsilane), JOURNAL OF PHYSICAL CHEMISTRY A, 113, 1218 (2009).
    102. Kirschning, Andreas; Luiken, Silke; Migliorini, Antonella and Loreto, Maria Antonietta; Vogt, Monika, Studies on the 1,2-Brook Rearrangement of Bissilyl Ketones, SYNLETT, 113, 429 (2009).
    103. Borodin, Oleg; Smith, Grant D., Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF(6), JOURNAL OF PHYSICAL CHEMISTRY B, 113, 1763 (2009).
    104. Rohrdanz, Mary A.; Martins, Katie M.; Herbert, John M., A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states, JOURNAL OF CHEMICAL PHYSICS, 130, 1763 (2009).
    105. Prell, James S.; Demireva, Maria; Oomens, Jos; Williams, Evan R., Role of Sequence in Salt-Bridge Formation for Alkali Metal Cationized GlyArg and ArgGly Investigated with IRMPD Spectroscopy and Theory, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 1232 (2009).
    106. Casanova, David; Slipchenko, Lyudmila V.; Krylov, Anna I. and Head-Gordon, Martin, Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples, JOURNAL OF CHEMICAL PHYSICS, 130, 1232 (2009).
    107. Zakharov, Maxim; Krauss, Oliver; Nosenko, Yevgeniy; Brutschy, Bernhard; Dreuw, Andreas, Specific Microsolvation Triggers Dissociation-Mediated Anomalous Red-Shifted Fluorescence in the Gas Phase, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 461 (2009).
    108. Wu, Qin; Kaduk, Benjamin; Van Voorhis, Troy, Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights, JOURNAL OF CHEMICAL PHYSICS, 130, 461 (2009).
    109. Bush, Matthew F.; Oomens, Jos; Williams, Evan R., Proton Affinity and Zwitterion Stability: New Results from Infrared Spectroscopy and Theory of Cationized Lysine and Analogues in the Gas Phase, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 431 (2009).
    110. Starcke, Jan Hendrik; Wormit, Michael; Dreuw, Andreas, Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules, JOURNAL OF CHEMICAL PHYSICS, 130, 431 (2009).
    111. Solomon, Gemma C.; Andrews, David Q.; Van Duyne, Richard R. and Ratner, Mark A., Electron Transport through Conjugated Molecules: When the pi System Only Tells Part of the Story, CHEMPHYSCHEM, 10, 257 (2009).
    112. Lamale, Bassam; Henry, William P.; Daniels, Lee M.; Zhang, Cungen; Klein, Suzane M.; Jiang, Yu Lin, Synthesis and crystal structures of fluorescent receptors for 9-butyladenine, TETRAHEDRON, 65, 62 (2009).
    113. Bushmarinov, I. S.; Lyssenko, K. A.; Antipin, M. Yu, Atomic energy in the `Atoms in Molecules' theory and its use for solving chemical problems, RUSSIAN CHEMICAL REVIEWS, 78, 283 (2009).
    114. Verma, Manjusha; Chaudhry, Aneese F.; Fahrni, Christoph J., Predicting the photoinduced electron transfer thermodynamics in polyfluorinated 1,3,5-triarylpyrazolines based on multiple linear free energy relationships, ORGANIC \& BIOMOLECULAR CHEMISTRY, 7, 1536 (2009).
    115. Audouard, Christophe; Bettaney (nee Middleton), Kim; Doan, Chau T.; Rinaudo, Giuseppe; Jervis, Peter J.; Percy, Jonathan M., An appraisal of oxoketene cycloaddition methodology for the synthesis of 2,6-dideoxysugars and fluorinated 2,6-dideoxysugars, ORGANIC \& BIOMOLECULAR CHEMISTRY, 7, 1573 (2009).
    116. Caravano, Audrey; Field, Robert A.; Percy, Jonathan M. and Rinaudo, Giuseppe; Roig, Ricard; Singh, Kuldip, Developing an asymmetric, stereodivergent route to selected 6-deoxy-6-fluoro-hexoses, ORGANIC \& BIOMOLECULAR CHEMISTRY, 7, 996 (2009).
    117. Asmuruf, Frans A.; Besley, Nicholas A., Density functional theory study of the near edge X-ray absorption fine structure and infrared spectroscopy of acetylene and benzene on group IV semiconductor surfaces, SURFACE SCIENCE, 603, 158 (2009).
    118. Reisler, Hanna; Krylov, Anna I., Interacting Rydberg and valence states in radicals and molecules: experimental and theoretical studies, INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 28, 267 (2009).
    119. Duddeck, Helmut; Gomez, Edison Diaz, Chiral Recognition of Ethers by NMR Spectroscopy, CHIRALITY, 21, 51 (2009).
    120. Kim, Hyun Woo; Rhee, Young Min, Dispersion-Oriented Soft Interaction in a Frustrated Lewis Pair and the Entropic Encouragement Effect in its Formation, CHEMISTRY-A EUROPEAN JOURNAL, 15, 13348 (2009).
    121. Khaliullin, Rustam Z.; Bell, Alexis T.; Head-Gordon, Martin, Electron Donation in the Water-Water Hydrogen Bond, CHEMISTRY-A EUROPEAN JOURNAL, 15, 851 (2009).
    122. Percec, Virgil; Peterca, Mihai; Tsuda, Yusuke; Rosen, Brad M.; Uchida, Satoshi; Imam, Mohammad R.; Ungar, Goran; Heiney, Paul A., Elucidating the Structure of the Pm(3)over-barn Cubic Phase of Supramolecular Dendrimers through the Modification of their Aliphatic to Aromatic Volume Ratio, CHEMISTRY-A EUROPEAN JOURNAL, 15, 8994 (2009).
    123. Benoit, David M., Rationalising the vibrational spectra of biomolecules using atomistic simulations, FRONTIERS IN BIOSCIENCE, 14, 4229 (2009).
    124. Eshuis, Henk; van Voorhis, Troy, The influence of initial conditions on charge transfer dynamics, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 10293 (2009).
    125. Besley, Nicholas A.; Peach, Michael J. G.; Tozer, David J., Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 10350 (2009).
    126. Cramer, Christopher J.; Truhlar, Donald G., Density functional theory for transition metals and transition metal chemistry, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 10757 (2009).
    127. Thom, Alex J. W.; Sundstrom, Eric J.; Head-Gordon, Martin, LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 11297 (2009).
    128. Golubeva, Anna A.; Krylov, Anna I., The effect of pi-stacking and H-bonding on ionization energies of a nucleobase: uracil dimer cation, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 1303 (2009).
    129. Ceotto, Michele; Atahan, Sule; Shim, Sangwoo; Tantardini, Gian Franco; Aspuru-Guzik, Alan, First-principles semiclassical initial value representation molecular dynamics, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 3861 (2009).
    130. Baltrusaitis, Jonas; Jayaweera, Pradeep M.; Grassian, Vicki H., XPS study of nitrogen dioxide adsorption on metal oxide particle surfaces under different environmental conditions, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 8295 (2009).
    131. Casanova, David; Head-Gordon, Martin, Restricted active space spin-flip configuration interaction approach: theory, implementation and examples, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 9779 (2009).
    132. Zakzeski, Joseph; Burton, Sarah; Behn, Andrew; Head-Gordon, Martin; Bell, Alexis T., Spectroscopic investigation of the species involved in the rhodium-catalyzed oxidative carbonylation of toluene to toluic acid, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 9903 (2009).
    133. Pearson, Jason K.; Gill, Peter M. W.; Ugalde, Jesus M.; Boyd, Russell J., Can correlation bring electrons closer together?, MOLECULAR PHYSICS, 107, 1089 (2009).
    134. Kurlancheek, Westin; Head-Gordon, Martin, Violations of N-representability from spin-unrestricted orbitals in Moller-Plesset perturbation theory and related double-hybrid density functional theory, MOLECULAR PHYSICS, 107, 1223 (2009).
    135. Mozhayskiy, V. A.; Krylov, A. I., Jahn-Teller distortions in the electronically excited states of sym-triazine, MOLECULAR PHYSICS, 107, 929 (2009).
    136. Morin, Tyler J.; Lindeman, Sergey V.; Gardinier, James R., Molecular Motion and Performance Enhancement of BORAZAN Fluorescent Dyes, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 107, 104 (2009).
    137. Song, Hee-eun; Taniguchi, Masahiko; Diers, James R.; Kirmaier, Christine; Bocian, David F.; Lindsey, Jonathan S.; Holten, Dewey, Linker Dependence of Energy and Hole Transfer in Neutral and Oxidized Multiporphyrin Arrays, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 16483 (2009).
    138. Re, Suyong; Jung, Jaewoon; Ten-no, Seiichiro; Sugita, Yuji, A two-dimensional energy surface of the phosphoryl transfer reaction catalyzed by phosphoserine phosphatase, CHEMICAL PHYSICS LETTERS, 480, 284 (2009).
    139. Theisen, Moritz; Linke, Martin; Kerbs, Max; Fidder, Henk and Madjet, Mohamed El-Amine; Zacarias, Angelica; Heyne, Karsten, Femtosecond polarization resolved spectroscopy: A tool for determination of the three-dimensional orientation of electronic transition dipole moments and identification of configurational isomers, JOURNAL OF CHEMICAL PHYSICS, 131, 284 (2009).
    140. Madjet, Mohamed El-Amine; Mueh, Frank; Renger, Thomas, Deciphering the Influence of Short-Range Electronic Couplings on Optical Properties of Molecular Dimers: Application to ``Special Pairs{''} in Photosynthesis, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 12603 (2009).
    141. Yoder, Nathan L.; Fakonas, James S.; Hersam, Mark C., Control and Characterization of Cyclopentene Unimolecular Dissociation on Si(100) with Scanning Tunneling Microscopy, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 10059 (2009).
    142. Kee, Hooi Ling; Diers, James R.; Ptaszek, Marcin; Muthiah, Chinnasamy; Fan, Dazhong; Lindsey, Jonathan S.; Bocian, David F.; Holten, Dewey, Chlorin-Bacteriochlorin Energy-transfer Dyads as Prototypes for Near-infrared Molecular Imaging Probes: Controlling Charge-transfer and Fluorescence Properties in Polar Media, PHOTOCHEMISTRY AND PHOTOBIOLOGY, 85, 909 (2009).
    143. Chen, Chien-Sheng; Yu, Yi-Ping; Lin, Bo-Chao; Gervay-Hague, Jacquelyn; Fang, Jim-Min; Hsu, Chao-Ping; Wu, Shih-Hsiung, The Observation of the C-H center dot center dot center dot O(sp3) Hydrogen Bond in Trisialic Acid Lactone and Its Implications for Cooperative Lactonization, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 85, 3351 (2009).
    144. Hayes, Christopher J.; Simpkins, Nigel S.; Kirk, Douglas T. and Mitchell, Lee; Baudoux, Jerome; Blake, Alexander J.; Wilson, Claire, Bridgehead Lithiation-Substitution of Bridged Ketones, Lactones, Lactams, and Imides: Experimental Observations and Computational Insights, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 8196 (2009).
    145. Oka, Natsuhisa; Nakamura, Masahiko; Soeda, Naomi; Wada, Takeshi, Stereocontrolled synthesis of tertiary silanes via optically pure 1,3,2-oxazasilolidine derivatives, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 694, 2171 (2009).
    146. Perez-Hernandez, Nury; Alvarez-Cisneros, Celina and Cerda-Garcia-Rojas, Carlos M.; Morales-Rios, Martha S. and Joseph-Nathan, Pedro, Benzylic coupling constants in toluene derivatives by J doubling in the frequency domain and DFT calculations, MAGNETIC RESONANCE IN CHEMISTRY, 47, 437 (2009).
    147. Sharma, Pallavi; Lygo, Barry; Lewis, William; Moses, John E., Biomimetic Synthesis and Structural Reassignment of the Tridachiahydropyrones, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 5966 (2009).
    148. Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G., Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 4538 (2009).
    149. Alberto Mendoza-Espinoza, Jose; Lopez-Vallejo, Fabian and Fragoso-Serrano, Mabel; Pereda-Miranda, Rogelio and Cerda-Garcia-Rojas, Carlos M., Structural Reassignment, Absolute Configuration, and Conformation of Hypurticin, a Highly Flexible Polyacyloxy-6-heptenyl-5,6-dihydro-2H-pyran-2-one, JOURNAL OF NATURAL PRODUCTS, 72, 700 (2009).
    150. Shores, Kevin S.; Charlebois, Jay P.; Chiang, Chi-Tung; DeLeon, Robert L.; Freindorf, Marek; Furlani, Thomas R.; Garvey, James F., Reactions within p-Difluorobenzene/Methanol Heterocluster Ions: A Detailed Experimental and Theoretical Investigation, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 2268 (2009).
    151. Kellar, Joshua A.; Lin, Jui-Ching; Kim, Jun-Hyun; Yoder, Nathan L.; Bevan, Kirk H.; Stokes, Grace Y.; Geiger, Franz M. and Nguyen, SonBinh T.; Bedzyk, Michael J.; Hersam, Mark C., Probing Surface-Adlayer Conjugation on Organic-Modified Si(111) Surfaces with Microscopy, Scattering, Spectroscopy, and Density Functional Theory, JOURNAL OF PHYSICAL CHEMISTRY C, 113, 2919 (2009).
    152. Lin, J. -C.; Kellar, J. A.; Kim, J. -H.; Yoder, N. L. and Bevan, K. H.; Nguyen, S. T.; Hersam, M. C.; Bedzyk, M. J., Atomic-scale X-ray structural analysis of self-assembled monolayers on Silicon, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 167, 33 (2009).
    153. Yang, Michael T.; Woerpel, K. A., The Effect of Electrostatic Interactions on Conformational Equilibria of Multiply Substituted Tetrahydropyran Oxocarbenium Ions, JOURNAL OF ORGANIC CHEMISTRY, 74, 545 (2009).
    154. Gribakin, G. F.; Lee, C. M. R., Positron annihilation in large polyatomic molecules. The role of vibrational Feshbach resonances and binding, EUROPEAN PHYSICAL JOURNAL D, 51, 51 (2009).
    155. Ikuma, Naohiko; Uchida, Yoshiaki; Tamura, Rui; Suzuki, Katsuaki; Yamauchi, Jun; Aoki, Yoshio; Nohira, Hiroyuki, Preparation and Properties of C(2)-Symmetric Organic Radical Compounds Showing Ferroelectric Liquid Crystal Properties, MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 509, 850 (2009).
    156. Uchida, Yoshiaki; Tamura, Rui; Ikuma, Naohiko; Shimono, Satoshi; Yamauchi, Jun; Shimbo, Yoshio; Takezoe, Hideo; Aoki, Yoshio; Nohira, Hiroyuki, Magnetic-field-induced molecular alignment in an achiral liquid crystal spin-labeled by a nitroxyl group in the mesogen core, JOURNAL OF MATERIALS CHEMISTRY, 19, 415 (2009).
    157. Chi, Chih-Chin; Chiang, Chih-Long; Liu, Shun-Wei; Yueh, Han and Chen, Chin-Ti; Chen, Chao-Tsen, Achieving high-efficiency non-doped blue organic light-emitting diodes: charge-balance control of bipolar blue fluorescent materials with reduced hole-mobility, JOURNAL OF MATERIALS CHEMISTRY, 19, 5561 (2009).
    158. Uchida, Yoshiaki; Oki, Shigeaki; Tamura, Rui; Sakaguchi, Tatsunori; Suzuki, Katsuaki; Ishibashi, Koichi; Yamauchi, Jun, Electric, electrochemical and magnetic properties of novel ionic liquid nitroxides, and their use as an EPR spin probe, JOURNAL OF MATERIALS CHEMISTRY, 19, 6877 (2009).
    159. Hammonds, Mark; Pathak, Amit; Sarre, Peter J., TD-DFT calculations of electronic spectra of hydrogenated protonated polycyclic aromatic hydrocarbon (PAH) molecules: implications for the origin of the diffuse interstellar bands?, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 4458 (2009).
    2008 publications
    1. Subotnik, Joseph E.; Yeganeh, Sina; Cave, Robert J.; Ratner, Mark A., Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization, JOURNAL OF CHEMICAL PHYSICS, 129, (2008).
    2. Shepler, Benjamin C.; Epifanovsky, Evgeny; Zhang, Peng; Bowman, Joel M.; Krylov, Anna I.; Morokuma, Keiji, Photodissociation Dynamics of Formaldehyde Initiated at the T(1)/S(0) Minimum Energy Crossing Configurations, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 13267 (2008).
    3. Solomon, Gemma C.; Andrews, David Q.; Goldsmith, Randall H. and Hansen, Thorsten; Wasielewski, Michael R.; Van Duyne, Richard P.; Ratner, Mark A., Quantum Interference in Acyclic Systems: Conductance of Cross-Conjugated Molecules, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 17301 (2008).
    4. Andrews, David Q.; Solomon, Gemma C.; Van Duyne, Richard P. and Ratner, Mark A., Single Molecule Electronics: Increasing Dynamic Range and Switching Speed Using Cross-Conjugated Species, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 17309 (2008).
    5. Hargis, Jacqueline C.; Evangelista, Francesco A.; Ingels, Justin B.; Schaefer, III, Henry F., Short Intramolecular Hydrogen Bonds: Derivatives of Malonaldehyde with Symmetrical Substituents, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 17471 (2008).
    6. Robertson, Jeremy; Palframan, Matthew J.; Shea, Stephen A. and Tchabanenko, Kirill; Unsworth, William R.; Winters, Chase, Radical 1,4-aryl transfer in arylcarboxamides leading to phthalimides, biaryls and enantiomerically enriched beta-arylethylamines, TETRAHEDRON, 64, 11896 (2008).
    7. Rahalkar, Anuja P.; Ganesh, V.; Gadre, Shridhar R., Enabling ab initio Hessian and frequency calculations of large molecules, JOURNAL OF CHEMICAL PHYSICS, 129, 11896 (2008).
    8. Livshits, Ester; Baer, Roi, A Density Functional Theory for Symmetric Radical Cations from Bonding to Dissociation, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 12789 (2008).
    9. Gilbert, Andrew T. B.; Besley, Nicholas A.; Gill, Peter M. W., Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM), JOURNAL OF PHYSICAL CHEMISTRY A, 112, 13164 (2008).
    10. Perrine, Trilisa M.; Berto, Timothy; Dunietz, Barry D., Enhanced Conductance via Induced II-Stacking Interactions in Cobalt(II) Terpyridine Bridged Complexes, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 16070 (2008).
    11. Phatak, Prasad; Ghosh, Nilanjan; Yu, Haibo; Cui, Qiang and Elstner, Marcus, Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin, PROCEEDINGS OF THE NATIONAL ACADEMY OF AMERICA, 105, 19672 (2008).
    12. Shi, Yan; Sitkoff, Doree; Zhang, Jing; Klei, Herbert E. and Kish, Kevin; Liu, Eddie C. -K.; Hartl, Karen S.; Seiler, Steve M.; Chang, Ming; Huang, Christine; Youssef, Sonia and Steinbacher, Thornas E.; Schumacher, William A.; Grazier, Nyeemah; Pudzianowski, Andrew; Apedo, Atsu; Discenza, Lorell and Yanchunas, Jr., Joseph; Stein, Philip D.; Atwal, Karnail S., Design, Structure-Activity Relationships, X-ray Crystal Structure, and Energetic Contributions of a Critical P1 Pharmacophore: 3-Chloroindole-7-yl-Based Factor Xa Inhibitors, JOURNAL OF MEDICINAL CHEMISTRY, 51, 7541 (2008).
    13. Huang, Shih-Tang; Hsu, Ying-Chan; Yen, Yung-Sheng; Chou, Hsien Hsin; Lin, Jiann T.; Chang, Che-Wei; Hsu, Chao-Ping; Tsai, Chiitang; Yin, Da-Jong, Organic Dyes Containing a Cyanovinyl Entity in the Spacer for Solar Cells Applications, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 19739 (2008).
    14. Woodcock, H. Lee; Zheng, Wenjun; Ghysels, An; Shao, Yihan and Kong, Jing; Brooks, Bernard R., Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit, JOURNAL OF CHEMICAL PHYSICS, 129, 19739 (2008).
    15. Mozhayskiy, Vadim A.; Savee, John D.; Mann, Jennifer E. and Continetti, Robert E.; Krylov, Anna I., Conical for Stepwise, Glancing for Concerted: The Role of the Excited-State Topology in the Three-Body Dissociation of sym-Triazine, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 12345 (2008).
    16. Hohenstein, Edward G.; Chill, Samuel T.; Sherrill, C. David, Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 4, 1996 (2008).
    17. Hirata, So, Fast electron-correlation methods for molecular crystals: An application to the alpha, beta(1), and beta(2) modifications of solid formic acid, JOURNAL OF CHEMICAL PHYSICS, 129, 1996 (2008).
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    43. Yen, Yung-Sheng; Hsu, Ying-Chan; Lin, Jiann T.; Chang, Che-Wei; Hsu, Chao-Ping; Yin, Da-Jong, Pyrrole-based organic dyes for dye-sensitized solar cells, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 12557 (2008).
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    47. Rohrdanz, Mary A.; Herbert, John M., Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory, JOURNAL OF CHEMICAL PHYSICS, 129, 667 (2008).
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    57. Speelman, Amy L.; Gillmore, Jason G., Efficient computational methods for accurately predicting reduction potentials of organic molecules, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 5684 (2008).
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    59. Mattioda, Andrew L.; Rutter, Lindsay; Parkhill, John and Head-Gordon, Martin; Lee, Timothy J.; Allamandola, Louis J., Near-infrared spectroscopy of nitrogenated polycyclic aromatic hydrocarbon cations from 0.7 to 2.5 mu m, ASTROPHYSICAL JOURNAL, 680, 1243 (2008).
    60. Yao, Wei Wei; Peng, Hong Mei; Webster, Richard D.; Gill, Peter M. W., Variable scan rate cyclic voltammetry and theoretical studies on tocopherol (vitamin E) model compounds, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 6847 (2008).
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    62. Koziol, Lucas; Wang, Yimin; Braams, Bastiaan J.; Bowman, Joel M.; Krylov, Anna I., The theoretical prediction of infrared spectra of trans- and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces, JOURNAL OF CHEMICAL PHYSICS, 128, 5932 (2008).
    63. Hare, Patrick M.; Middleton, Chris T.; Mertel, Kristin I. and Herbert, John M.; Kohler, Bern, Time-resolved infrared spectroscopy of the lowest triplet state of thymine and thymidine, CHEMICAL PHYSICS, 347, 383 (2008).
    64. Ploetner, J.; Dreuw, A., Pigment Yellow 101: A showcase for photo-initiated processes in medium-sized molecules, CHEMICAL PHYSICS, 347, 472 (2008).
    65. Lange, Adrian W.; Rohrdanz, Mary A.; Herbert, John M., Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 6304 (2008).
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    67. Lochan, Rohini C.; Khaliullin, Rustam Z.; Head-Gordon, Martin, Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: A computational study, INORGANIC CHEMISTRY, 47, 4032 (2008).
    68. Khaliullin, Rustam Z.; Bell, Alexis T.; Head-Gordon, Martin, Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals, JOURNAL OF CHEMICAL PHYSICS, 128, 4032 (2008).
    69. Luthe, Gregor; Boy, Regine Garcia; Jacobus, James; Smith, Bryan J.; Rahaman, Asif; Robertson, Larry W.; Ludewig, Gabriele, Xenobiotic geometry and media pH determine cytotoxicity through solubility, CHEMICAL RESEARCH IN TOXICOLOGY, 21, 1017 (2008).
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    71. Casanova, David; Rhee, Young Min; Head-Gordon, Martin, Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction, JOURNAL OF CHEMICAL PHYSICS, 128, 23 (2008).
    72. Dicke, Jay W.; Stibrich, Nathan J.; Schaefer, III, Henry F., V(CO)(7)(+): A capped octahedral structure completes the 18-electron rule, CHEMICAL PHYSICS LETTERS, 456, 13 (2008).
    73. Perrine, Trilisa M.; Smith, Ron G.; Marsh, Christopher and Dunietza, Barry D., Gating of single molecule transistors: Combining field-effect and chemical control, JOURNAL OF CHEMICAL PHYSICS, 128, 13 (2008).
    74. Sears, John S.; Sherrill, C. David, Assessing the performance of density functional theory for the electronic structure of metal-salens: The 3d(0)-metals, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 3466 (2008).
    75. Proynov, Emil; Gan, Zhenting; Kong, Jing, Analytical representation of the Becke-Roussel exchange functional, CHEMICAL PHYSICS LETTERS, 455, 103 (2008).
    76. Benighaus, Tobias; DiStasio, Jr., Robert A.; Lochan, Rohini C. and Chai, Jeng-Da; Head-Gordon, Martin, Semiempirical double-hybrid density functional with improved description of long-range correlation, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 2702 (2008).
    77. Rhee, Young Min; Head-Gordon, Martin, A delicate electronic balance between metal and ligand in {[}Cu-P-Cu-P] diamondoids: Oxidation state dependent plasticity and the formation of a singlet diradicaloid, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 3878 (2008).
    78. Harder, Edward; Anisimov, Victor M.; Whitfield, Troy W. and MacKerell, Jr., Alexander D.; Roux, Benoit, Understanding the dielectric properties of liquid amides from a polarizable force field, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 3509 (2008).
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    80. Besley, Nicholas A.; Bryan, James A., Partial Hessian vibrational analysis of organic molecules adsorbed on Si(100), JOURNAL OF PHYSICAL CHEMISTRY C, 112, 4308 (2008).
    81. Betley, Theodore A.; Wu, Qin; Van Voorhis, Troy; Nocera, Daniel G., Electronic design criteria for O-O bond formation via metal-oxo complexes, INORGANIC CHEMISTRY, 47, 1849 (2008).
    82. Besley, Nicholas A.; Noble, Adam, NMR chemical shifts of molecules encapsulated in single walled carbon nanotubes, JOURNAL OF CHEMICAL PHYSICS, 128, 1849 (2008).
    83. Ko, Chaehyuk; Malick, David K.; Braden, Dale A.; Friesner, Richard A.; Martinez, Todd J., Pseudospectral time-dependent density functional theory, JOURNAL OF CHEMICAL PHYSICS, 128, 1849 (2008).
    84. Sodt, Alex; Head-Gordon, Martin, Hartree-Fock exchange computed using the atomic resolution of the identity approximation, JOURNAL OF CHEMICAL PHYSICS, 128, 1849 (2008).
    85. Perrine, Trilisa M.; Dunietz, Barry D., Conductance of a cobalt(II) terpyridine complex based molecular transistor: A computational analysis, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 2043 (2008).
    86. Vogt, Leslie; Olivares-Amaya, Roberto; Kermes, Sean; Shao, Yihan; Amador-Bedolla, Carlos; Aspuru-Guzik, Alan, Accelerating resolution-of-the-identity second-order Moller-Plesset quantum chemistry calculations with graphical processing units, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 2049 (2008).
    87. Dutoi, Anthony D.; Head-Gordon, Martin, A study of the effect of attenuation curvature on molecular correlation energies by introducing an explicit cutoff radius into two-electron integrals, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 2110 (2008).
    88. Thomas, Anup; Srinivas, Kola; Prabhakar, Ch.; Bhanuprakash, K.; Rao, V. Jayathirtha, Estimation of the first excitation energy in diradicaloid croconate dyes having absorption in the near infra red (NIR): A DFT and SF-TDDFT study, CHEMICAL PHYSICS LETTERS, 454, 36 (2008).
    89. Dreuw, Andreas; Wormit, Michael, Simple replacement of violaxanthin by zeaxanthin in LHC-II does not cause chlorophyll fluorescence quenching, JOURNAL OF INORGANIC BIOCHEMISTRY, 102, 458 (2008).
    90. Chai, Jeng-Da; Head-Gordon, Martin, Systematic optimization of long-range corrected hybrid density functionals, JOURNAL OF CHEMICAL PHYSICS, 128, 458 (2008).
    91. Wheeler, Steven E.; Allen, Wesley D.; Schaefer, III, Henry F., On the convergence of Z-averaged perturbation theory, JOURNAL OF CHEMICAL PHYSICS, 128, 458 (2008).
    92. Artacho, Emilio; Anglada, E.; Dieguez, O.; Gale, J. D. and Garcia, A.; Junquera, J.; Martin, R. M.; Ordejon, P. and Pruneda, J. M.; Sanchez-Portal, D.; Soler, J. M., The SIESTA method; developments and applicability, JOURNAL OF PHYSICS-CONDENSED MATTER, 20, 458 (2008).
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    96. Lawler, Keith V.; Beran, Gregory J. O.; Head-Gordon, Martin, Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods, JOURNAL OF CHEMICAL PHYSICS, 128, 1204 (2008).
    97. Southern, James; Pitt-Francis, Joe; Whiteley, Jonathan and Stokeley, Daniel; Kobashi, Hiromichi; Nobes, Ross; Kadooka, Yoshimasa; Gavaghan, David, Multi-scale computational modelling in biology and physiology, PROGRESS IN BIOPHYSICS \& MOLECULAR BIOLOGY, 96, 60 (2008).
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    106. Valdes, Haydee; Pluhackova, Kristyna; Pitonak, Michal; Rezac, Jan; Hobza, Pavel, Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10, 2747 (2008).
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    108. Chai, Jeng-Da; Head-Gordon, Martin, Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10, 6615 (2008).
    109. Kurlancheek, Westin; Jung, Yousung; Head-Gordon, Martin, Effects of ligands and spin-polarization on the preferred conformation of distannynes, DALTON TRANSACTIONS, 10, 23 (2008).
    110. Jaganyi, Deogratius; De Boer, Kristy-Lyn; Gertenbach, Jan and Perils, Joanne, Kinetic and Mechanistic Investigation into the influence of Chelate Substituents on the Substitution Reactions of Platinum(II) Terpyridine Complexes, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 40, 808 (2008).
    111. Oka, Natsuhisa; Yamamoto, Mika; Sato, Terutoshi; Wada, Takeshi, Solid-Phase Synthesis of Stereoregular Oligodeoxyribonucleoside Phosphorothioates Using Bicyclic Oxazaphospholidine Derivatives as Monomer Units, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 16031 (2008).
    112. Chiang, Chi-Tung; Shores, Kevin S.; Freindorf, Marek; Furlani, Thomas; DeLeon, Robert L.; Garvey, James F., Size-Restricted Proton Transfer within Toluene-Methanol Cluster Ions, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 11559 (2008).
    113. Ohta, Brian K.; Scupp, Thomas M.; Dudley, Timothy J., Theoretical evidence for the nucleophilic addition of sulfur dioxide to 1,2-bridged chloronium and bromonium ions, JOURNAL OF ORGANIC CHEMISTRY, 73, 7052 (2008).
    114. Freeman, Fillmore; Lau, Desirae J.; Patel, Atitkumar R.; Pavia, Paulo R.; Willey, Justin D., Substituent effects on singlet-triplet gaps and mechanisms of 1,2-rearrangements of 1,3-oxazol-2-ylidenes to 1,3-oxazoles, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 8775 (2008).
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    117. Maslov, V. G., Interpretation of the electronic spectra of Fe and Co porphyrins based on quantum-chemical calculations by the density functional method, OPTICS AND SPECTROSCOPY, 105, 163 (2008).
    118. Letizia, Joseph A.; Salata, Michael R.; Tribout, Caitlin M. and Facchetti, Antonio; Ratner, Mark A.; Marks, Tobin J., n-channel polymers by design: Optimizing the interplay of solubilizing substituents, crystal packing, and field-effect transistor characteristics in polymeric bithiophene-imide semiconductors, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 9679 (2008).
    119. Chamberlin, Adam C.; Cramer, Christopher J.; Truhlar, Donald G., Performance of SM8 on a test to predict small-molecule solvation free energies, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 8651 (2008).
    120. Kuerti, Laszlo; Chein, Rong-Jie; Corey, E. J., Conformational energetics of cationic backbone rearrangements in triterpenoid biosynthesis provide an insight into enzymatic control of product, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 9031 (2008).
    121. Bagwell, Claire L.; Moloney, Mark G.; Thompson, Amber L., On the antibiotic activity of oxazolomycin, BIOORGANIC \& MEDICINAL CHEMISTRY LETTERS, 18, 4081 (2008).
    122. Berlin, Asher; Risko, Chad; Ratner, Mark A., Geometric and chelation influences on the electronic structure and optical properties of tetra(carboxylic acid)phenyleneethynylene dyes, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 4202 (2008).
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    125. Fu, Peng; Snapper, Marc L.; Hoveyda, Amir H., Catalytic asymmetric alkylations of ketoimines. Enantioselective synthesis of N-Substituted quaternary carbon stereogenic centers by Zr-catalyzed additions of dialkylzinc reagents to aryl-, alkyl-, and trifluoroalkyl-substituted ketoimines, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 5530 (2008).
    126. Cerny, Jiri; Tong, Xin; Hobza, Pavel; Mueller-Dethlefs, Klaus, State of the art theoretical study and comparison to experiment for the phenol center dot center dot center dot argon complex, JOURNAL OF CHEMICAL PHYSICS, 128, 3466 (2008).
    127. Marenich, Aleksandr V.; Yong, Pei-Han; Bersuker, Isaac B. and Boggs, James E., Quantitative antidiabetic activity prediction for the class of guanidino- and aminoguanidinopropionic acid analogs based on electron-conformational studies, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 48, 556 (2008).
    128. Freindorf, Marek; Shao, Yihan; Kong, Jing; Furlani, Thomas R., Combined QM/MM calculations of active-site vibrations in binding process of P450cam to putidaredoxin, JOURNAL OF INORGANIC BIOCHEMISTRY, 102, 427 (2008).
    129. Doro, Franco; Lutz, Martin; Reek, Joost N. H.; Spek, Anthony L.; van Leeuwen, Piet W. N. M., P-chirogenic benzo-fused phenoxaphosphane: Synthesis, resolution and study of the stereochemical properties of the corresponding palladium complexes, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 102, 1309 (2008).
    130. Freeman, Fillmore; Po, Henry N.; Ho, Thach S.; Wang, Ximeng, Electrochemical oxidation of 2-pyrimidinethiols and theoretical study of their dimers, disulfides, sulfenyl radicals, and tautomers, JOURNAL OF PHYSICAL CHEMISTRY A, 112, 1643 (2008).
    131. Adolphs, Julia; Mueh, Frank; Madjet, Mohamed El-Amine; Renger, Thomas, Calculation of pigment transition energies in the FMO protein, PHOTOSYNTHESIS RESEARCH, 95, 197 (2008).
    132. Freeman, Fillmore; Hwang, Jung H.; Junge, Eun Hae; Parmar, Prem Dinesh; Renz, Zhongwei; Trinh, James, Conformational analysis of cycloheptane, oxacycloheptane, 1,2-dioxacycloheptane, 1,3-dioxacycloheptane, and 1,4-dioxacycloheptane, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 108, 339 (2008).
    133. Chiang, Chih-Long; Tseng, Shih-Min; Chen, Chin-Ti; Hsu, Chao-Ping; Shu, Ching-Fong, Influence of molecular dipoles on the photoluminescence and electroluminescence of dipolar spirobifluorenes, ADVANCED FUNCTIONAL MATERIALS, 18, 248 (2008).
    134. Koh, Sharon E.; Risko, Chad; da Silva Filho, Demetrio A.; Kwon, Ohyun; Facchetti, Antonio; Bredas, Jean-Luc; Marks, Tobin J.; Ratner, Mark A., Modeling electron and hole transport in fluoroarene-oligothiopene semiconductors: Investigation of geometric and electronic structure properties, ADVANCED FUNCTIONAL MATERIALS, 18, 332 (2008).
    135. Lagunas, Anna; Payeras, Antoni Mairata I.; Hmeno, Ciril and Puntes, Victor F.; Pericas, Miquel A., Low-temperature synthesis of CoO nanoparticles via chemically assisted oxidative decarbonylation, CHEMISTRY OF MATERIALS, 20, 92 (2008).
    136. Croft, A. K.; Foley, M. K., Proline-rich proteins-deriving a basis for residue-based selectivity in polyphenolic binding, ORGANIC \& BIOMOLECULAR CHEMISTRY, 6, 1594 (2008).
    137. Sundriyal, Sandeep; Khanna, Smriti; Saha, Rikta; Bharatam, Prasad V., Metformin and glitazones: does similarity in biomolecular mechanism originate from tautomerism in these drugs?, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 21, 30 (2008).
    138. Arnstein, Stephen A.; Sherrill, C. David, Substituent effects in parallel-displaced pi-pi interactions, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10, 2646 (2008).
    139. Reddy, D.; Jaganyi, D., Controlling the extent of pi-backbonding in platinum(II) terpyridyl systems: a detailed kinetic, mechanistic and computational approach, DALTON TRANSACTIONS, 10, 6724 (2008).
    2007 publications
    1. Fedorov, Igor; Koziol, Lucas; Li, Guosheng; Reisler, Hanna and Krylov, Anna I., Vibronic structure and ion core interactions in rydberg states of diazomethane: An experimental and theoretical investigation, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 13347 (2007).
    2. Oana, C. Melania; Krylov, Anna I., Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples, JOURNAL OF CHEMICAL PHYSICS, 127, 13347 (2007).
    3. Sun, Jin; Song, Jian; Zhao, Yi; Liang, Wan-Zhen, Real-time propagation of the reduced one-electron density matrix in atom-centered Gaussian orbitals: Application to absorption spectra of silicon clusters, JOURNAL OF CHEMICAL PHYSICS, 127, 13347 (2007).
    4. Golubeva, Anna A.; Nemukhin, Alexandr V.; Klippenstein, Stephen J.; Harding, Lawrence B.; Krylov, Anna I., Performance of the spin-flip and multireference methods for bond breaking in hydrocarbons: A benchmark study, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 13264 (2007).
    5. Tsai, Ming-Shan; Hsu, Ying-Chan; Lin, Jiann T.; Chen, Hung-Cheng; Hsu, Chao-Ping, Organic dyes containing 1H-phenanthro{[}9,10-d]imidazole conjugation for solar cells, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 18785 (2007).
    6. Besley, Nicholas A., Computing protein infrared spectroscopy with quantum chemistry, AND ENGINEERING SCIENCES, 365, 2799 (2007).
    7. Jones, Brooks A.; Facchetti, Antonio; Wasielewski, Michael R. and Marks, Tobin J., Tuning orbital energetics in arylene diimide semiconductors. Materials design for ambient stability of n-type charge transport, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 15259 (2007).
    8. Echenique, Pablo; Alonso, J. L., A mathematical and computational review of Hartree-Fock SCF methods in quantum chemistry, MOLECULAR PHYSICS, 105, 3057 (2007).
    9. Pritchina, E. A.; Gritsan, N. P.; Burdzinski, G. T.; Platz, M. S., Interplay of computational chemistry and transient absorption spectroscopy in the ultrafast studies, JOURNAL OF STRUCTURAL CHEMISTRY, 48, 55 (2007).
    10. Harb, M.; Rabilloud, F.; Simon, D., Time-dependent density functional study of absorption spectra of small bimetallic silver-nickel clusters, CHEMICAL PHYSICS LETTERS, 449, 38 (2007).
    11. Merrick, Jeffrey P.; Moran, Damian; Radom, Leo, An evaluation of harmonic vibrational frequency scale factors, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 11683 (2007).
    12. Bush, Matthew F.; Prell, James S.; Saykally, Richard J. and Williams, Evan R., One water molecule stabilizes the cationized arginine zwitterion, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 13544 (2007).
    13. Elder, Thomas, Quantum chemical determination of young's modulus of lignin. Calculations on a beta-O-4' model compound, BIOMACROMOLECULES, 8, 3619 (2007).
    14. Lorenz, Lisa; Ploetner, Juergen; Matylitsky, Victor V.; Dreuw, Andreas; Wachtveitl, Josef, Ultrafast photoinduced dynamics of pigment yellow 101: Fluorescence, excited-state intramolecular proton transfer, and isomerization, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 10891 (2007).
    15. Brunsvold, Amy L.; Zhang, Jianming; Upadhyaya, Hari P.; Minton, Timothy K.; Camden, Jon P.; Paci, Jeffrey T.; Schatz, George C., Crossed-beams and theoretical studies of the O(P-3) + H2O-HO2 + h reaction excitation function, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 10907 (2007).
    16. Yeganeh, Sina; Galperin, Michael; Ratner, Mark A., Switching in molecular transport junctions: Polarization response, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 13313 (2007).
    17. Pieniazek, Piotr A.; Arnstein, Stephen A.; Bradforth, Stephen E.; Krylov, Anna I.; Sherrill, C. David, Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: Noncovalent ionized dimers, JOURNAL OF CHEMICAL PHYSICS, 127, 13313 (2007).
    18. Wu, Qin; Cheng, Chiao-Lun; Van Voorhis, Troy, Configuration interaction based on constrained density functional theory: A multireference method, JOURNAL OF CHEMICAL PHYSICS, 127, 13313 (2007).
    19. Perrine, Trilisa M.; Dunietz, Barry D., Carbonyl mediated conductance through metal bound peptides: a computational study, NANOTECHNOLOGY, 18, 13313 (2007).
    20. Kim, Sunghwan; Schaefer, III, Henry F., Effects of microsolvation on the adenine-uracil base pair and its radical anion: Adenine-uracil mono- and dihydrates, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 10381 (2007).
    21. Crittenden, Deborah L.; Dumont, Elise E.; Gill, Peter M. W., Intracule functional models. II. Analytically integrable kernels, JOURNAL OF CHEMICAL PHYSICS, 127, 10381 (2007).
    22. Baiz, Carlos R.; Dunietz, Barry D., Theoretical studies of conjugation effects on excited state intramolecular hydrogen-atom transfer reactions in model systems, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 10139 (2007).
    23. Baltrusaitis, Jonas; Schuttlefield, Jennifer D.; Zeitler, Elizabeth; Jensen, Jan H.; Grassian, Vicki H., Surface reactions of carbon dioxide at the adsorbed water-oxide interface, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 14870 (2007).
    24. Khaliullin, Rustam Z.; Head-Gordon, Martin; Bell, Alexis T., Theoretical study of solvent effects on the thermodynamics of iron(III) {[}tetrakis(pentafluorophenyl)]porphyrin chloride dissociation, JOURNAL OF PHYSICAL CHEMISTRY B, 111, 10992 (2007).
    25. Khaliullin, Rustarn Z.; Cobar, Erika A.; Lochan, Rohini C. and Bell, Alexis T.; Head-Gordon, Martin, Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 8753 (2007).
    26. Lange, Adrian; Herbert, John M., Simple methods to reduce charge-transfer contamination in time-dependent density-functional calculations of clusters and liquids, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3, 1680 (2007).
    27. Jung, Yousung; Shao, Yihan; Head-Gordon, Martin, Fast evaluation of scaled opposite spin second-order Moller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity, JOURNAL OF COMPUTATIONAL CHEMISTRY, 28, 1953 (2007).
    28. Kowalczyk, Timothy; Krylov, Anna I., Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 8271 (2007).
    29. Small, David W.; Head-Gordon, Martin, Correction to constrained coupled cluster doubles models based on the second coupled cluster central moment, JOURNAL OF CHEMICAL PHYSICS, 127, 8271 (2007).
    30. Arslan, Hakan; Alguel, Oeztekin, Synthesis and Ab Initio/DFT Studies on 2-(4-methoxyphenyl)benzo{[}d]thiazole, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 8, 760 (2007).
    31. Pieniazek, Piotr A.; Krylov, Anna I.; Bradforth, Stephen E., Electronic structure of the benzene dimer cation, JOURNAL OF CHEMICAL PHYSICS, 127, 760 (2007).
    32. Rassolov, Vitaly A.; Xu, Feng, Geminal model chemistry. IV. Variational and size consistent pure spin states, JOURNAL OF CHEMICAL PHYSICS, 127, 760 (2007).
    33. Kim, Sunghwan; Meehan, Tyler; Schaefer, III, Henry F., Hydrogen-atom abstraction from the adenine-uracil base Pair, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 6806 (2007).
    34. Liddle, Brendan J.; Silva, Rosalice M.; Morin, Tyler J. and Macedo, Felipe P.; Shukla, Ruchi; Lindeman, Sergey V. and Gardinier, James R., BORAZANs: Tunable fluorophores based on 2-(Pyrazolyl)aniline chelates of diphenylboron, JOURNAL OF ORGANIC CHEMISTRY, 72, 5637 (2007).
    35. Woodcock, III, H. Lee; Hodoscek, Milan; Gilbert, Andrew T. B. and Gill, Peter M. W.; Schaefer, III, Henry F.; Brooks, Bernard R., Interfacing Q-chem and CHARMM to perform QM/MM reaction path calculations, JOURNAL OF COMPUTATIONAL CHEMISTRY, 28, 1485 (2007).
    36. Crittenden, Deborah L.; Gill, Peter M. W., Computation and interpretation of molecular Omega intracules, JOURNAL OF CHEMICAL PHYSICS, 127, 1485 (2007).
    37. Woodcock, H. Lee; Hodoscek, Milan; Brooks, Bernard R., Exploring SCC-DFTB paths for mapping QM/MM reaction mechanisms, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 5720 (2007).
    38. Vokacova, Zuzana; Burda, Jaroslav V., Computational study on spectral properties of the selected pigments from various photosystems: Structure-transition energy relationship, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 5864 (2007).
    39. Lee Woodcock, H.; Moran, Damian; Pastor, Richard W.; MacKerell, Jr., Alexander D.; Brooks, Bernard R., Ab initio modeling of glycosyl torsions and anomeric effects in a model carbohydrate: 2-Ethoxy tetrahydropyran, BIOPHYSICAL JOURNAL, 93, 1 (2007).
    40. Rassolov, Vitaly A.; Xu, Feng, Geminal model chemistry III: Partial spin restriction, JOURNAL OF CHEMICAL PHYSICS, 126, 1 (2007).
    41. Rhee, Young Min; Head-Gordon, Martin, Scaled second-order perturbation corrections to configuration interaction singles: Efficient and reliable excitation energy methods, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 5314 (2007).
    42. Koziol, Lucas; Winkler, Michael; Houk, K. N.; Venkataramani, Sugumar; Sander, Wolfram; Krylov, Anna I., The 1,2,3-tridehydrobenzene triradical: B-2 or not B-2? the answer is (2)A!, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 5071 (2007).
    43. Kendler, Shai; Lambertus, Gordon R.; Dunietz, Barry D.; Coy, Stephen L.; Nazarov, Erkinjon G.; Miller, Raanan A.; Sacks, Richard D., Fragmentation pathways and mechanisms of aromatic compounds in atmospheric pressure studied by GC-DMS and DMS-MS, INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 263, 137 (2007).
    44. Fedorov, Igor; Koziol, Lucas; Li, Guosheng; Parr, Jessica A.; Krylov, Anna I.; Reisler, Hanna, Theoretical and experimental investigations of the electronic rydberg states of diazomethane: Assignments and state interactions, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 4557 (2007).
    45. Lind, Maria C.; Richardson, Nancy A.; Wheeler, Steven E. and Schaefer, III, Henry F., Hydrogen-abstracted adenine-thymine radicals with interesting transferable properties, JOURNAL OF PHYSICAL CHEMISTRY B, 111, 5525 (2007).
    46. Shao, Yihan; Kong, Jing, YinYang atom: A simple combined ab initio quantum mechanical molecular mechanical model, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 3661 (2007).
    47. Binbuga, Nursen; Hasty, Julia K.; Gwaltney, Steven R.; Henry, William P.; Schultz, Tor P., Determination of the stability constants for the binding of sulfonated morin with Fe2+, INORGANICA CHIMICA ACTA, 360, 2339 (2007).
    48. Jung, Yousung; Marcus, R. A., On the theory of organic catalysis on water, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 5492 (2007).
    49. Perrine, Trilisa M.; Dunietz, Barry D., Single-molecule field-effect transistors: A computational study of the effects of contact geometry and gating-field orientation on conductance-switching properties, PHYSICAL REVIEW B, 75, 5492 (2007).
    50. Proynov, Emil; Kong, Jing, Improved meta-GGA correlation functional of the lap family, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3, 746 (2007).
    51. Lochan, Rohini C.; Shao, Yihan; Head-Gordon, Martin, Quartic-scaling analytical energy gradient of scaled opposite-spin second-order Moller-Plesset perturbation theory, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3, 988 (2007).
    52. Ford, Alan R.; Janowski, Tomasz; Pulay, Peter, Array files for computational chemistry: MP2 energies, JOURNAL OF COMPUTATIONAL CHEMISTRY, 28, 1215 (2007).
    53. Lochan, Rohini C.; Head-Gordon, Martin, Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules, JOURNAL OF CHEMICAL PHYSICS, 126, 1215 (2007).
    54. Cobar, Erika A.; Khaliullin, Rustam Z.; Bergman, Robert G. and Head-Gordon, Martin, Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes, PROCEEDINGS OF THE NATIONAL ACADEMY OF AMERICA, 104, 6963 (2007).
    55. Distasio, Jr., Robert A.; Steele, Ryan P.; Rhee, Young Min and Shao, Yihan; Head-Gordon, Martin, An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Moller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis, JOURNAL OF COMPUTATIONAL CHEMISTRY, 28, 839 (2007).
    56. Clarkson, Jasper R.; Herbert, John M.; Zwier, Timothy S., Infrared photodissociation of a water molecule from a flexible molecule-H2O complex: Rates and conformational product yields following XH stretch excitation, JOURNAL OF CHEMICAL PHYSICS, 126, 839 (2007).
    57. Amarie, Sergiu; Standfuss, Joerg; Barros, Tiago; Kuehlbrandt, Werner; Dreuw, Andreas; Wachtveitl, Josef, Carotenoid radical cations as a probe for the molecular mechanism of nonphotochemical quenching in oxygenic photosynthesis, JOURNAL OF PHYSICAL CHEMISTRY B, 111, 3481 (2007).
    58. Addicoat, Matthew A.; Buntine, Mark A.; Metha, Gregory F. and Gilbert, Andrew T. B.; Gill, Peter M. W., BFW: A density functional for transition metal clusters, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 2625 (2007).
    59. DiStasio, Jr., Robert A.; von Helden, Gert; Steele, Ryan P. and Head-Gordon, Martin, On the T-shaped structures of the benzene dimer, CHEMICAL PHYSICS LETTERS, 437, 277 (2007).
    60. Kussmann, Joerg; Riede, Hella; Ochsenfeld, Christian, Density matrix-based variational quantum Monte Carlo providing an asymptotically linear scaling behavior for the local energy, PHYSICAL REVIEW B, 75, 277 (2007).
    61. Woodcock, H. Lee; Moran, Damian; Brooks, Bernard R.; Schleyer, Paul v. R.; Schaefer, III, Henry F., Carbene stabilization by aryl substituents. Is bigger better?, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 3763 (2007).
    62. Rhee, Young Min; Lee, Timothy J.; Gudipati, Murthy S. and Allamandola, Louis J.; Head-Gordon, Martin, Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission, PROCEEDINGS OF THE NATIONAL ACADEMY OF AMERICA, 104, 5274 (2007).
    63. Das, Mousurni; Dunietz, Barry D., Electron transport through heterogeneous intermolecular tunnel junctions, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 1535 (2007).
    64. Besley, Nicholas A.; Metcalf, Katie A., Computation of the amide I band of polypeptides and proteins using a partial Hessian approach, JOURNAL OF CHEMICAL PHYSICS, 126, 1535 (2007).
    65. Subotnik, Joseph E.; Sodt, Alex; Head-Gordon, Martin, Localized orbital theory and ammonia triborane, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9, 5522 (2007).
    66. Distasio, Jr., Robert A.; Head-Gordon, Martin, Optimized spin-component scaled second-order Moller-Plesset perturbation theory for intermolecular interaction energies, MOLECULAR PHYSICS, 105, 1073 (2007).
    67. Steele, Ryan P.; Head-Gordon, Martin, Dual-basis self-consistent field methods: 6-31G{*}calculations with a minimal 6-4G primary basis, MOLECULAR PHYSICS, 105, 2455 (2007).
    68. Epifanovsky, Evgeny; Krylov, Anna I., Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods, MOLECULAR PHYSICS, 105, 2515 (2007).
    69. Distasio, Jr., Robert A.; Steele, Ryan P.; Head-Gordon, Martin, The analytical gradient of dual-basis resolution-of-the-identity second-order Moller-Plesset perturbation theory, MOLECULAR PHYSICS, 105, 2731 (2007).
    70. Grave, Christian; Risko, Chad; Shaporenko, Andrey; Wang, Yiliang; Nuckolls, Colin; Ratner, Mark A.; Rampi, Maria Anita; Zharnikov, Michael, Charge transport through oligoarylene self-assembled monolayers: interplay of molecular organization, metal-molecule interactions, and electronic structure, ADVANCED FUNCTIONAL MATERIALS, 17, 3816 (2007).
    71. Wijeratne, Neloni R.; Wenthold, Paul G., Structure and reactivity of benzoylnitrene radical anion in the gas phase, JOURNAL OF ORGANIC CHEMISTRY, 72, 9518 (2007).
    72. Lara-Ochoa, F.; Espinosa-Petrez, G., Cocrystals definitions, SUPRAMOLECULAR CHEMISTRY, 19, 553 (2007).
    73. Thomas, Emma; Dixon, Sally; Whitby, Richard J., The regiochemistry of zirconacycle elaboration, TETRAHEDRON, 63, 11686 (2007).
    74. Rahnemaie, Rasoul; Hiemstra, Tjisse; van Riemsdijk, Willem H., Carbonate adsorption on goethite in competition with phosphate, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 315, 415 (2007).
    75. Rosen, Brad M.; Percec, Virgil, A density functional role of ligand on the associated with ATRP theory computational study of the stability of Cu-I and Cu-II species and SET-LRP, JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 45, 4950 (2007).
    76. Wijeratne, Neloni R.; Wenthold, Paul G., Thermochemical studies of benzoyinitrene radical anion: The N-H bond dissociation energy in benzamide in the gas phase, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 10712 (2007).
    77. Stromberg, Jonathan R.; Marton, Andras; Kee, Hooi Ling and Kirmaier, Christine; Diers, James R.; Muthiah, Chinnasamy and Taniguchi, Masahiko; Lindsey, Jonathan S.; Bocian, David F. and Meyer, Gerald J.; Holten, Dewey, Examination of tethered porphyrin, chlorin, and bacteriochlorin molecules in mesoporous metal-oxide solar cells, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 15464 (2007).
    78. Alfonso, Ignacio; Burguete, M. Isabel; Galindo, Francisco and Luis, Santiago V.; Vigara, Laura, Molecular rotors as simple models to study amide NH - Aromatic interactions and their role in the folding of peptide-like structures, JOURNAL OF ORGANIC CHEMISTRY, 72, 7947 (2007).
    79. Zhou, Hongwei; Wong, Ning-Bew; Lau, Kai-Chung; Tian, Anmin and Li, Wai-Kee, Discovery of singlet diradicals: Theoretical study on the cage species C(14)N(12)-H(6) and its six derivatives, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 9838 (2007).
    80. Kee, Hooi Ling; Kirmaier, Christine; Tang, Gun; Diers, James R.; Muthiah, Chinnasamy; Taniguch, Masahiko; Laha, Joydev K. and Ptaszek, Marcin; Lindsey, Jonathan S.; Bocian, David F.; Hoten, Dewey, Effects of substituents on synthetic analogs of chlorophylls. Part 2: Redox properties, optical spectra and electronic structure, PHOTOCHEMISTRY AND PHOTOBIOLOGY, 83, 1125 (2007).
    81. Scott, Adina; Janes, David B.; Risko, Chad; Ratner, Mark A., Fabrication and characterization of metal-molecule-silicon devices, APPLIED PHYSICS LETTERS, 91, 1125 (2007).
    82. Chiang, Chi-Tung; Freindorf, Marek; Furlani, Thomas; DeLeon, Robert L.; Richard, John P.; Garvey, James F., Enhancement of a Lewis acid-base interaction via solvation: Ammonia molecules and the benzene radical cation, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 6068 (2007).
    83. Bichoutskaia, Elena; Pyper, Nicholas C., Polarizability of the iodide ion in crystal, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 9548 (2007).
    84. Ochiai, Bungo; Nagasawa, Tomomi; Asano, Yasuhiro; Nagai, Daisuke; Sudo, Atsushi; Endo, Takeshi, Novel analytical method for the crosslinking process: Infrared thermographic analysis of the thermally latent cationic polymerization of a spiroorthoester and a bifunctional oxetane for the construction of a low-shrinkage curing system, JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 45, 2820 (2007).
    85. Ochiai, Bungo; Endo, Takeshi, Computational evaluation of radical ring-opening polymerization, JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 45, 2827 (2007).
    86. Olson, Ryan M.; Bentz, Jonathan L.; Kendall, Ricky A.; Schmidt, Michael W.; Gordon, Mark S., A novel approach to parallel coupled cluster calculations: Combining distributed and shared memory techniques for modern cluster based systems, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3, 1312 (2007).
    87. Burgueno-Tapia, Eleuterio; Lopez-Escobedo, Susana and Gonzalez-Ledesma, Manuel; Joseph-Nathan, Pedro, A new eremophilanolide from Senecio sinuatus Gilib, MAGNETIC RESONANCE IN CHEMISTRY, 45, 457 (2007).
    88. Hiemstra, Tjisse; Barnett, Mark O.; van Riemsdijk, Willem H., Interaction of silicic acid with goethite, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 310, 8 (2007).
    89. Popov, Andrey M.; Bichoutskaia, Elena; Lozovik, Yurii E. and Kulish, Anton S., Nanoelectromechanical systems based on multi-walled nanotubes: nanothermometer, nanorelay, and nanoactuator, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 204, 1911 (2007).
    90. Wu, Yonggang; Lawson, PaDreyia V.; Henary, Maged M.; Schmidt, Karin; Bredas, Jean-Luc; Fahrni, Christoph J., Excited state intramolecular proton transfer in 2-(2 `-arylsulfonamidophenyl)benzimidazole derivatives: Insights into the origin of donor substituent-induced emission energy shifts, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 4584 (2007).
    91. Borges, P.; Pinto, R. Ramos; Lemos, M. A. N. D. A.; Lemos, F.; Vedrine, J. C.; Derouane, E. G.; Ribeiro, F. Ramoa, Light olefin transformation over ZSM-5 zeolites - A kinetic model for olefin consumption, APPLIED CATALYSIS A-GENERAL, 324, 20 (2007).
    92. Guliashvili, Tamaz; Percec, Virgil, A comparative computational study of the homolytic and heterolytic bond dissociation energies involved in the activation step of ATRP and SET-LRP of vinyl monomers, JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 45, 1607 (2007).
    93. Fratiloiu, Silvia; Fonseca, Sofia M.; Grozema, Ferdinand C. and Burrows, Hugh D.; Costa, Maria L.; Charas, Ana; Morgado, Jorge; Siebbeles, Laurens D. A., Opto-electronic properties of fluorene-based derivatives as precursors for light-emitting diodes, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 5812 (2007).
    94. Schubert, Jeffrey W.; Dudley, Timothy J.; Ohta, Brian K., Theoretical investigation of lone pair inversions, ring openings, and hydride shifts in O-methylated epoxides, JOURNAL OF ORGANIC CHEMISTRY, 72, 2452 (2007).
    95. Oakley, Mark T.; Guichard, Gilles; Hirst, Jonathan D., Calculations on the electronic excited states of ureas and oligoureas, JOURNAL OF PHYSICAL CHEMISTRY B, 111, 3274 (2007).
    96. Rahnemaie, Rasoul; Hiemstra, Tjisse; van Riemsdijk, Willem H., Geometry, charge distribution, and surface speciation of phosphate on goethite, LANGMUIR, 23, 3680 (2007).
    97. Besley, Nicholas A.; Noble, Adam, Time-dependent density functional theory study of the X-ray absorption spectroscopy of acetylene, ethylene, and benzene on Si(100), JOURNAL OF PHYSICAL CHEMISTRY C, 111, 3333 (2007).
    98. Breton, Gary W.; Oliver, Lindsey H.; Nickerson, Justine E., Synthesis of a stereochemically defined 1,2-diazetine N,N `-dioxide and a study of its thermal decomposition, JOURNAL OF ORGANIC CHEMISTRY, 72, 1412 (2007).
    99. Basu, Rajiv; Lin, Jui-Ching; Kim, Chang-Yong; Schmitz, Matthew J.; Yoder, Nathan L.; Kellar, Joshua A.; Bedzyk, Michael J. and Hersam, Mark C., Structural characterization of 4-bromostyrene self-assembled monolayers on Si(111), LANGMUIR, 23, 1905 (2007).
    100. Schaller, Torsten; Buechele, Uta P.; Klaerner, Frank-Gerrit and Blaeser, Dieter; Boese, Roland; Brown, Steven P.; Spiess, Hans Wolfgang; Koziol, Felix; Kussmann, Joerg; Ochsenfeld, Christian, Structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations, and quantum chemical calculations, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 1293 (2007).
    101. Jaganyi, D.; Govender, J. R., Kinetics and mechanism of hydroboration of oct-1-and-4-ene by dimeric dialkylboranes, CHEMICAL PAPERS, 61, 55 (2007).
    102. Li, Chaoying; Carlier, Paul R.; Ren, Hong; Kan, Kelvin K. W.; Hui, Kwokmin; Wang, Hong; Li, Wenming; Li, Zhiwang and Xiong, Keming; Clement, Ella Chow; Xue, Hong; Liu, Xiangou and Li, Mingtao; Pang, Yuanping; Han, Yifan, Alkylene tether-length dependent gamma-aminobutyric acid type A receptor competitive antagonism by tacrine dimers, NEUROPHARMACOLOGY, 52, 436 (2007).
    103. Hudson, Paula K.; Schwarz, Jaclyn; Baltrusaitis, Jonas; Gibson, Elizabeth R.; Grassian, Vicki H., A spectroscopic study of atmospherically relevant concentrated aqueous nitrate solutions, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 544 (2007).
    104. de la Lande, Aurelien; Moliner, Vicent; Parisel, Olivier, Singlet-triplet gaps in large multireference systems: Spin-flip-driven alternatives for bioinorganic modeling, JOURNAL OF CHEMICAL PHYSICS, 126, 544 (2007).
    105. Livshits, Ester; Baer, Roi, A well-tempered density functional theory of electrons in molecules, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9, 2932 (2007).
    106. Baltrusaitis, Jonas; Schuttlefield, Jennifer; Jensen, Jan H. and Grassian, Vicki H., FTIR spectroscopy combined with quantum chemical calculations to investigate adsorbed nitrate on aluminium oxide surfaces in the presence and absence of co-adsorbed water, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9, 4970 (2007).
    107. Kuimova, Marina K.; Gill, Peter M. W.; Lin, Ching-Yeh and Matousek, Pavel; Towrie, Michael; Sun, Xue Zhong; George, Michael W.; Parker, Anthony W., Picosecond time-resolved infrared study of 2-aminopurine ionisation in solution, PHOTOCHEMICAL \& PHOTOBIOLOGICAL SCIENCES, 6, 949 (2007).
    108. Van Tassle, Aaron J.; Prantil, Matthew A.; Hiller, Roger G. and Fleming, Graham R., Excited state structural dynamics of the charge transfer state of peridinin, ISRAEL JOURNAL OF CHEMISTRY, 47, 17 (2007).
    2006 publications
    1. Gilbert, A. T. B.; Gill, P. M. W., A point-charge model for electrostatic potentials based on a local projection of multipole moments, MOLECULAR SIMULATION, 32, 1249 (2006).
    2. Kwac, Kijeong; Lee, Chewook; Jung, Yousung; Han, Jaebeom and Kwak, Kyungwon; Zheng, Junrong; Fayer, M. D.; Cho, Minhaeng, Phenol-benzene complexation dynamics: Quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy, JOURNAL OF CHEMICAL PHYSICS, 125, 1249 (2006).
    3. Steele, Ryan P.; Shao, Yihan; DiStasio, Jr., Robert A. and Head-Gordon, Martin, Dual-basis analytic gradients. 1. Self-consistent field theory, JOURNAL OF PHYSICAL CHEMISTRY A, 110, 13915 (2006).
    4. Kuan, Seah Ling; Tay, Elaine Phuay Leng; Leong, Weng Kee; Goh, Lai Yoong; Lin, Ching Yeh; Gill, Peter M. W.; Webster, Richard D., Highly oxidized ruthenium organometallic compounds. The synthesis and one-electron electrochemical oxidation of {[}Cp{*}(RuCl2)-Cl-IV(S2CR)] (Cp{*} = eta(5)-C5Me5, R = NMe2, NEt2, (OPr)-Pr-i), ORGANOMETALLICS, 25, 6134 (2006).
    5. Chen, Yunqing; Prociuk, Alexander; Perrine, Trilisa; Dunietz, Barry D., Spin-dependent electronic transport through a porphyrin ring ligating an Fe(II) atom: An ab initio study, PHYSICAL REVIEW B, 74, 6134 (2006).
    6. Wormit, Michael; Dreuw, Andreas, Carotenoid radical cation formation in LH2 of purple bacteria: A quantum chemical study, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 24200 (2006).
    7. Prociuk, Alexander; Van Kuiken, Ben; Dunietz, Barry D., Benchmarking the performance of density functional theory based Green's function formalism utilizing different self-energy models in calculating electronic transmission through molecular systems, JOURNAL OF CHEMICAL PHYSICS, 125, 24200 (2006).
    8. Sodt, Alex; Subotnik, Joseph E.; Head-Gordon, Martin, Linear scaling density fitting, JOURNAL OF CHEMICAL PHYSICS, 125, 24200 (2006).
    9. Starcke, Jan Hendrik; Wormit, Michael; Schirmer, Jochen; Dreuw, Andreas, How much double excitation character do the lowest excited states of linear polyenes have?, CHEMICAL PHYSICS, 329, 39 (2006).
    10. Herbert, John M.; Head-Gordon, Martin, Charge penetration and the origin of large O-H vibrational red-shifts in hydrated-electron clusters, (H2O)(n)(-), JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 13932 (2006).
    11. Herbert, John M.; Head-Gordon, Martin, First-principles, quantum-mechanical simulations of electron solvation by a water cluster, PROCEEDINGS OF THE NATIONAL ACADEMY OF AMERICA, 103, 14282 (2006).
    12. Steele, Ryan P.; DiStasio, Jr., Robert A.; Shao, Yihan; Kong, Jing; Head-Gordon, Martin, Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations, JOURNAL OF CHEMICAL PHYSICS, 125, 14282 (2006).
    13. Beran, Gregory J.; Head-Gordon, Martin, On the nature of unrestricted orbitals in variational active space wave functions, JOURNAL OF PHYSICAL CHEMISTRY A, 110, 9915 (2006).
    14. Camden, Jon P.; Schatz, George C., Direct dynamics simulations of O(P-3)+HCl at hyperthermal collision energies, JOURNAL OF PHYSICAL CHEMISTRY A, 110, 13681 (2006).
    15. Mola, Joaquim; Rodriguez, Montserrat; Romero, Isabel; Llobet, Antoni; Parella, Teodor; Poater, Albert; Duran, Miquel and Sola, Miquel; Benet-Buchholz, Jordi, New Ru complexes containing the N-tridentate bpea and phosphine ligands: Consequences of meridional vs facial geometry, INORGANIC CHEMISTRY, 45, 10520 (2006).
    16. Fragoso-Serrano, Mabel; Pereda-Miranda, Rogelio and Cerda-Garcia-Rojas, Carlos M., Density functional theory calculations and experimental parameters for mutarotation of 6-deoxy-L-mannopyranosyl hydrazine, TETRAHEDRON, 62, 11916 (2006).
    17. Koh, Sharon E.; Delley, Bernard; Medvedeva, Julia E. and Facchetti, Antonio; Freeman, Arthur J.; Marks, Tobin J. and Ratner, Mark A., Quantum chemical analysis of electronic structure and n- and p-type charge transport in perfluoroarene-modified oligothiophene semiconductors, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 24361 (2006).
    18. Reger, Daniel L.; Semeniuc, Radu F.; Elgin, J. Derek; Rassolov, Vitaly; Smith, Mark D., 1,8-naphthalimide synthon in silver coordination chemistry: Control of supramolecular arrangement, CRYSTAL GROWTH \& DESIGN, 6, 2758 (2006).
    19. Morris, James C.; Gordon-Wylie, Scott W.; Clark, George R., 7,7-Dimethyl-5H-dibenzo{[}e,i]{[}1,4,8]triazacycloundecine-6,9,15(7H,8H, 14H)-trione pyridine solvate, ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 62, 674 (2006).
    20. Kobayashi, Shigeki; Shinohara, Hidemi; Tabata, Kyoko; Yamamoto, Naoko; Miyai, Akira, Stereo structure-controlled and electronic structure-controlled estrogen-like chemicals to design and develop non-estrogenic bisphenol A analogs based on chemical hardness concept, CHEMICAL \& PHARMACEUTICAL BULLETIN, 54, 1633 (2006).
    21. Maslov, V. G., Interpretation of the electronic spectra of phthalocyanines with transition metals from quantum-chemical calculations by the density functional method, OPTICS AND SPECTROSCOPY, 101, 853 (2006).
    22. Maslov, V. G., On the possibility of interpretation of the spectra of tetrapyrrole compounds and their radical ions on the basis of quantum-chemical calculations by the density functional method, OPTICS AND SPECTROSCOPY, 101, 862 (2006).
    23. Bray, Katharine L.; Lloyd-Jones, Guy C.; Munoz, M. Paz and Slatford, Paul A.; Tan, Emily H. P.; Tyler-Mahon, Amanda R. and Worthington, Paul A., Mechanism of cycloisomerisation of 1,6-heptadienes catalysed by {[}(tBuCN)(2)PdCl2]: Remarkable influence of exogenous and endogenous 1,6- and 1,5-diene ligands, CHEMISTRY-A EUROPEAN JOURNAL, 12, 8650 (2006).
    24. Pacios, Luis F.; Gomez, Pedro C.; Galvez, Oscar, Variation of atomic charges on proton transfer in strong hydrogen bonds: The case of anionic and neutral imidazole-acetate complexes, JOURNAL OF COMPUTATIONAL CHEMISTRY, 27, 1650 (2006).
    25. Sonntag, Louis-Sebastian; Schweizer, Sabine; Ochsenfeld, Christian; Wennemers, Helma, The ``azido gauche effect{''}-implications for the conformation of azidoprolines, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 14697 (2006).
    26. Carlier, Paul R.; Zhang, Yiqun; Slebodnick, Carla; Lo, Michael M. -C.; Williams, Ian D., Effect of 2,6-disubstituted aryl groups on acyclic conformation: Preference for an antiperiplanar orientation of the geminal and vicinal hydrogens, JOURNAL OF ORGANIC CHEMISTRY, 71, 8835 (2006).
    27. Yoder, N. L.; Guisinger, N. P.; Hersam, M. C.; Jorn, R. and Kaun, C. -C.; Seideman, T., Quantifying desorption of saturated hydrocarbons from silicon with quantum calculations and scanning tunneling microscopy, PHYSICAL REVIEW LETTERS, 97, 8835 (2006).
    28. Percec, Virgil; Guliashvili, Tamaz; Ladislaw, Janine S. and Wistrand, Anna; Stjerndahl, Anna; Sienkowska, Monika J. and Monteiro, Michael J.; Sahoo, Sangrama, Ultrafast synthesis of ultrahigh molar mass polymers by metal-catalyzed living radical polymerization of acrylates, methacrylates, and vinyl chloride mediated by SET at 25 degrees C, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 14156 (2006).
    29. Blum, Marc-Michael; Loehr, Frank; Richardt, Andre; Rueterjans, Heinz; Chen, Julian C. -H., Binding of a designed substrate analogue to diisopropyl fluorophosphatase: Implications for the phosphotriesterase mechanism, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 12750 (2006).
    30. Stachowicz, Monika; Hiemstra, Tjisse; van Riemsdijk, Willem H., Surface speciation of As(III) and As(V) in relation to charge distribution, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 302, 62 (2006).
    31. Ermakov, A. I.; Belousov, V. V.; Drobot, D. V.; Shcheglov, P. A., Electronic structures and properties of the rhenium alkoxo derivatives Re2O3(OMe)(6), Re4O6(OMe)(12), and ReMoO2(OMe)(7), RUSSIAN JOURNAL OF COORDINATION CHEMISTRY, 32, 701 (2006).
    32. Van Tassle, Aaron J.; Prantil, Matthew A.; Fleming, Graham R., Investigation of the excited state structure of DCM via ultrafast electronic pump/vibrational probe, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 18989 (2006).
    33. Sinnokrot, Mutasem Omar; Sherrill, C. David, High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers, JOURNAL OF PHYSICAL CHEMISTRY A, 110, 10656 (2006).
    34. Ringer, Ashley L.; Figgs, Michelle S.; Sinnokrot, Mutasem O. and Sherrill, C. David, Aliphatic C-H/pi interactions: Methane-benzene, methane-phenol, and methane-indole complexes, JOURNAL OF PHYSICAL CHEMISTRY A, 110, 10822 (2006).
    35. Bharatam, Prasad V.; Sundriyal, Sandeep, Molecular electrostatic potentials in the design of dendrimers for the delivery of glitazones, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 6, 3277 (2006).
    36. Reddy, Desigan; Jaganyi, Deogratius, Does increased chelation enhance the rate of ligand substitution at Pt-II (N, N,N) centres? A detailed kinetic \& mechanistic study, TRANSITION METAL CHEMISTRY, 31, 792 (2006).
    37. Hiemstra, Tjisse; Van Riemsdijk, Willem H., On the relationship between charge distribution, surface hydration, and the structure of the interface of metal hydroxides, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 301, 1 (2006).
    38. Freeman, Fillmore; Gomarooni, Mahshid, Singlet-triplet gaps and insertion reactions of aminocyanocarbenes: A computational study of hydrogen cyanide covalent dimers, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 106, 2379 (2006).
    39. Freeman, Fillmore; Bathala, Radha M.; Cavillo, Jessica E. and Huang, Angela C.; Jackson, Tara K.; Lopez-Mercado, Angelica Zavala; Phung, Sandy; Suh, Jenny; Valencia, Jr., Diego O., {[}2,3]-sigmatropic rearrangements of hydrogen and alkyl 3-propenyl sulfoxides: A computational study, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 106, 2390 (2006).
    40. Papas, Brian N.; Schaefer, III, Henry F., Concerning the precision of standard density functional programs: GAUSSIAN, MOLPRO, NWCHEM, Q-CHEM, and GAMESS, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 768, 175 (2006).
    41. Rogers, David M.; Hirst, Jonathan D.; Lee, Edmond P. F. and Wright, Timothy G., Ab initio study of the toluene dimer, CHEMICAL PHYSICS LETTERS, 427, 410 (2006).
    42. Madjet, M. E.; Abdurahman, A.; Renger, T., Intermolecular Coulomb couplings from ab initio electrostatic potentials: Application to optical transitions of strongly coupled pigments in photosynthetic antennae and reaction centers, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 17268 (2006).
    43. Babikov, Dmitri; Mozhayskiy, Vadim A.; Krylov, Anna I., The photoelectron spectrum of elusive cyclic-N-3 and characterization of the potential energy surface and vibrational states of the ion, JOURNAL OF CHEMICAL PHYSICS, 125, 17268 (2006).
    44. Levchenko, Sergey V.; Reisler, Hanna; Krylov, Anna I.; Gessner, Oliver; Stolow, Albert; Shi, Huancong; East, Allan L. L., Photodissociation dynamics of the NO dimer. I. Theoretical overview of the ultraviolet singlet excited states, JOURNAL OF CHEMICAL PHYSICS, 125, 17268 (2006).
    45. Besley, Nicholas A., Application of Wigner and Husimi intracule based electron correlation models to excited states, JOURNAL OF CHEMICAL PHYSICS, 125, 17268 (2006).
    46. Subotnik, Joseph E.; Sodt, Alex; Head-Gordon, Martin, A near linear-scaling smooth local coupled cluster algorithm for electronic structure, JOURNAL OF CHEMICAL PHYSICS, 125, 17268 (2006).
    47. Nishida, Koushi; Cepic, Mojca; Kim, Won Jeon; Lee, Seng Kue and Heo, Sung; Lee, Jong Gun; Takanishi, Yoichi; Ishikawa, Ken and Kang, Kyung-Tae; Watanabe, Junji; Takezoe, Hideo, Interpretation of the odd-even behavior for the emergence of ferroelectricity and antiferroelectricity in bent-core mesogens, PHYSICAL REVIEW E, 74, 17268 (2006).
    48. Dreuw, Andreas; Head-Gordon, Martin, Comment on: `Failure of time-dependent density functional methods for excitations in spatially separated systems' by Wolfgang Hieringer and Andreas Gorling, CHEMICAL PHYSICS LETTERS, 426, 231 (2006).
    49. Barlow, Christopher K.; Moran, Damian; Radom, Leo; McFadyen, W. David; O'Hair, Richard A. J., Metal-mediated formation of gas-phase amino acid radical cations, JOURNAL OF PHYSICAL CHEMISTRY A, 110, 8304 (2006).
    50. Wang, Tao; Krylov, Anna I., Electronic structure of the two dehydro-meta-xylylene triradicals and their derivatives, CHEMICAL PHYSICS LETTERS, 425, 196 (2006).
    51. Freeman, F; Po, HN, Dimers of and tautomerism between 2-pyrimidinethiol and 2(1H)-pyrimidinethione: A density functional theory (DFT) study, JOURNAL OF PHYSICAL CHEMISTRY A, 110, 7904 (2006).
    52. Yang, CH; Hsu, CP, The dynamical correlation in spacer-mediated electron transfer couplings, JOURNAL OF CHEMICAL PHYSICS, 124, 7904 (2006).
    53. Baltrusaitis, J; Jensen, JH; Grassian, VH, FTIR Spectroscopy combined with isotope labeling and quantum chemical calculations to investigate adsorbed bicarbonate formation following reaction of carbon dioxide with surface hydroxyl groups on Fe(2)O3 and Al2O3, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 12005 (2006).
    54. Wilson, Gregory J.; Lin, Ching Yeh; Webster, Richard D., Significant differences in the electrochemical behavior of the alpha-, beta-, gamma-, and delta-tocopherols (vitamin E), JOURNAL OF PHYSICAL CHEMISTRY B, 110, 11540 (2006).
    55. Mozhayskiy, VA; Babikov, D; Krylov, AI, Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation, JOURNAL OF CHEMICAL PHYSICS, 124, 11540 (2006).
    56. Jung, Y; Brynda, M; Power, PP; Head-Gordon, M, Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: Diradical character and reactivity, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 7185 (2006).
    57. Van Lenthe, JH; Zwaans, R; Van Dam, HJJ; Guest, MF, Starting SCF calculations by superposition of atomic densities, JOURNAL OF COMPUTATIONAL CHEMISTRY, 27, 926 (2006).
    58. Nieplocha, Jarek; Palmer, Bruce; Tipparaju, Vinod; Krishnan, Manojkumar; Trease, Harold; Apra, Edoardo, Advances, applications and performance of the Global Arrays shared memory programming toolkit, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 20, 203 (2006).
    59. Buda, C; Dunietz, BD, Hydrogen physisorption on the organic linker in metal organic frameworks: Ab initio computational study, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 10479 (2006).
    60. Khaliullin, RZ; Head-Gordon, M; Bell, AT, An efficient self-consistent field method for large systems of weakly interacting components, JOURNAL OF CHEMICAL PHYSICS, 124, 10479 (2006).
    61. Cerda-Garcia-Rojas, Carlos M.; Guerra-Ramirez, Diana; Roman-Marin, Luisa U.; Hernandez-Hernandez, Juan D.; Joseph-Nathan, Pedro, DFT molecular modeling and NMR conformational analysis of a new longipinenetriolone diester, JOURNAL OF MOLECULAR STRUCTURE, 789, 37 (2006).
    62. Bichoutskaia, E; Pyper, NC, Structure and energetics of LiF chains as a model for low dimensional alkali halide nanocrystals, CHEMICAL PHYSICS LETTERS, 423, 234 (2006).
    63. Lind, MC; Bera, PP; Richardson, NA; Wheeler, SE; Schaefer, HF, The deprotonated guanine-cytosine base pair, PROCEEDINGS OF THE NATIONAL ACADEMY OF AMERICA, 103, 7554 (2006).
    64. Rahnemaie, R; Hiemstra, T; van Riemsdijk, WH, Inner- and outer-sphere complexation of ions at the goethite-solution interface, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 297, 379 (2006).
    65. Oakley, MT; Bulheller, BM; Hirst, JD, First-principles calculations of protein circular dichroism in the far-ultraviolet and beyond, CHIRALITY, 18, 340 (2006).
    66. Rosokha, SV; Newton, MD; Head-Gordon, M; Kochi, JK, Mulliken-Hush elucidation of the encounter (precursor) complex in intermolecular electron transfer via self-exchange of tetracyanoethylene anion-radical, CHEMICAL PHYSICS, 324, 117 (2006).
    67. Ringer, AL; Sinnokrot, MO; Lively, RP; Sherrill, CD, The effect of multiple substituents on sandwich and T-Shaped pi-pi interactions, CHEMISTRY-A EUROPEAN JOURNAL, 12, 3821 (2006).
    68. Yamamoto, Y; Hattori, K; Ishii, J; Nishiyama, H, Synthesis of arylboronates via Cp{*}RuCl-catalyzed cycloaddition of alkynylboronates, TETRAHEDRON, 62, 4294 (2006).
    69. Chien, SH; Gill, PMW, SG-0: A small standard grid for DFT quadrature on large systems, JOURNAL OF COMPUTATIONAL CHEMISTRY, 27, 730 (2006).
    70. Dutoi, AD; Head-Gordon, M, Self-interaction error of local density functionals for alkali-halide dissociation, CHEMICAL PHYSICS LETTERS, 422, 230 (2006).
    71. Beran, GJO; Head-Gordon, M, The localizability of valence space electron-electron correlations in pair-based coupled cluster models, MOLECULAR PHYSICS, 104, 1191 (2006).
    72. Sears, JS; Sherrill, CD, The electronic structure of oxo-Mn(salen): Single-reference and multireference approaches, JOURNAL OF CHEMICAL PHYSICS, 124, 1191 (2006).
    73. Pieniazek, PA; Bradforth, SE; Krylov, AI, Spectroscopy of the cyano radical in an aqueous environment, JOURNAL OF PHYSICAL CHEMISTRY A, 110, 4854 (2006).
    74. Klarner, FG; Kahlert, B; Nellesen, A; Zienau, J; Ochsenfeld, C; Schrader, T, Molecular tweezer and clip in aqueous solution: Unexpected self-assembly, powerful host-guest complex formation, quantum chemical H-1 NMR shift calculation, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 4831 (2006).
    75. Uemura, M; Yagi, K; Iwasaki, M; Nomura, K; Yorimitsu, H and Oshima, K, Pentamethylcyclopentadienide in organic synthesis: nucleophilic addition of lithium pentamethylcyclopentadienide to carbonyl compounds and carbon-carbon bond cleavage of the adducts yielding carbonyl the parent carbonyl compounds, TETRAHEDRON, 62, 3523 (2006).
    76. Al Derzi, AR; Fan, S; Bartlett, RJ, High-level coupled-cluster methods for electron spin resonance spectra: On the experimental spectrum of the silacyclobutane radical cation, JOURNAL OF PHYSICAL CHEMISTRY A, 110, 4473 (2006).
    77. Dreuw, A, Influence of geometry relaxation on the energies of the S-1 and S-2 states of violaxanthin, zeaxanthin, and lutein, JOURNAL OF PHYSICAL CHEMISTRY A, 110, 4592 (2006).
    78. Czarnecki, K; Chen, L; Diers, JR; Frank, HA; Bocian, DF, Low-frequency resonance Raman studies of the H(M202)G cavity mutant of bacterial photosynthetic reaction centers, PHOTOSYNTHESIS RESEARCH, 88, 31 (2006).
    79. Fratiloiu, S; Grozerna, FC; Koizumi, Y; Seki, S; Saeki, A; Tagawa, S; Dudek, SP; Siebbeles, LDA, Electronic structure and optical properties of charged oligofluorenes studied by VIS/NIR spectroscopy and time-dependent density functional theory, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 5984 (2006).
    80. Beran, GJO; Head-Gordon, M; Gwaltney, SR, Second-order correction to perfect pairing: An inexpensive electronic structure method for the treatment of strong electron-electron correlations, JOURNAL OF CHEMICAL PHYSICS, 124, 5984 (2006).
    81. Sala, X; Plantalech, E; Romero, I; Rodriguez, M; Llobet, A; Poater, A; Duran, M; Sola, M; Jansat, S; Gomez, M and Parella, T; Stoeckli-Evans, H; Benet-Buchholz, J, Atropisomeric discrimination in new Ru(II) complexes containing the C(2)-Symmetric didentate chiral phenyl-1,2-bisoxazolinic ligand, CHEMISTRY-A EUROPEAN JOURNAL, 12, 2798 (2006).
    82. Plotner, J; Dreuw, A, Solid state fluorescence of Pigment Yellow 101 and derivatives: a conserved property of the individual molecules, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8, 1197 (2006).
    83. Kong, J; Brown, ST; Fusti-Molnar, L, Efficient computation of the exchange-correlation contribution in the density functional theory through multiresolution, JOURNAL OF CHEMICAL PHYSICS, 124, 1197 (2006).
    84. Koziol, L; Levchenko, SV; Krylov, AI, Beyond vinyl: Electronic structure of unsaturated propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl hydrocarbon, JOURNAL OF PHYSICAL CHEMISTRY A, 110, 2746 (2006).
    85. Itoh, K; Kitoh, K; Kishimoto, S, Concerted and stepwise mechanisms in the Diels-Alder and Michael reactions of furans with methyl 3-nitroacrylate - Experimental and theoretical studies, CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 84, 392 (2006).
    86. Sodt, A; Beran, GJO; Jung, YS; Austin, B; Head-Gordon, M, A fast implementation of perfect pairing and imperfect pairing using the resolution of the identity approximation, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2, 300 (2006).
    87. Dreuw, A, Electronic and structural properties of Ben-1On2- (n=3-6) MgBe2O42- and CuBe2O42-, CHEMICAL PHYSICS LETTERS, 419, 385 (2006).
    88. Freindorf, M; Shao, YH; Brown, ST; Kong, J; Furlani, TR, A combined density functional theory and molecular mechanics (QM/MM) study of FeCO vibrations in carbonmonoxy myoglobin, CHEMICAL PHYSICS LETTERS, 419, 563 (2006).
    89. Thanthiriwatte, KS; Gwaltney, SR, Excitation spectra of dibenzoborole containing pi-electron systems: Controlling the electronic spectra by changing the p(pi)-pi conjugation, JOURNAL OF PHYSICAL CHEMISTRY A, 110, 2434 (2006).
    90. Zhang, XH; Li, QS; Ingels, JB; Simmonett, AC; Wheeler, SE; Xie, YM; King, RB; Schaefer, HF; Cotton, FA, Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene, CHEMICAL COMMUNICATIONS, 110, 758 (2006).
    91. Ikuma, N; Tamura, R; Shimono, S; Uchida, Y; Masaki, K and Yamauchi, J; Aoki, Y; Nohira, H, Ferroelectric properties of paramagnetic, all-organic, chiral nitroxyl radical liquid crystals, ADVANCED MATERIALS, 18, 758 (2006).
    92. Jean, JM; Krueger, BP, Structural fluctuations and excitation transfer between adenine and 2-aminopurine in single-stranded deoxytrinucleotides, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 2899 (2006).
    93. Khaliullin, RZ; Head-Gordon, M; Bell, AT, Efficient evaluation of the error vector in the direct inversion in the iterative subspace scheme, CHEMICAL PHYSICS LETTERS, 418, 359 (2006).
    94. Brown, ST; Fusti-Molnar, L; Kong, J, Interpolation density values on a cartesian grid: Improving the efficiency of Lebedev based numerical integration in Kohn-Sham density functional algorithms, CHEMICAL PHYSICS LETTERS, 418, 490 (2006).
    95. Besley, NA; Blundy, AJ, Electronic excited states of Si(100) and organic molecules adsorbed on Si(100), JOURNAL OF PHYSICAL CHEMISTRY B, 110, 1701 (2006).
    96. Krylov, AI, Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals, ACCOUNTS OF CHEMICAL RESEARCH, 39, 83 (2006).
    97. You, ZQ; Hsu, CP; Fleming, GR, Triplet-triplet energy-transfer coupling: Theory and calculation, JOURNAL OF CHEMICAL PHYSICS, 124, 83 (2006).
    98. Stener, M; Di Tommaso, D; Fronzoni, G; Decleva, P; Powis, I, Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers, JOURNAL OF CHEMICAL PHYSICS, 124, 83 (2006).
    99. Slipchenko, LV; Krylov, AI, Efficient strategies for accurate calculations of electronic excitation and ionization energies: Theory and application to the dehydro-m-xylylene anion, JOURNAL OF PHYSICAL CHEMISTRY A, 110, 291 (2006).
    100. Keinan, S; Ratner, MA; Marks, TJ, Excited state enhancement of non-linear optical response in the push-pull imide and diimide chromophores, CHEMICAL PHYSICS LETTERS, 417, 293 (2006).
    101. Lochan, RC; Head-Gordon, M, Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8, 1357 (2006).
    102. Gill, PMW; Crittenden, DL; O'Neill, DP; Besley, NA, A family of intracules, a conjecture and the electron correlation problem, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8, 15 (2006).
    103. Jung, Y; Head-Gordon, M, A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8, 2831 (2006).
    104. Shao, Yihan; Molnar, Laszlo Fusti; Jung, Yousung; Kussmann, Joerg; Ochsenfeld, Christian; Brown, Shawn T.; Gilbert, Andrew T. B.; Slipchenko, Lyudmila V.; Levchenko, Sergey V.; O'Neill, Darragh P.; DiStasio, Jr., Robert A.; Lochan, Rohini C.; Wang, Tao; Beran, Gregory J. O.; Besley, Nicholas A.; Herbert, John M.; Lin, Ching Yeh; Van Voorhis, Troy; Chien, Siu Hung and Sodt, Alex; Steele, Ryan P.; Rassolov, Vitaly A.; Maslen, Paul E.; Korambath, Prakashan P.; Adamson, Ross D.; Austin, Brian; Baker, Jon; Byrd, Edward F. C.; Dachsel, Holger; Doerksen, Robert J.; Dreuw, Andreas; Dunietz, Barry D.; Dutoi, Anthony D.; Furlani, Thomas R.; Gwaltney, Steven R.; Heyden, Andreas and Hirata, So; Hsu, Chao-Ping; Kedziora, Gary; Khalliulin, Rustam Z.; Klunzinger, Phil; Lee, Aaron M.; Lee, Michael S.; Liang, WanZhen; Lotan, Itay; Nair, Nikhil; Peters, Baron; Proynov, Emil I.; Pieniazek, Piotr A.; Rhee, Young Min; Ritchie, Jim and Rosta, Edina; Sherrill, C. David; Simmonett, Andrew C. and Subotnik, Joseph E.; Woodcock, III, H. Lee; Zhang, Weimin and Bell, Alexis T.; Chakraborty, Arup K.; Chipman, Daniel M. and Keil, Frerich J.; Warshel, Arieh; Hehre, Warren J.; Schaefer, III, Henry F.; Kong, Jing; Krylov, Anna I.; Gill, Peter M. W.; Head-Gordon, Martin, Advances in methods and algorithms in a modern quantum chemistry program package, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8, 3172 (2006).
    105. Herbert, JM; Head-Gordon, M, Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8, 68 (2006).
    106. Liantonio, A; Picollo, A; Babini, E; Carbonara, G and Fracchiolla, G; Loiodice, F; Tortorella, V; Pusch, M and Camerino, DC, Activation and inhibition of kidney CLC-K chloride channels by fenamates, MOLECULAR PHARMACOLOGY, 69, 165 (2006).
    107. Kuhn, Norbert; Eichele, Klaus; Steimann, Manfred; Al-Sheikh, Ahmed; Doser, Bernd; Ochsenfeld, Christian, Hydrogen bonds with cyanide ions? The structures of 1,3-diisopropyl-4,5-dimethylimidazolium cyanide and 1-isopropyl-3,4,5-trimethylimidazolium cyanide, ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 632, 2268 (2006).
    2005 publications
    1. Chen, HC; Hsu, CP, Ab initio characterization of electron transfer coupling in photoinduced systems: Generalized Mulliken-Hush with configuration-interaction singles, JOURNAL OF PHYSICAL CHEMISTRY A, 109, 11989 (2005).
    2. Besley, NA; Titman, JJ; Wright, MD, Theoretical study of the C-13 NMR spectroscopy of single-walled carbon nanotubes, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127, 17948 (2005).
    3. Small, D; Rosokha, SV; Kochi, JK; Head-Gordon, M, Characterizing the dimerizations of phenalenyl radicals by ab initio calculations and spectroscopy: sigma-bond formation versus resonance pi-stabilization, JOURNAL OF PHYSICAL CHEMISTRY A, 109, 11261 (2005).
    4. Lee, SB; Lin, CY; Gill, PMW; Webster, RD, Transformation of alpha-tocopherol (vitamin E) and related chromanol model compounds into their phenoxonium ions by chemical oxidation with the nitrosonium cation, JOURNAL OF ORGANIC CHEMISTRY, 70, 10466 (2005).
    5. Cordes, DB; Nguyen, TM; Kwong, TJ; Suri, JT; Luibrand, RT; Singaram, B, Asymmetric reduction of ketones under mild conditions using NaBH4 and TarB-NO2: An efficient and unusual chiral acyloxyborohydride reducing system, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 70, 5289 (2005).
    6. Rogers, DM; Besley, NA; O'Shea, P; Hirst, JD, Modeling the absorption spectrum of tryptophan in proteins, JOURNAL OF PHYSICAL CHEMISTRY B, 109, 23061 (2005).
    7. Hutchison, GR; Ratner, MA; Marks, TJ, Intermolecular charge transfer between heterocyclic oligomers. Effects of heteroatom and molecular packing on hopping transport in organic semiconductors, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127, 16866 (2005).
    8. Krylov, AI, Triradicals, JOURNAL OF PHYSICAL CHEMISTRY A, 109, 10638 (2005).
    9. Liang, WZ; Zhao, Y; Head-Gordon, M, An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis, JOURNAL OF CHEMICAL PHYSICS, 123, 10638 (2005).
    10. Freeman, F; Shainyan, BA, Relative energies of conformations and sulfinyl oxygen-induced pentacoordination at silicon in 4-bromo- and 4,4-dibromo-4-silathiacyclohexane 1-oxide: A computational study, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 105, 313 (2005).
    11. Freeman, F; Fang, C; Hoang, DV; Trinh, KM, Density functional theory study of the relative energies and structures of the chair, twist, and boat conformations of stannacyclohexane, 1-methylstannacyclohexane, and 1,1-dimethylstannacyclohexane, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 105, 416 (2005).
    12. Otomo, Y; Nagase, Y; Nemoto, N, Synthesis and properties of novel poly(tetramethylsilnaphthylenesiloxane) derivatives, POLYMER, 46, 9714 (2005).
    13. Cunningham, ID; Woolfall, M, Deprotonation of calixarenes in acetonitrile, JOURNAL OF ORGANIC CHEMISTRY, 70, 9248 (2005).
    14. Lambrecht, DS; Doser, B; Ochsenfeld, C, Rigorous integral screening for electron correlation methods, JOURNAL OF CHEMICAL PHYSICS, 123, 9248 (2005).
    15. Lambrecht, DS; Ochsenfeld, C, Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals, JOURNAL OF CHEMICAL PHYSICS, 123, 9248 (2005).
    16. Urban, JJ, Computational study of stereoelectronic effects in fluorinated alkylamines, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 18, 1061 (2005).
    17. Dreuw, A; Head-Gordon, M, Single-reference ab initio methods for the calculation of excited states of large molecules, CHEMICAL REVIEWS, 105, 4009 (2005).
    18. Simmonett, AC; Gilbert, ATB; Gill, PMW, An optimal point-charge model for molecular electrostatic potentials, MOLECULAR PHYSICS, 103, 2789 (2005).
    19. Beran, GJO; Austin, B; Sodt, A; Head-Gordon, M, Unrestricted perfect pairing: The simplest wave-function-based model chemistry beyond mean field, JOURNAL OF PHYSICAL CHEMISTRY A, 109, 9183 (2005).
    20. Freeman, F; Entezam, B; Gomarooni, F; Welch, TS; Shainyan, BA, Computational study of conformations and of sulfinyl oxygen-induced pentacoordination at silicon in 4-chloro-4-silathiacyclohexane 1-oxide and 4,4-dichloro-4-silathiacyclohexane 1-oxide, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 690, 4103 (2005).
    21. Subotnik, JE; Dutoi, AD; Head-Gordon, M, Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates, JOURNAL OF CHEMICAL PHYSICS, 123, 4103 (2005).
    22. Lee, TJ; Mejia, CN; Beran, GJO; Head-Gordon, M, Search for stratospheric bromine reservoir species: Theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compounds, JOURNAL OF PHYSICAL CHEMISTRY A, 109, 8133 (2005).
    23. Wang, T; Krylov, AI, The effect of substituents on electronic states' ordering in meta-xylylene diradicals: Qualitative insights from quantitative studies, JOURNAL OF CHEMICAL PHYSICS, 123, 8133 (2005).
    24. Freindorf, M; Shao, YH; Furlani, TR; Kong, J, Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31+G{*}/AMBER potential, JOURNAL OF COMPUTATIONAL CHEMISTRY, 26, 1270 (2005).
    25. DiStasio, RA; Jung, YS; Head-Gordon, M, A resolution-of-the-identity implementation of the local triatomics-in-molecules model for second-order Moller-Plesset perturbation theory with application to alanine tetrapeptide conformational energies, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1, 862 (2005).
    26. Lochan, RC; Jung, Y; Head-Gordon, M, Scaled opposite spin second order Moller-Plesset theory with improved physical description of long-range dispersion interactions, JOURNAL OF PHYSICAL CHEMISTRY A, 109, 7598 (2005).
    27. Slipchenko, LV; Krylov, AI, Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations, JOURNAL OF CHEMICAL PHYSICS, 123, 7598 (2005).
    28. Lee, SK; Heo, S; Lee, JG; Kang, KT; Kumazawa, K; Nishida, K; Shimbo, Y; Takanishi, Y; Watanabe, J; Doi, T and Takahashi, T; Takezoe, H, Odd-even behavior of ferroelectricity and antiferroelectricity in two homologous series of bent-core mesogens, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127, 11085 (2005).
    29. Subotnik, JE; Head-Gordon, M, A local correlation model that yields intrinsically smooth potential-energy surfaces, JOURNAL OF CHEMICAL PHYSICS, 123, 11085 (2005).
    30. Graham, DC; Beran, GJO; Head-Gordon, M; Christian, G and Stranger, R; Yates, BF, Nitrogen activation via three-coordinate molybdenum complexes: Comparison of density functional theory performance with wave function based methods, JOURNAL OF PHYSICAL CHEMISTRY A, 109, 6762 (2005).
    31. Owen, DR; Whitby, RJ, Zirconocene-induced cocyclisation/elimination reactions of 2-heterosubstituted 1,6-dienes and 1,6-enynes, SYNTHESIS-STUTTGART, 33, 2061 (2005).
    32. Lee, SK; Basnet, DB; Hong, JSJ; Jung, WS; Choi, CY; Lee, HC; Sohng, JK; Ryu, KG; Kim, DJ; Ahn, JS; Kim, BS; Oh, HC; Sherman, DH; Yoon, YJ, Structural diversification of macrolactones by substrate-flexible cytochrome P450 monooxygenases, ADVANCED SYNTHESIS \& CATALYSIS, 347, 1369 (2005).
    33. Villamena, FA; Merle, JK; Hadad, CM; Zweier, JL, Superoxide radical anion adduct of 5,5-dimethyl-1-pyrroline N-oxide (DMPO). 2. The thermodynamics of decay and EPR spectral properties, JOURNAL OF PHYSICAL CHEMISTRY A, 109, 6089 (2005).
    34. Boatwright, A; Besley, NA; Curtis, S; Wright, RR; Stace, AJ, A systematic shift in the electronic spectra of substituted benzene molecules trapped in helium nanodroplets, JOURNAL OF CHEMICAL PHYSICS, 123, 6089 (2005).
    35. Lagunas, A; Mairata i Payeras, A; Jimeno, C; Pericas, MA, TEMPO-promoted Pauson-Khand reaction. Single-electron activation of cobalt-carbonyl bonds?, ORGANIC LETTERS, 7, 3033 (2005).
    36. Lofgren, SM; Mahling, PR; Togeas, JB, Acetic acid vapor: 1. Statistical/quantum mechanical models of the ideal vapor, JOURNAL OF PHYSICAL CHEMISTRY A, 109, 5430 (2005).
    37. Besley, NA, Computation of Husimi intracules, CHEMICAL PHYSICS LETTERS, 409, 63 (2005).
    38. Brown, ST; Kong, J, IncDFT: Improving the efficiency of density functional theory using some old tricks, CHEMICAL PHYSICS LETTERS, 408, 395 (2005).
    39. Herbert, JM; Head-Gordon, M, Calculation of electron detachment energies for water cluster anions: An appraisal of electronic structure methods, with application to (H2O)(20)over-bar and (H2O)(24)over-bar, JOURNAL OF PHYSICAL CHEMISTRY A, 109, 5217 (2005).
    40. Watson, TM; Hirst, JD, Theoretical studies of the amide I vibrational frequencies of {[}Leu]-enkephalin, MOLECULAR PHYSICS, 103, 1531 (2005).
    41. Van Mourik, T; Fruchtl, HA, The potential energy landscape of noradrenaline: An electronic structure study, MOLECULAR PHYSICS, 103, 1641 (2005).
    42. Bellm, SM; Davies, JA; Whiteside, PT; Guo, J; Powis, I and Reid, KL, An unusual pi({*}) shape resonance in the near-threshold photoionization of S-1 para-difluorobenzene, JOURNAL OF CHEMICAL PHYSICS, 122, 1641 (2005).
    43. Levchenko, SV; Wang, T; Krylov, AI, Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions, JOURNAL OF CHEMICAL PHYSICS, 122, 1641 (2005).
    44. Pacios, LF; Galvez, O; Gomez, PC, Variation of geometries and electron properties along proton transfer in strong hydrogen-bond complexes, JOURNAL OF CHEMICAL PHYSICS, 122, 1641 (2005).
    45. Chan, GKL; Van Voorhis, T, Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators, and applications to polyenes, JOURNAL OF CHEMICAL PHYSICS, 122, 1641 (2005).
    46. Schellenberg, J, Influence of the catalyst on monomer insertion in the syndiospecific copolymerization of styrene and para-methylstyrene, JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 43, 2061 (2005).
    47. Buda, C; Flores, A; Cundari, TR, De novo prediction of the ground state structure of transition metal complexes using semiempirical and ab initio quantum mechanics. Coordination isomerism, JOURNAL OF COORDINATION CHEMISTRY, 58, 575 (2005).
    48. Friesner, RA, Ab initio quantum chemistry: Methodology and applications, PROCEEDINGS OF THE NATIONAL ACADEMY OF AMERICA, 102, 6648 (2005).
    49. Jung, Y; Sodt, A; Gill, PMW; Head-Gordon, M, Auxiliary basis expansions for large-scale electronic structure calculations, PROCEEDINGS OF THE NATIONAL ACADEMY OF AMERICA, 102, 6692 (2005).
    50. Bera, PP; Schaefer, HF, (G-H)(center dot)-C and G-(C-H)(center dot) radicals derived from the guanine-cytosine base pair cause DNA subunit lesions, PROCEEDINGS OF THE NATIONAL ACADEMY OF AMERICA, 102, 6698 (2005).
    51. Robinson, RE; Holovics, TC; Deplazes, SF; Powell, DR and Lushington, GH; Thompson, WH; Barybin, MV, Five possible isocyanoazulenes and electron-rich complexes thereof: A quantitative organometallic approach for probing electronic inhomogeneity of the azulenic framework, ORGANOMETALLICS, 24, 2386 (2005).
    52. Besley, NA, Theoretical study of the electronic spectroscopy of CO adsorbed on Pt(111), JOURNAL OF CHEMICAL PHYSICS, 122, 2386 (2005).
    53. Cerda-Garcia-Rojas, CM; Coronel, AD; de Lampasona, MEP and Catalan, CAN; Joseph-Nathan, P, Absolute configuration of lippifoliane and africanane derivatives, JOURNAL OF NATURAL PRODUCTS, 68, 659 (2005).
    54. Trindle, C; Yumak, A, Tetrahedral sulfur-based dianions stable in the gas phase: Application of the Cederbaum-Dreuw design principles, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1, 433 (2005).
    55. Fratiloiu, S; Grozema, FC; Siebbeles, LDA, Optical properties and delocalization of excess negative charges on oligo(phenylenevinylene)s: A quantum chemical study, JOURNAL OF PHYSICAL CHEMISTRY B, 109, 5644 (2005).
    56. Wu, DG; Malec, AD; Head-Gordon, M; Majda, M, Viscosity of the aqueous liquid/vapor interfacial region: 2D electrochemical measurements with a piperidine nitroxy radical probe, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127, 4490 (2005).
    57. Urquhart, SG; Gillies, R, Rydberg-Valence mixing in the carbon 1s near-edge X-ray absorption fine structure spectra of gaseous alkanes, JOURNAL OF PHYSICAL CHEMISTRY A, 109, 2151 (2005).
    58. Hutchison, GR; Ratner, MA; Marks, TJ, Electronic structure and band gaps in cationic heterocyclic oligomers. Multidimensional analysis of the interplay of heteroatoms, substituents, molecular length, and charge on redox and transparency characteristics, JOURNAL OF PHYSICAL CHEMISTRY B, 109, 3126 (2005).
    59. O'Neill, DP; Gill, PMW, Benchmark correlation energies for small molecules, MOLECULAR PHYSICS, 103, 763 (2005).
    60. Maslen, PE, A functional approach to geometry optimization of complex systems, MOLECULAR PHYSICS, 103, 841 (2005).
    61. Kaminski, GA, Pseudospectral local second-order Moller-Plesset methods for computation of hydrogen bonding energies of molecular pairs, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1, 248 (2005).
    62. Wilking, JN; Hsieh, B; Arbuckle-Keil, GA, Chlorine precursor route to poly(2-phenoxy p-phenylene vinylene): synthesis and characterization, SYNTHETIC METALS, 149, 63 (2005).
    63. Hutchison, GR; Ratner, MA; Marks, TJ, Hopping transport in conductive heterocyclic oligomers: Reorganization energies and substituent effects, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127, 2339 (2005).
    64. Medina-Franco, JL; Lopez-Vallejo, F; Rodriguez-Morales, S and Castillo, R; Chamorro, G; Tamariz, J, Molecular docking of the highly hypolipidemic agent alpha-asarone with the catalytic portion of HMG-CoA reductase, BIOORGANIC \& MEDICINAL CHEMISTRY LETTERS, 15, 989 (2005).
    65. Fusti-Molnar, L; Kong, J, Fast and accurate Coulomb calculation with Gaussian functions, JOURNAL OF CHEMICAL PHYSICS, 122, 989 (2005).
    66. Harman, WD; Trindle, C, Charge donation to and dearomatization of benzene attending complexation: DFT estimates of binding energies of tpMXO(L) with benzene, for tp = hydridotris(pyrazolyl) borate, MXO = MoNO, ReCO, and WNO, and l = ammonia, n-methylimidazole, pyridine, phosphine, methyl isocyanide, and carbon monoxide, JOURNAL OF COMPUTATIONAL CHEMISTRY, 26, 194 (2005).
    67. Subotnik, JE; Head-Gordon, M, A localized basis that allows fast and accurate second-order Moller-Plesset calculations, JOURNAL OF CHEMICAL PHYSICS, 122, 194 (2005).
    68. Lin, BC; Cheng, CP; You, ZQ; Hsu, CP, Charge transport properties of tris(8-hydroxyquinolinato)aluminum(III): Why it is an electron transporter, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127, 66 (2005).
    69. Fokkens, M; Jasper, C; Schrader, T; Koziol, F; Ochsenfeld, C; Polkowska, J; Lobert, M; Kahlert, B; Klarner, FG, Selective complexation of N-alkylpyridinium salts: Binding of NAD(+) in water, CHEMISTRY-A EUROPEAN JOURNAL, 11, 477 (2005).
    70. Freeman, F; Asgari, N; Entezam, B; Gomarooni, F; Mac, J and Nguyen, MH; Nguyen, NNT; Nguyen, TP; Pham, NB; Sultana, P; Welch, TS; Shainyan, BA, Computational study of sulfoxides of thiacyclohexane, 4-silathiacyclohexane, 4-fluoro-4-silathiacyclohexane, and 4,4-difluoro-4-silathiacyclohexane: Relative energies of conformations and sulfinyl oxygen stabilized pentacoordinate silicon in boat and twist structures, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 101, 40 (2005).
    71. Mathad, RI; Gessier, F; Seebach, D; Jaun, B, The effect of backbone-heteroatom substitution on the folding of peptides a single fluorine substituent prevents a beta-heptapeptide from folding into a 3(14)-helix (NMR analysis), HELVETICA CHIMICA ACTA, 88, 266 (2005).
    72. Weisman, JL; Mattioda, A; Lee, TJ; Hudgins, DM; Allamandola, LJ; Bauschlicher, CW; Head-Gordon, M, Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7, 109 (2005).
    73. Gomez, PC; Pacios, LF, Environmental effects on proton transfer in a strong hydrogen bond dimer: The 4-methyl-imidazole-aspartate case, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7, 15 (2005).
    74. Herbert, JM; Head-Gordon, M, Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7, 3269 (2005).
    75. Slupe, A; Williams, B; Larson, C; Lee, LM; Primbs, T and Bruesch, AJ; Bjorklund, C; Warner, DL; Peloquin, J; Shadle, SE; Gambliel, HA; Cusack, BJ; Olson, RD; Charlier, HA, Reduction of 13-deoxydoxorubicin and daunorubicinol anthraquinones by human carbonyl reductase, CARDIOVASCULAR TOXICOLOGY, 5, 365 (2005).
    76. Tamine, J, Kinetic and thermodynamic factors in the regioselectivity of alpha-carboallyloxymethyl radical cyclizations. A computational study, NEW JOURNAL OF CHEMISTRY, 29, 962 (2005).
    77. Mercero, JM; Matxain, JM; Lopez, X; York, DM; Largo, A and Eriksson, LA; Ugalde, JM, Theoretical methods that help understanding the structure and reactivity of gas phase ions, INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 240, 37 (2005).
    78. Freeman, F; Cha, C; Fang, C; Huang, AC; Hwang, JH; Louie, PL; Shainyan, BA, Relative energies, stereoelectronic interactions and conformational interconversions in silathiacyclohexanes, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 18, 35 (2005).
    79. Maslen, PE, Geometry optimization of molecular clusters and complexes using scaled internal coordinates, JOURNAL OF CHEMICAL PHYSICS, 122, 35 (2005).
    80. Maslen, PE; Dutoi, AD; Lee, MS; Shao, YH; Head-Gordon, M, Accurate local approximations to the triples correlation energy: formulation, implementation and tests of 5th-order scaling models, MOLECULAR PHYSICS, 103, 425 (2005).
    2004 publications
    1. Fratiloiu, S; Candeias, LP; Grozema, FC; Wildeman, J and Siebbeles, LDA, VIS/NIR absorption spectra of positively charged oligo(phenylenevinylene)s and comparison with time-dependent density functional theory calculations, JOURNAL OF PHYSICAL CHEMISTRY B, 108, 19967 (2004).
    2. Herbert, JM; Head-Gordon, M, Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories, JOURNAL OF CHEMICAL PHYSICS, 121, 11542 (2004).
    3. Besley, NA, Ab initio modeling of amide vibrational bands in solution, JOURNAL OF PHYSICAL CHEMISTRY A, 108, 10794 (2004).
    4. Stott, TL; Wolf, MO, Spectroscopic study of phosphine-substituted oligothiophenes, JOURNAL OF PHYSICAL CHEMISTRY B, 108, 18815 (2004).
    5. Dreuw, A; Worth, GA; Cederbaum, LS; Head-Gordon, M, Ultrafast photoinitiated long-range electron transfer in cyclophane-bridged zincporphyrin-quinone complexes via conical intersections, JOURNAL OF PHYSICAL CHEMISTRY B, 108, 19049 (2004).
    6. Wong, KL; Lin, X; Kwon, KY; Pawin, G; Rao, BV; Liu, A and Bartels, L; Stolbov, S; Rahman, TS, Halogen-substituted thiophenol molecules on Cu(111), LANGMUIR, 20, 10928 (2004).
    7. Freeman, F; Fang, C; Shainyan, BA, Relative energies, stereoelectronic interactions, and conformational interconversion in silacycloalkanes, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 100, 720 (2004).
    8. Anthamatten, M; Letts, SA; Day, K; Cook, RC; Gies, AP and Hamilton, TP; Nonidez, WK, Solid-state amidization and imidization reactions in vapor-deposited poly(amic acid), JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 42, 5999 (2004).
    9. Lee, SK; Basnet, DB; Choi, CY; Sohng, JK; Ahn, JS; Yoon, YJ, The role of erythromycin C-12 hydroxylase, EryK, as a substitute for PikC hydroxylase in pikromycin biosynthesis, BIOORGANIC CHEMISTRY, 32, 549 (2004).
    10. Jung, YS; Lochan, RC; Dutoi, AD; Head-Gordon, M, Scaled opposite-spin second order Moller-Plesset correlation energy: An economical electronic structure method, JOURNAL OF CHEMICAL PHYSICS, 121, 9793 (2004).
    11. Sinnokrot, MO; Sherrill, CD, Highly accurate coupled cluster potential energy curves for the benzene dimer: Sandwich, T-shaped, and parallel-displaced configurations, JOURNAL OF PHYSICAL CHEMISTRY A, 108, 10200 (2004).
    12. Dutoi, AD; Jung, YS; Head-Gordon, M, An orbital-based definition of radical and multiradical character, JOURNAL OF PHYSICAL CHEMISTRY A, 108, 10270 (2004).
    13. Subotnik, JE; Shao, YH; Liang, WZ; Head-Gordon, M, An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: Applications to localized occupied orbitals, JOURNAL OF CHEMICAL PHYSICS, 121, 9220 (2004).
    14. Verdaguer, X; Lledo, A; Lopez-Mosquera, C; Maestro, MA and Pericas, MA; Riera, A, PuPHOS: A synthetically useful chiral bidentate ligand for the intermolecular Pauson-Khand reaction, JOURNAL OF ORGANIC CHEMISTRY, 69, 8053 (2004).
    15. Levandier, DJ; Chiu, YH; Dressler, RA; Sun, LP; Schatz, GC, Hyperthermal reactions of O+(S-4(3/2)) with CD4 and CH4: Theory and experiment, JOURNAL OF PHYSICAL CHEMISTRY A, 108, 9794 (2004).
    16. Morales-Rios, MS; Santos-Sanchez, NF; Perez-Rojas, NA and Joseph-Nathan, P, Conformational insights into furo- and thieno{[}2,3-b]indolines derived from coupling constants and molecular modeling, MAGNETIC RESONANCE IN CHEMISTRY, 42, 973 (2004).
    17. Small, D; Zaitsev, V; Jung, YS; Rosokha, SV; Head-Gordon, M; Kochi, JK, Lntermolecular,pi-to-pi bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerizations, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126, 13850 (2004).
    18. Besley, NA; Oakley, MT; Cowan, AJ; Hirst, JD, A sequential molecular mechanics/quantum mechanics study of the electronic spectre of amides, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126, 13502 (2004).
    19. Guo, DW; Sijbesma, RP; Zuilhof, H, pi-stacked quadruply hydrogen-bonded dimers: pi-stacking influences H-bonding, ORGANIC LETTERS, 6, 3667 (2004).
    20. Mills, NS; Levy, A; Plummer, BF, Antiaromaticity in fluorenylidene dications. Experimental and theoretical evidence for the relationship between the HOMO/LUMO gap and antiaromaticity, JOURNAL OF ORGANIC CHEMISTRY, 69, 6623 (2004).
    21. Torres-Valencia, JM; Melendez-Rodriguez, M; Alvarez-Garcia, R and Cerda-Garcia-Rojas, CM; Joseph-Nathan, P, Spectral assignments and reference data - DFT and NMR parameterized confirmation of valeranone, MAGNETIC RESONANCE IN CHEMISTRY, 42, 898 (2004).
    22. Kishore, K; Tetala, R; Whitby, RJ; Light, ME; Hurtshouse, MB, Palladium-catalysed three component synthesis of alpha,beta-unsaturated amidines and imidates, TETRAHEDRON LETTERS, 45, 6991 (2004).
    23. Peters, B; Bell, AT; Chakraborty, A, Rate constants from the reaction path Hamiltonian. I. Reactive flux simulations for dynamically correct rates, JOURNAL OF CHEMICAL PHYSICS, 121, 4453 (2004).
    24. Peters, B; Bell, AT; Chakraborty, A, Rate constants from the reaction path Hamiltonian. II. Nonseparable semiclassical transition state theory, JOURNAL OF CHEMICAL PHYSICS, 121, 4461 (2004).
    25. Munsch, TE; Slipchenko, LV; Krylov, AI; Wenthold, PG, Reactivity and structure of the 5-dehydro-m-xylylene anion, JOURNAL OF ORGANIC CHEMISTRY, 69, 5735 (2004).
    26. Cristian, AMC; Shao, Y; Krylov, AI, Bonding patterns in benzene triradicals from structural, spectroscopic, and thermochemical perspectives, JOURNAL OF PHYSICAL CHEMISTRY A, 108, 6581 (2004).
    27. Yamamoto, Y; Arakawa, T; Itoh, K, Synthesis of naphthoquinone-fused cyclobutadiene ruthenium complexes, ORGANOMETALLICS, 23, 3610 (2004).
    28. Dunietz, BD; Markovic, NM; Ross, PN; Head-Gordon, M, Initiation of electro-oxidation of CO on Pt based electrodes at full coverage conditions simulated by ab initio electronic structure calculations, JOURNAL OF PHYSICAL CHEMISTRY B, 108, 9888 (2004).
    29. Keinan, S; Ratner, MA; Marks, TJ, Molecular zippers - designing a supramolecular system, CHEMICAL PHYSICS LETTERS, 392, 291 (2004).
    30. Melville, JL; Hirst, JD, On the stability of CoMFA models, JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 44, 1294 (2004).
    31. Gribakin, GF; Gill, PMW, The role of vibrational doorway states in positron annihilation with large molecules, INTERACTIONS WITH MATERIALS AND ATOMS, 221, 30 (2004).
    32. Beran, GJO; Head-Gordon, M, Extracting dominant pair correlations from many-body wave functions, JOURNAL OF CHEMICAL PHYSICS, 121, 78 (2004).
    33. Wong, K; Kwon, KY; Rao, BV; Liu, AW; Bartels, L, Effect of halo substitution on the geometry of arenethiol films on Cu(111), JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126, 7762 (2004).
    34. Matsunaga, S; Kinoshita, T; Okada, S; Harada, S; Shibasaki, M, Catalytic asymmetric 1,4-addition reactions using alpha,beta-unsaturated N-acylpyrroles as highly reactive monodentate alpha,beta-unsaturated ester surrogates, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126, 7559 (2004).
    35. Schuurman, MS; Muir, SR; Allen, WD; Schaefer, HF, Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and {[}H,N,C,O] isomers, JOURNAL OF CHEMICAL PHYSICS, 120, 11586 (2004).
    36. Greene, ME; Guisinger, NP; Basu, R; Baluch, AS; Hersam, MC, Nitroxyl free radical binding to Si(100): a combined scanning tunneling microscopy and computational modeling study, SURFACE SCIENCE, 559, 16 (2004).
    37. Liang, WZ; Head-Gordon, M, An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations, JOURNAL OF CHEMICAL PHYSICS, 120, 10379 (2004).
    38. Rassolov, VA; Xu, F; Garashchuk, S, Geminal model chemistry II. Perturbative corrections, JOURNAL OF CHEMICAL PHYSICS, 120, 10385 (2004).
    39. Keane, JM; Chordia, MD; Mocella, CJ; Sabat, M; Trindle, CO; Harman, WD, Transition metal-stabilized arenium cations: Protonation of arenes dihapto-coordinated to pi-basic metal fragments, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126, 6806 (2004).
    40. Ugalde, JM; Dunietz, B; Dreuw, A; Head-Gordon, M; Boyd, RJ, The spin dependence of the spatial size of Fe(II) and of the structure of Fe(Il)-porphyrins, JOURNAL OF PHYSICAL CHEMISTRY A, 108, 4653 (2004).
    41. Rao, BV; Kwon, KY; Zhang, J; Liu, AW; Bartels, L, Low-temperature mobility and structure formation of a prochiral aromatic thiol (2,5-dichlorothiophenol) on Cu(111), LANGMUIR, 20, 4406 (2004).
    42. Watson, TM; Hirst, JD, Vibrational analysis of capped {[}Leu]enkephalin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6, 2580 (2004).
    43. You, ZQ; Shao, YH; Hsu, CP, Calculating electron transfer couplings by the spin-flip approach: energy splitting and dynamical correlation effects, CHEMICAL PHYSICS LETTERS, 390, 116 (2004).
    44. Besley, NA, Calculation of the electronic spectra of molecules in solution and on surfaces, CHEMICAL PHYSICS LETTERS, 390, 124 (2004).
    45. Chang, R; Barile, PA; Maslen, PE, Technique for incorporating the density functional Hessian into the geometry optimization of biomolecules, solvated molecules, and large floppy molecules, JOURNAL OF CHEMICAL PHYSICS, 120, 8379 (2004).
    46. Peters, B; Heyden, A; Bell, AT; Chakraborty, A, A growing string method for determining transition states: Comparison to the nudged elastic band and string methods, JOURNAL OF CHEMICAL PHYSICS, 120, 7877 (2004).
    47. Gilbert, ATB; Gill, PMW; Taylor, SW, Extracting atoms from molecular electron densities via integral equations, JOURNAL OF CHEMICAL PHYSICS, 120, 7887 (2004).
    48. Gilbert, ATB; Hirst, JD, Charge-transfer transitions in protein circular dichroism spectra, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 675, 53 (2004).
    49. Besley, NA; Gill, PMW, Atomic and molecular intracules for excited states, JOURNAL OF CHEMICAL PHYSICS, 120, 7290 (2004).
    50. Baker, J; Fusti-Molnar, L; Pulay, P, Parallel density functional theory energies using the Fourier transform Coulomb method, JOURNAL OF PHYSICAL CHEMISTRY A, 108, 3040 (2004).
    51. Liang, WZ; Head-Gordon, M, Approaching the basis set limit in density functional theory calculations using dual basis sets without diagonalization, JOURNAL OF PHYSICAL CHEMISTRY A, 108, 3206 (2004).
    52. Liang, WZ; Bell, AT; Head-Gordon, M; Chakraborty, AK, Density functional theory investigations of the direct oxidation of methane on an Fe-exchanged zeolite, JOURNAL OF PHYSICAL CHEMISTRY B, 108, 4362 (2004).
    53. Ding, F; Valahovic, MT; Keane, JM; Anstey, MR; Sabat, M and Trindle, CO; Harman, WD, Diastereo- and enantioselective dearomatization of rhenium-bound naphthalenes, JOURNAL OF ORGANIC CHEMISTRY, 69, 2257 (2004).
    54. Ritchie, JP, Some predicted relationships and properties for the charge distribution in crambin, CHEMICAL PHYSICS LETTERS, 387, 243 (2004).
    55. Dreuw, A; Head-Gordon, M, Failure of time-dependent density functional theory for long-range charge-transfer excited states: The zincbacteriochlorin-bacterlochlorin and bacteriochlorophyll-spheroidene complexes, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126, 4007 (2004).
    56. Zhou, ZY; Steigerwald, M; Hybertsen, M; Brus, L; Friesner, RA, Electronic structure of tubular aromatic molecules derived from the metallic (5,5) armchair single wall carbon nanotube, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126, 3597 (2004).
    57. Hawthorne, MF; Zink, JI; Skelton, JM; Bayer, MJ; Liu, C and Livshits, E; Baer, R; Neuhauser, D, Electrical or photocontrol of the rotary motion of a metallacarborane, SCIENCE, 303, 1849 (2004).
    58. Stierle, DB; Stierle, AA; Hobbs, JD; Stokken, J; Clardy, J, Berkeleydione and berkeleytrione, new bioactive metabolites from an acid mine organism, ORGANIC LETTERS, 6, 1049 (2004).
    59. Jung, YS; Heine, T; Schleyer, PV; Head-Gordon, M, Aromaticity of four-membered-ring 6 pi-electron systems: N2S2 and Li2C4H4, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126, 3132 (2004).
    60. Nordvik, T; Mieusset, JL; Brinker, UH, Regioselective formation of alkylidenecyclopropanes from 2-substituted cyclobutylidenes generated from geminal dibromocyclobutanes and methyllithium, ORGANIC LETTERS, 6, 715 (2004).
    61. MacBeth, CE; Gupta, R; Mitchell-Koch, KR; Young, VG and Lushington, GH; Thompson, WH; Hendrich, MP; Borovik, AS, Utilization of hydrogen bonds to stabilize M-O(H) units: Synthesis and properties of monomeric iron and manganese complexes with terminal oxo and hydroxo Ligands, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126, 2556 (2004).
    62. Wilking, JN; Manning, CJ; Arbuckle-Keil, GA, Characterization of an optoelectronic polymer, poly(2-phenoxy p-phenylene vinylene), and its precursor polymer by dynamic infrared spectroscopy, APPLIED SPECTROSCOPY, 58, 304 (2004).
    63. Liang, WZ; Baer, R; Saravanan, C; Shao, YH; Bell, AT and Head-Gordon, M, Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials, JOURNAL OF COMPUTATIONAL PHYSICS, 194, 575 (2004).
    64. Sando, GM; Spears, KG, Density functional theory studies of the Co(Cp)(2)vertical bar V(CO)(6) radical-pair system, JOURNAL OF PHYSICAL CHEMISTRY A, 108, 1290 (2004).
    65. Dixon, S; Fillery, SM; Kasatkin, A; Norton, D; Thomas, E and Whitby, RJ, Ring expansion of 5-to 6-member zirconacycles by carbenoid insertion, TETRAHEDRON, 60, 1401 (2004).
    66. Cerda-Garcia-Rojas, CM; Bucio, MA; Roman, LU; Hernandez, JD and Joseph-Nathan, P, Preparation of moreliane-derived volatile sesquiterpenes, JOURNAL OF NATURAL PRODUCTS, 67, 189 (2004).
    67. Tabb, MM; Kholodovych, V; Grun, F; Zhou, CC; Welsh, WJ and Blumberg, B, Highly chlorinated PCBs inhibit the human xenobiotic response mediated by the steroid and xenobiotic receptor (SXR), ENVIRONMENTAL HEALTH PERSPECTIVES, 112, 163 (2004).
    68. Watson, TM; Hirst, JD, Calculating vibrational frequencies of amides: From formamide to concanavalin A, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6, 998 (2004).
    69. Lin, CY; George, MW; Gill, PMW, EDF2: A density functional for predicting molecular vibrational frequencies, AUSTRALIAN JOURNAL OF CHEMISTRY, 57, 365 (2004).
    70. Ochsenfeld, C; Kussmann, J; Koziol, F, Ab initio NMR spectra for molecular systems with a thousand and more atoms: A linear scaling method, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 43, 4485 (2004).
    71. Slipchenko, LV; Munsch, TE; Wenthold, PG; Krylov, AI, 5-Dehydro-1,3-quinodimethane: A hydrocarbon with an open-shell doublet ground state, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 43, 742 (2004).
    72. Yamamoto, Y; Kinpara, K; Saigoku, T; Nishiyama, H; Itoh, K, Synthesis of benzo-fused lactams and lactones via Ru(II)-catalyzed cycloaddition of amide- and ester-tethered alpha,omega-diynes with terminal alkynes: electronic directing effect of internal conjugated carbonyl group, ORGANIC \& BIOMOLECULAR CHEMISTRY, 2, 40 (2004).
    73. Levchenko, SV; Krylov, AI, Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene, JOURNAL OF CHEMICAL PHYSICS, 120, 175 (2004).
    2003 publications
    1. Zhou, ZY; Friesner, RA; Brus, L, Electronic structure of 1 to 2 nm diameter silicon core/shell nanocrystals: Surface chemistry, optical spectra, charge transfer, and doping, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125, 15599 (2003).
    2. Rao, BV; Kwon, KY; Liu, AW; Bartels, L, 2,5-dichlorothiophenol on Cu-(111): Initial adsorption site and scanning tunnel microscope-based abstraction of hydrogen at high intramolecular selectivity, JOURNAL OF CHEMICAL PHYSICS, 119, 10879 (2003).
    3. Jung, YS; Shao, YH; Gordon, MS; Doren, DJ; Head-Gordon, M, Are both symmetric and buckled dimers on Si-(100) minima? Density functional and multireference perturbation theory calculations, JOURNAL OF CHEMICAL PHYSICS, 119, 10917 (2003).
    4. Dunietz, BD; Head-Gordon, M, Manifestations of symmetry breaking in self-consistent field electronic structure calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 107, 9160 (2003).
    5. Brumaghim, JL; Li, Y; Henle, E; Linn, S, Effects of hydrogen peroxide upon nicotinamide nucleotide metabolism in Escherichia coli - Changes in enzyme levels and nicotinamide nucleotide pools and studies of the oxidation of NAD(P)H by Fe(III), JOURNAL OF BIOLOGICAL CHEMISTRY, 278, 42495 (2003).
    6. Head-Gordon, M, Reply to comment on `characterizing unpaired electrons from the one-particle density matrix', CHEMICAL PHYSICS LETTERS, 380, 488 (2003).
    7. Peterson, KA; Li, YM; Francisco, JS; Zou, P; Webster, CE and Perez, LM; Hall, MB; North, SW, The role of triplet states in the long wavelength absorption region of bromine nitrate, JOURNAL OF CHEMICAL PHYSICS, 119, 7864 (2003).
    8. Yamamoto, Y; Arakawa, T; Ogawa, R; Itoh, K, Ruthenium(II)-catalyzed selective intramolecular {[}2+2+2] alkyne cyclotrimerizations, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125, 12143 (2003).
    9. Apra, E; Bylaska, EJ; Dean, DJ; Fortunelli, A; Gao, F and Krstic, PS; Wells, JC; Windus, TL, NWChem for materials science, COMPUTATIONAL MATERIALS SCIENCE, 28, 209 (2003).
    10. Jung, YS; Head-Gordon, M, Controlling the extent of diradical character by utilizing neighboring group interactions, JOURNAL OF PHYSICAL CHEMISTRY A, 107, 7475 (2003).
    11. Fragoso-Serrano, M; Guillen-Jaramillo, G; Pereda-Miranda, R and Cerda-Garcia-Rojas, CM, Conformational analysis of sulfur-containing 6-deoxy-L-hexose derivatives by molecular modeling and NMR spectroscopy. A theoretical study and experimental evidence of intramolecular nonbonded interactions between sulfur and oxygen, JOURNAL OF ORGANIC CHEMISTRY, 68, 7167 (2003).
    12. Sari, L; McCarthy, MC; Schaefer, HF; Thaddeus, P, Mono- and dibridged isomers of Si2H3 and Si2H4: the true ground state global minima. Theory and experiment concert, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125, 11409 (2003).
    13. Saravanan, C; Dunietz, BD; Markovic, NM; Somorjai, GA; Ross, PN; Head-Gordon, M, Electro-oxidation of CO on Pt-based electrodes simulated by electronic structure calculations, JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 554, 459 (2003).
    14. Watson, TM; Hirst, JD, Influence of electrostatic environment on the vibrational frequencies of proteins, JOURNAL OF PHYSICAL CHEMISTRY A, 107, 6843 (2003).
    15. Keinan, S; Zojer, E; Bredas, JL; Ratner, MA; Marks, TJ, Twisted pi-system electro-optic chromophores. A CIS vs. MRD-CI theoretical investigation, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 633, 227 (2003).
    16. Liang, WZ; Saravanan, C; Shao, YH; Baer, R; Bell, AT and Head-Gordon, M, Improved Fermi operator expansion methods for fast electronic structure calculations, JOURNAL OF CHEMICAL PHYSICS, 119, 4117 (2003).
    17. Trindle, C; Crum, P; Douglass, K, G2(MP2) characterization of conformational preferences in 2-substituted ethanols (XCH2CH2OH) and related systems, JOURNAL OF PHYSICAL CHEMISTRY A, 107, 6236 (2003).
    18. Cody, J; Dennisson, J; Gilmore, J; VanDerveer, DG; Henary, MM; Gabrielli, A; Sherrill, CD; Zhang, YY; Pan, CP and Burda, C; Fahrni, CJ, X-ray structures, photophysical characterization, and computational analysis of geometrically constrained copper(I)-phenanthroline complexes, INORGANIC CHEMISTRY, 42, 4918 (2003).
    19. Vaswani, HM; Hsu, CP; Head-Gordon, M; Fleming, GR, Quantum chemical evidence for an intramolecular charge-transfer state in the carotenoid peridinin of peridinin-chlorophyll-protein, JOURNAL OF PHYSICAL CHEMISTRY B, 107, 7940 (2003).
    20. Dreuw, A; Fleming, GR; Head-Gordon, M, Charge-transfer state as a possible signature of a zeaxanthin-chlorophyll dimer in the non-photochemical quenching process in green plants, JOURNAL OF PHYSICAL CHEMISTRY B, 107, 6500 (2003).
    21. Oka, N; Wada, T; Saigo, K, An oxazaphospholidine approach for the stereocontrolled synthesis of oligonucleoside phosphorothioates, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125, 8307 (2003).
    22. Siri, O; Tabard, A; Pullumbi, P; Guilard, R, Iron complexes acting as nitric oxide carriers, INORGANICA CHIMICA ACTA, 350, 633 (2003).
    23. Cristian, AMC; Krylov, AI, Electronic structure of the pi-bonded Al-C2H4 complex: Characterization of the ground and low-lying excited states, JOURNAL OF CHEMICAL PHYSICS, 118, 10912 (2003).
    24. Dunietz, BD; Dreuw, A; Head-Gordon, M, Initial steps of the photodissociation of the CO ligated heme group, JOURNAL OF PHYSICAL CHEMISTRY B, 107, 5623 (2003).
    25. Tonokura, K; Koshi, M, Cavity ring-down spectroscopy of the benzyl radical, JOURNAL OF PHYSICAL CHEMISTRY A, 107, 4457 (2003).
    26. Khlobystov, AN; Brett, MT; Blake, AJ; Champness, NR; Gill, PMW; O'Neill, DP; Teat, SJ; Wilson, C; Schroder, M, Stereoselective association of binuclear metallacycles in coordination polymers, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125, 6753 (2003).
    27. Peters, B; Liang, WZ; Bell, AT; Chakraborty, A, Biasing a transition state search to locate multiple reaction pathways, JOURNAL OF CHEMICAL PHYSICS, 118, 9533 (2003).
    28. Slipchenko, LV; Krylov, AI, Electronic structure of the 1,3,5-tridehydrobenzene triradical in its ground and excited states, JOURNAL OF CHEMICAL PHYSICS, 118, 9614 (2003).
    29. Gill, PMW; O'Neill, DP; Besley, NA, Two-electron distribution functions and intracules, THEORETICAL CHEMISTRY ACCOUNTS, 109, 241 (2003).
    30. Halasinski, TM; Weisman, JL; Ruiterkamp, R; Lee, TJ; Salama, F; Head-Gordon, M, Electronic absorption spectra of neutral perylene (C20H12), terrylene (C30H16), and quaterrylene (C40H20) and their positive and negative ions: Ne matrix-isolation spectroscopy and time-dependent density functional theory calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 107, 3660 (2003).
    31. Carlier, PR, Configurational stability of chiral lithiated cyclopropylnitriles: A density functional study, CHIRALITY, 15, 340 (2003).
    32. Topper, RQ; Chung, K; Boelke, CM; Louie, D; Kang, JS and Hannan, R; Kiang, T; Chan, LH, Computational structural determination and energy landscape analysis of the hepatic carcinogen 2-(acetylamino)fluorene, THEORETICAL CHEMISTRY ACCOUNTS, 109, 233 (2003).
    33. Kenny, JP; Allen, WD; Schaefer, HF, Complete basis set limit studies of conventional and R12 correlation methods: The silicon dicarbide (SiC(2)) barrier to linearity, JOURNAL OF CHEMICAL PHYSICS, 118, 7353 (2003).
    34. Trindle, C; Sacks, G; Harman, WD, Computational modeling of complexes of penta-ammine osmium (II) with aromatic ligands, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 92, 457 (2003).
    35. Holliday, BJ; Arnold, FP; Mirkin, CA, The weak-link approach: Quantum chemical studies of the key binuclear synthetic intermediates, JOURNAL OF PHYSICAL CHEMISTRY A, 107, 2737 (2003).
    36. Slipchenko, LV; Krylov, AI, Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies, JOURNAL OF CHEMICAL PHYSICS, 118, 6874 (2003).
    37. Jung, YS; Head-Gordon, M, How diradicaloid is a stable diradical?, CHEMPHYSCHEM, 4, 522 (2003).
    38. Weisman, JL; Lee, TJ; Salama, F; Head-Gordon, M, Time-dependent density functional theory calculations of large compact polycyclic aromatic hydrocarbon cations: Implications for the diffuse interstellar bands, ASTROPHYSICAL JOURNAL, 587, 256 (2003).
    39. Shao, Y; Saravanan, C; Head-Gordon, M; White, CA, Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations, JOURNAL OF CHEMICAL PHYSICS, 118, 6144 (2003).
    40. Gwaltney, SR; Rosokha, SV; Head-Gordon, M; Kochi, JK, Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125, 3273 (2003).
    41. Shao, YH; Head-Gordon, M; Krylov, AI, The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals, JOURNAL OF CHEMICAL PHYSICS, 118, 4807 (2003).
    42. Barnes, LD; Gilbert, SJ; Surko, CM, Energy-resolved positron annihilation for molecules, PHYSICAL REVIEW A, 67, 4807 (2003).
    43. Woods, AS; Moyer, SC; Wang, HYJ; Wise, RA, Interaction of chlorisondamine with the neuronal nicotinic acetylcholine receptor, JOURNAL OF PROTEOME RESEARCH, 2, 207 (2003).
    44. Banisaukas, J; Szczepanski, J; Eyler, J; Vala, M; Hirata, S; Head-Gordon, M; Oomens, J; Meijer, G; von Helden, G, Vibrational and electronic spectroscopy of acenaphthylene and its cation, JOURNAL OF PHYSICAL CHEMISTRY A, 107, 782 (2003).
    45. Besley, NA; O'Neill, DP; Gill, PMW, Computation of molecular Hartree-Fock Wigner intracules, JOURNAL OF CHEMICAL PHYSICS, 118, 2033 (2003).
    46. Gonzales, JM; Barden, CJ; Brown, ST; Schleyer, PV; Schaefer, HF; Li, QS, Cyclopentadiene annulated polycyclic aromatic hydrocarbons: Investigations of electron affinities, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125, 1064 (2003).
    47. Dutta, A; Sherrill, CD, Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods, JOURNAL OF CHEMICAL PHYSICS, 118, 1610 (2003).
    48. Phillips, MA; Besley, NA; Gill, PMW; Moriarty, P, Empirical density functional and the adsorption of organic molecules on Si(100), PHYSICAL REVIEW B, 67, 1610 (2003).
    49. Beran, GJO; Gwaltney, SR; Head-Gordon, M, Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 5, 2488 (2003).
    50. Dreuw, A; Fleming, GR; Head-Gordon, M, Chlorophyll fluorescence quenching by xanthophylls, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 5, 3247 (2003).
    2002 publications
    1. Colley, CS; Grills, DC; Besley, NA; Jockusch, S; Matousek, P; Parker, AW; Towrie, M; Turro, NJ; Gill, PMW; George, MW, Probing the reactivity of photoinitiators for free radical polymerization: Time-resolved infrared spectroscopic study of benzoyl radicals, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124, 14952 (2002).
    2. Woodcock, HL; Schaefer, HF; Schreiner, PR, Problematic energy differences between cumulenes and poly-ynes: Does this point to a systematic improvement of density functional theory?, JOURNAL OF PHYSICAL CHEMISTRY A, 106, 11923 (2002).
    3. Hutchison, GR; Ratner, MA; Marks, TJ, Accurate prediction of band gaps in neutral heterocyclic conjugated polymers, JOURNAL OF PHYSICAL CHEMISTRY A, 106, 10596 (2002).
    4. Dreuw, A; Dunietz, BD; Head-Gordon, M, Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124, 12070 (2002).
    5. Sinnokrot, MO; Valeev, EF; Sherrill, CD, Estimates of the ab initio limit for pi-pi interactions: The benzene dimer, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124, 10887 (2002).
    6. Slipchenko, LV; Krylov, AI, Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study, JOURNAL OF CHEMICAL PHYSICS, 117, 4694 (2002).
    7. Ochsenfeld, C; Koziol, F; Brown, SP; Schaller, T; Seelbach, UP; Klarner, FG, A study of a molecular tweezer host-guest system by a combination of quantum-chemical calculations and solid-state NMR experiments, SOLID STATE NUCLEAR MAGNETIC RESONANCE, 22, 128 (2002).
    8. Watson, TM; Hirst, JD, Density functional theory vibrational frequencies of amides and amide dimers, JOURNAL OF PHYSICAL CHEMISTRY A, 106, 7858 (2002).
    9. Carlier, PR; Lam, PCH; Wong, DM, Catalytic asymmetric synthesis of protected tryptophan regioisomers, JOURNAL OF ORGANIC CHEMISTRY, 67, 6256 (2002).
    10. Margulis, CJ; Guallar, V; Sim, E; Friesner, RA; Berne, BJ, A new semiempirical approach to study ground and excited states of metal complexes in biological systems, JOURNAL OF PHYSICAL CHEMISTRY B, 106, 8038 (2002).
    11. Byrd, EFC; Van Voorhis, T; Head-Gordon, M, Quadratic coupled-cluster doubles: Implementation and assessment of perfect pairing optimized geometries, JOURNAL OF PHYSICAL CHEMISTRY B, 106, 8070 (2002).
    12. Barden, CJ; Charbonneau, P; Schaefer, HF, Group 13-group 16 heterocubanes {[}RM(mu(3)-E)](4) (R = H, CH3; M = Al, Ga, In; E = O, S, Se, Te) and group 13 cubanes {[}RM(mu(3)-M)](4) (R = F, Cl, CH3, NO2; M = Al, Ga, In): A structural study, ORGANOMETALLICS, 21, 3605 (2002).
    13. Beran, GJO; Gwaltney, SR; Head-Gordon, M, Can coupled cluster singles and doubles be approximated by a valence active space model?, JOURNAL OF CHEMICAL PHYSICS, 117, 3040 (2002).
    14. Malinsky, JE; Veinot, JGC; Jabbour, GE; Shaheen, SE and Anderson, JD; Lee, P; Richter, AG; Burin, AL; Ratner, MA and Marks, TJ; Armstrong, NR; Kippelen, B; Dutta, P and Peyghambarian, N, Nanometer-scale dielectric self-assembly process for anode modification in organic light-emitting diodes. Consequences for charge injection and enhanced luminous efficiency, CHEMISTRY OF MATERIALS, 14, 3054 (2002).
    15. Van Voorhis, T; Head-Gordon, M, A geometric approach to direct minimization, MOLECULAR PHYSICS, 100, 1713 (2002).
    16. Korambath, PP; Kong, J; Furlani, TR; Head-Gordon, M, Parallelization of analytical Hartree-Fock and density functional theory Hessian calculations. Part I: parallelization of coupled-perturbed Hartree-Fock equations, MOLECULAR PHYSICS, 100, 1755 (2002).
    17. Besley, NA; Lee, AM; Gill, PMW, Computation and analysis of molecular Hartree-Fock momentum intracules, MOLECULAR PHYSICS, 100, 1763 (2002).
    18. Liang, WZ; Shao, YH; Ochsenfeld, C; Bell, AT; Head-Gordon, M, Fast evaluation of a linear number of local exchange matrices, CHEMICAL PHYSICS LETTERS, 358, 43 (2002).
    19. Levchenko, SV; Krylov, AI, Electronic structure of halogen-substituted methyl radicals: Equilibrium geometries and vibrational spectra of CH2Cl and CH2F, JOURNAL OF PHYSICAL CHEMISTRY A, 106, 5169 (2002).
    20. Abrams, ML; Valeev, EF; Sherrill, CD; Crawford, TD, The equilibrium geometry, harmonic vibrational frequencies, and estimated ab initio limit for the barrier to planarity of the ethylene radical cation, JOURNAL OF PHYSICAL CHEMISTRY A, 106, 2671 (2002).
    21. Zhong, SJ; Dadarlat, VM; Glaeser, RM; Head-Gordon, T and Downing, KH, Modeling chemical bonding effects for protein electron crystallography: the transferable fragmental electrostatic potential (TFESP) method, ACTA CRYSTALLOGRAPHICA SECTION A, 58, 162 (2002).
    22. Gwaltney, SR; Byrd, EFC; Van Voorhis, T; Head-Gordon, M, A perturbative correction to the quadratic coupled-cluster doubles method for higher excitations, CHEMICAL PHYSICS LETTERS, 353, 359 (2002).
    23. Krylov, AI; Sherrill, CD, Perturbative corrections to the equation-of-motion spin-flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals, JOURNAL OF CHEMICAL PHYSICS, 116, 3194 (2002).
    24. Guallar, V; Harris, DL; Batista, VS; Miller, WH, Proton-transfer dynamics in the activation of cytochrome P450eryF, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124, 1430 (2002).
    25. Szczepanski, J; Banisaukas, J; Vala, M; Hirata, S; Bartlett, RJ; Head-Gordon, M, Vibrational and electronic Spectroscopy of the fluorene cation, JOURNAL OF PHYSICAL CHEMISTRY A, 106, 63 (2002).
    2001 publications
    1. Krylov, AI, Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent, CHEMICAL PHYSICS LETTERS, 350, 522 (2001).
    2. Jungwirth, P; Krylov, AI, Small doped He-3 clusters: A systematic quantum chemistry approach to fermionic nuclear wave functions and energies, JOURNAL OF CHEMICAL PHYSICS, 115, 10214 (2001).
    3. Weisman, JL; Head-Gordon, M, Origin of substituent effects in the absorption spectra of peroxy radicals: Time dependent density functional theory calculations, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 123, 11686 (2001).
    4. Hsu, CP; Walla, PJ; Head-Gordon, M; Fleming, GR, The role of the S(1) state of carotenoids in photosynthetic energy transfer: The light-harvesting complex II of purple bacteria, JOURNAL OF PHYSICAL CHEMISTRY B, 105, 11016 (2001).
    5. Byrd, EFC; Sherrill, CD; Head-Gordon, M, The theoretical prediction of molecular radical species: a systematic study of equilibrium geometries and harmonic vibrational frequencies, JOURNAL OF PHYSICAL CHEMISTRY A, 105, 9736 (2001).
    6. Dribinski, V; Potter, AB; Demyanenko, AV; Reisler, H, Photodissociation dynamics of the CH2Cl radical: Ion imaging studies of the Cl+CH2 channel, JOURNAL OF CHEMICAL PHYSICS, 115, 7474 (2001).
    7. Levchenko, SV; Krylov, AI, Electronic structure of halogen-substituted methyl radicals: Excited states of CH2Cl and CH2F, JOURNAL OF CHEMICAL PHYSICS, 115, 7485 (2001).
    8. Gwaltney, SR; Head-Gordon, M, A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2), JOURNAL OF CHEMICAL PHYSICS, 115, 2014 (2001).
    9. Strajbl, M; Florian, J; Warshel, A, Ab initio evaluation of the free energy surfaces for the general base/acid catalyzed thiolysis of formamide and the hydrolysis of methyl thiolformate: A reference solution reaction for studies of cysteine proteases, JOURNAL OF PHYSICAL CHEMISTRY B, 105, 4471 (2001).
    10. Woodcock, HL; Moran, D; Schleyer, PV; Schaefer, NF, The almost bottleable triplet carbene: 2,6-dibromo-4-tert-butyl-2 `,6 `-bis(trifluoromethyl)-4 `-isopropyldiphenylcarbene, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 123, 4331 (2001).
    11. Krylov, AI, Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model, CHEMICAL PHYSICS LETTERS, 338, 375 (2001).
    12. Shao, YH; White, CA; Head-Gordon, M, Efficient evaluation of the Coulomb force in density-functional theory calculations, JOURNAL OF CHEMICAL PHYSICS, 114, 6572 (2001).
    13. Zubrzycki, IZ; Blatch, GL, DFT study of a substrate and inhibitors of 1-deoxy-2-xylulose-5-phosphate reductoisomerase - the potential novel target molecule for anti-malaria drug development, JOURNAL OF MOLECULAR MODELING, 7, 378 (2001).

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