Hot Off The Press: The Q-Chem 5 Paper! | |
| August 24, 2021 | |
| We are very pleased to announce that the Q-Chem 5 paper has officially been published! This paper covers all of the most recent advances in Q-Chem, including discussion of several new many-body methods, core-level spectroscopy modeling, the nuclear-electronic orbital method, energy decomposition analysis, parallelization, GPU speedup, and more. With over 100 contributors from all across the world, there's certainly a lot to explore.… Read More |
Q-Chem 55: Special Webinar Event: Teaching with Q-Chem | |
| August 18, 2021 | |
| Did you miss our last webinar, "Special Webinar Event: Teaching with Q-Chem"? It is jam-packed with tips and useful tools that will help you to use Q-Chem in your classroom, and you can now view it here. Enjoy! |
Q-Chem 5.4.1 Has Been Released! | |
| August 16, 2021 | |
| Q-Chem is pleased to announce the release of Q-Chem 5.4.1! This provides many improvements to our most recent release, including some new features. A comprehensive list of improvements, resolved issues, and updates can be found in the Q-Chem 5.4 release log. Any of our customers who have purchased Q-Chem 5.4 can upgrade to 5.4.1 for free. Upgrade your copy of Q-Chem here! If you do not have license for Q-Chem 5.4,… Read More |
Webinar 54: Computationally Efficient Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra | |
| July 28, 2021 | |
| VIDEO IS COMING SOON! Webinar 54: "Computationally Efficient Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra," was presented on July 28th.
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Webinar 53: Q-Force: Automated parametrization of QM-based force fields using Q-Chem | |
| June 24, 2021 | |
| Did you miss our last webinar, "Q-Force: Automated parametrization of QM-based force fields using Q-Chem," presented by Dr. Selim Sami on June 24th? It is now available to view on our website. Enjoy! |
Wormit Award Mini-Syposium 2021: "Development and Applications of Coupled-Cluster Methods for X-Ray Spectroscopy" | |
| June 14, 2021 | |
| The 2021 Michael Wormit Award Mini-Symposium presentation, "Development and Applications of Coupled-Cluster Methods for X-Ray Spectroscopy," given by this year's Wormit Award winner, Dr. Marta Lopez-Vidal, is now available to view on our website. Check it out here. |
Q-Chem 5.4 Has Been Released! | |
| June 1, 2021 | |
| Q-Chem is pleased to introduce our latest release, Q-Chem 5.4. Its improved performance means that your computational work will run more efficiently so you can be more productive. Check out the new features and consider upgrading today! |
Webinar 51: "Implicit Solvation Models in Q-Chem, for Ground and Excited States" - Available to View | |
| May 26, 2021 | |
| Q-Chem's 51st webinar, "Implicit Solvation Models in Q-Chem, for Ground and Excited States" presented by Prof. John Herbert on May 26th, can now be viewed on our website. |
Webinar 50: "What's New in Q-Chem 5.4"-Available to View | |
| April 27, 2021 | |
| If you missed our webinar, "What's New in Q-Chem 5.4," presented on May 6th by Dr. Evgeny Epifanovsky, it is now available to view. |
Anna Krylov is elected as a Fellow of the Royal Society of Chemistry | |
| April 26, 2021 | |
| It has been announced that Q-Chem President and developer, Prof. Anna Krylov, has been elected as a Fellow of the Royal Society of Chemistry. Congratulations, Anna! |
Q-Chem Webinar 70: Calculating NMR Shielding with GIAO |
| July 31, 2023 |
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Molecular property calculations have long been a cornerstone of computational chemistry, providing invaluable insights for experimental work. Among these properties, nuclear magnetic resonance (… Read More |
Announcing the Q-Chem 6.1 Release |
| July 10, 2023 |
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Q-Chem is pleased to announce the release of Q-Chem 6.1. A variety of new features have been added, including force decomposition analysis,… Read More |
Q-Chem Webinar 69: ADC for Electron Detachment and Attachment (Wormit Award) |
| June 19, 2023 |
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Quantum-chemical methods based on Algebraic Diagrammatic Construction (ADC) theory have been around for more than 40 years. They are based on perturbation theory and have served as a basis for a… Read More |
Q-Chem Webinar 68: Orbital optimized density functional theory for core-level excited states and applications to molecular symmetry breaking |
| May 11, 2023 |
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Electronic excited states with singly occupied inner shells are challenging to model with traditional linear response methods like time… Read More |
Q-Chem Developer Felix Plasser Awarded EuChemS Walter Thiel Award |
| April 2, 2023 |
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Congratulations to Q-Chem developer Felix Plasser, who has been awarded the EuChemS Walter Thiel Award in Computational and Theoretical Chemistry! This award is recognizes the exemplary scientific… Read More |