Fast, Accurate, Robust Quantum Chemistry
Q-Chem provides a vast library of state-of-the-art methods for modeling molecular systems, enabling quick, accurate predictions of electronic and molecular structure, reactivities, properties, spectra, and more.
Fast, Accurate, Robust Quantum Chemistry
Q-Chem provides a vast library of state-of-the-art methods for modeling molecular systems, enabling quick, accurate predictions of electronic and molecular structure, reactivities, properties, spectra, and more.
Recent Publication Highlights
In this recent paper, authors use Q-Chem's DFT and wavefunction analysis tools to study excitonic coupling in chromophore aggregates. They present a new model for estimating the sign and magnitude of exciton coupling. https://t.co/QXDxbNrTxb
— Q-Chem (@QChemSoftware) August 22, 2025
Try Q-Chem: https://t.co/DKMgNYqOMT
In this paper, authors use Q-Chem's geometry optimizer and DFT alongside group theory to study symmetry breaking in octahedral silsesquioxane and germanium analogues, which are used in nanohybrid functional materials. https://t.co/gxYDp6ClJa
— Q-Chem (@QChemSoftware) August 25, 2025
Try Q-Chem: https://t.co/DKMgNYqOMT
In this recent paper, researchers at Haverford College use MD alongside Q-Chem's DFT to help explain why the Raman peak for alkynes solvated in triethylamine is so unusually broad. Read the paper here: https://t.co/ibZoT6zoIF
— Q-Chem (@QChemSoftware) August 18, 2025
Try Q-Chem for free: https://t.co/DKMgNYqOMT
Q-Chem 6.3.1 Is Now Available! | |
| Q-Chem is pleased to introduce our latest release, Q-Chem 6.3.1. It includes several bugfixes and improvements to the recent 6.3 release! For a full list of updates, fixes, and resolved issues, please review the full 6.3 release log here. Any of our customers who have purchased Q-Chem 6.3 already can upgrade to Q-Chem 6.3.1 for free! Don't forget that Q-Chem is also now available on… Read More |
John Herbert Awarded Diversity Enhancement Faculty Award | |
| Congratulations to Q-Chem developer and board member Prof. John Herbert on receiving the 2024-2025 Diversity Enhancement Faculty Award! The award recognizes the outstanding accomplishments of faculty at The Ohio State University College of Arts and Sciences whose research, teaching, and outreach efforts promote a culture of diversity, inclusivity, and equity. You can read the official… Read More |
Upcoming Q-Chem User Workshop: Pittsburgh | |
| Join us in Pittsburgh for our next Q-Chem User Workshop, happening on July 23 from 9:00 AM—1:00 PM. Register here! This Q-Chem User Workshop will feature talks from Q-Chem team members, as well as hands-on demonstrations and exercises. Explore new features, hear from experts, and learn useful strategies for running fast, accurate ab initio quantum chemistry… Read More |
Upcoming Webinar: Nuclear–Electronic Orbital ab initio Wave Function Methods in Q-Chem | |
| Don't miss our next Q-Chem webinar, Nuclear–Electronic Orbital ab initio Wave Function Methods in Q-Chem, happening on July 17th at 10AM PDT. Register here! Nuclear quantum effects such as zero-point energy and hydrogen tunneling play important roles in chemical and biological processes. The nuclear–electronic orbital (NEO) approach… Read More |
Q-Chem 6.3.1 Is Now Available! |
|
Q-Chem is pleased to introduce our latest release, Q-Chem 6.3.1. It includes several bugfixes and improvements to the recent 6.3 release! For a full list of updates, fixes, and resolved issues, … Read More |
John Herbert Awarded Diversity Enhancement Faculty Award |
|
Congratulations to Q-Chem developer and board member Prof. John Herbert on receiving the 2024-2025 Diversity Enhancement Faculty Award! The award recognizes the outstanding accomplishments of… Read More |
Upcoming Webinar: Nuclear–Electronic Orbital ab initio Wave Function Methods in Q-Chem |
|
Don't miss our next Q-Chem webinar, Nuclear–Electronic Orbital ab initio Wave Function Methods in Q-Chem, happening on July 17th at 10AM PDT.… Read More |
