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
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 Developer Thomas Jagau Receives CMOA Award | |
![]() | Congratulations to Q-Chem developer Prof. Thomas Jagau on receiving the Promising Scientist Prize of Centre de Mechanique Ondulatoire Appliquée at the QSCP-XXVI International Workshop in Paris, France! Prof. Jagau is recognized for his ongoing contributions to the field of quantum chemistry, particularly his work with metastable states and development of novel methods for studying non-Hermitian quantum chemistry. Most of his… 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 |
Q-Chem Developer Thomas Jagau Receives CMOA Award |
![]() |
Congratulations to Q-Chem developer Prof. Thomas Jagau on receiving the Promising Scientist Prize of Centre de Mechanique Ondulatoire Appliquée at the… Read More |