Q-Chem 5.3

Facilitating Worldwide Scientific Breakthroughs

Q-Chem is a comprehensive ab initio quantum chemistry software for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. Find out about Q-Chem’s features or try Q-Chem for free.

Just Announced: Wormit Award Webinar Mini-Symposium

Wormit Awards

Help us to honor our two 2020 Wormit Award winners  at our mini-symposium / webinar to be held in their honor on December 2nd from 9:30 a.m. - 11:00 a.m. PST.  Our 2020 winners, Pavel Pokhilko and Yuezhi Mao, will each give a short talk followed by a Q&A session.  Pavel will talk about, "From single-molecule magnets to infinite spin chains: A many-body adventure" and Yuezhi will be speaking on "Electronic structure methods based on absolutely localized molecular orbitals:… Read More

Just Announced: Webinar 45: "Chemistry doesn't happen in a vacuum: Bringing advanced solvent environments to Q-Chem for dynamics and more"

Webinar 45 Image

Q-Chem Webinar 45: "Chemistry doesn't happen in a vacuum: Bringing advanced solvent environments to Q-Chem for dynamics and more," to be co-presented by Drs. Maximilian Menger of University of Groningen and Vale Cofer-Shabica of University of Pennsylvania.  YOUTUBE video of this webinar will be posted soon.

Abstract:

The accurate description of electronic energy relaxation in supramolecular and solvated systems presents a considerable challenge for quantum… Read More

October Webinar: "PySurf - A Framework for Database Accelerated Direct Dynamics"

PySurf image

Could not make our last webinar, "PySurf - A Framework for Database Accelerated Direct Dynamics,"  presented by Maximillian Menger of the University of Groningen on October 28th?  Q-Chem is pleased to announce that this webinar is now available to view on our YouTube page.

Abstract:
Recent years have seen continuous growth of advanced electronic structure software packages which has had an extraordinary impact on our ability to aid the rational design… Read More

View our latest webinar: GPU Computing with Q-Chem and BrianQC

BrianQC graph

Last week, István Ladjánszki of BrianQC presented our latest webinar, "GPU Computing with Q-Chem and BrianQC."

If you missed it, you can now view it on our YouTube page. Enjoy!

 

Just Announced: Wormit Award Webinar Mini-Symposium

Wormit Awards

Help us to honor our two 2020 Wormit Award winners  at our mini-symposium / webinar to be held in their honor on December 2nd from 9:30 a.m. - 11:00 a.m. PST.  Our 2020 winners, Pavel Pokhilko and… Read More

Just Announced: Webinar 45: "Chemistry doesn't happen in a vacuum: Bringing advanced solvent environments to Q-Chem for dynamics and more"

Webinar 45 Image

Q-Chem Webinar 45: "Chemistry doesn't happen in a vacuum: Bringing advanced solvent environments to Q-Chem for dynamics and more," to be co-presented by Drs. Maximilian Menger of University of… Read More

October Webinar: "PySurf - A Framework for Database Accelerated Direct Dynamics"

PySurf image

Could not make our last webinar, "PySurf - A Framework for Database Accelerated Direct Dynamics,"  presented by Maximillian Menger of the University of Groningen on October 28th?  Q-Chem is… Read More

View our latest webinar: GPU Computing with Q-Chem and BrianQC

BrianQC graph

Last week, István Ladjánszki of BrianQC presented our latest webinar, "GPU Computing with Q-Chem and BrianQC."

If you missed it, you… Read More

Our Partners

BrianQC Logo
Spartan Logo
WebMO Logo