Thomas Jagau Awarded the Hellmann-Award

September 26, 2019
Thomas Jagau -Hellmann-Prize

Congratulations to Q-Chem developer, Thomas Jagau, on being awarded the Hans G. A. Hellmann-Prize for Theoretical Chemistry for young German-speaking theoretical chemists!

This award commemorates a pioneer of Quantum Chemistry, Hans G. A. Hellmann (1903 - 1938).  It is periodically awarded to promising young German theoretical chemists to honor their accomplishments.

 

 

Prof. Shirin Faraji Joins the Q-Chem Board of Directors

July 27, 2019
Shirin Faraji pic

Q-Chem is proud to announce our newest board member, Dr. Shirin Faraji of the University of Groningen.

Welcome, Shirin!

Prof. Martin Head-Gordon elected to Royal Society of the UK

June 7, 2019
Royal Academy of Science

Congratulations to Q-Chem Advisor and developer, Prof. Martin Head-Gordon, of the University of California at Berkeley, on being elected to the extremely prestigious Royal Society of the UK.   

Posted citation reads, "Head-Gordon has advanced quantum chemistry in three critical components - theory, algorithms, and software. This includes major advances in foundational quantum mechanical wavefunction methods, practical density functional theory and the interpretation of quantum… Read More

Publication by Q-Chem Developers: "Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Theory and Implementation"

November 15, 2020
Types of Auger effects

Congratulations to Wojciech Skomorowski and Anna I. Krylov on their new theory for calculating Auger decay rates using equation-of-motion coupled-cluster wave-functions, "Feshbach-Fano approach for the calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions: Theory and implementation"

Skomorowski, Wojciech; Krylov, Anna (2020): Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Theory… Read More

Yuezhi Mao - Winner of the 2020 Michael Wormit Award

July 1, 2020
Dr. Yuezhi Mao

Congratulations to the 2020 Michael Wormit Award winner, Yuezhi Mao.  Dr. Mao is recognized for his unparalleled work on Q-Chem's infrastructure, his commitment to code maintenance, his selfless assistance to other Q-Chem developers, as well as for his important technical contributions.

The Michael Wormit Award was established in 2016 to recognize excellence in the development of new methods and algorithms in electronic structure theory and the… Read More

Pavel Pokhilko - Winner of the 2020 Michael Wormit Award

July 1, 2020
Pavel Pokhilko

Congratulations to the 2020 Michael Wormit Award winner, Pavel Pokhilko. Dr. Pokhilko has made substantial contributions to the base Q-Chem code and has been actively engaged in the developer community.  He has helped less-experienced developers to navigate Q-Chem infrastructure and the ccman2 code in particular, including outside collaborations in the groups of Profs.… Read More

Introducing Q-Chem 5.3!

June 18, 2020
Q-Chem 5.3 logo

 

We are pleased to announced our latest release:  Q-Chem 5.3!  Its improved performance means that your computational work will run more efficiently so you can be more productive.

• Support for meta-GGA density functionals for TDDFT analytic forces and frequencies (with contributions by Narbe Mardirossian)
• Suite of tools for simulating X-ray spectroscopy (XPS, XAS, XES, and RIXS): delta-… Read More

Congratulations to Marta Lopez Vidal: The 2021 Michael Wormit Award Winner!

March 3, 2021
Marta Lopez Vidal

Q-Chem is pleased to announce that Marta Lopez Vidal has been chosen as a recipient of the 2021 Michael Wormit Award, on the basis of her scientific innovation, her… Read More

Webinar 48: The ezSpectra Suite: An easy-to-use Toolkit for Spectroscopy Modeling

February 24, 2021
ezSpectra Suite image

Watch Q-Chem's Webinar 48, "The ezSpectra Suite: An easy-to-use Toolkit for Spectroscopy Modeling," presented on March 3, 2021 by Dr. Samer Gozem (Georgia State… Read More

New Videos from the Wormit Award Webinar Mini-Symposium

December 18, 2020
Wormit Awards

Watch the videos from our 2020 Wormit Award virtual event presented on December 2, 2020:

New Video: "Chemistry doesn't happen in a vacuum: Bringing advanced solvent environments to Q-Chem for dynamics and more"

December 15, 2020
Webinar 45 Image

Watch Q-Chem's November webinar, "Chemistry doesn't happen in a vacuum: Bringing advanced solvent environments to Q-Chem for dynamics and more," co-presented on November… Read More

Upgrade Today: Q-Chem 5.3.2 is Released!

December 10, 2020
5.3 Logo

Q-Chem is pleased to introduce our latest release, Q-Chem 5.3.2. Its improved performance means that your computational work will run more efficiently so you can be more productive. The… Read More