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 | |
| 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 | |
| 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 | |
| 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 | |
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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) |
Florian Matz - Winner of the 2022 Nick Besley Award |
| May 3, 2022 |
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Congratulations to the winner of the 2022 Nick Besley Award, Florian Matz! Florian, together with his Ph.D. advisor Prof. Thomas-C Jagau, presented a completely novel… Read More |
Xintian Feng - Winner of the 2022 Michael Wormit Award |
| May 3, 2022 |
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Congratulations to Dr. Xintian Feng, winner of the 2022 Michael Wormit Award! Xintian has been responsible for most of Q-Chem’s DFT and TDDFT performance improvements… Read More |
Q-Chem Webinar 61: Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets |
| March 31, 2022 |
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Did you miss Q-Chem's latest webinar, "Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets," presented by Dr. Maristella Alessio on March 31… Read More |
Q-Chem President is Awarded the 2022 Associates Award for Creativity in Research and Scholarship |
| February 9, 2022 |
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Congratulations to Q-Chem President Anna Krylov on receiving the 2022 Associates Award for… Read More |