Electronic excited states with singly occupied inner shells are challenging to model with traditional linear response methods like time dependent density functional theory (TDDFT), due to lack of core-hole relaxation. State specific orbital optimization (OO) ameliorates this issue, but OO-DFT has been historically challenging on account of difficulties in converging to the desired excited state solution.… Read More

Congratulations to Q-Chem developer Felix Plasser, who has been awarded the EuChemS Walter Thiel Award in Computational and Theoretical Chemistry! This award is recognizes the exemplary scientific contributions of young scientists. Felix is recognized for his work in computational photochemistry and methods development, particularly his work with excited-state methods. Along with his long list of accomplishments (including the development of several novel computational approaches, many… Read More

Q-Chem is very pleased to congratulate Thomas Jagau on his receipt of the prestigious 2023 Dirac Medal! The Dirac Medal is awarded annually to an outstanding theoretical or computational chemist under 40 who has made significant contributions to the field of quantum chemistry. He is well-known for his groundbreaking development of non-Hermitian quantum chemistry methods. As a prominent Q-Chem developer, he has also made many valuable… Read More

Q-Chem is pleased to congratulate Debashree Ghosh on being awarded the 2022 Walter Kohn Prize! She is recognized for her groundbreaking achievements in applications and development of methods for strongly correlated materials and complex biological systems. Her ongoing research focuses on modeling photophysical processes, and her work has significantly advanced quantum chemists' ability to study these difficult… Read More