2 papers
physics.chem-ph2026
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
physics.chem-ph2025
Benchmarking electronic-structure methods for the description of dark transitions in carbonyls at and beyond the Franck-Condon point
Jasmine Bone, Javier Carmona-García, Daniel Hollas +1
Herein, we propose a comprehensive benchmark of electronic-structure methods to describe dark transitions, that is, transitions to excited electronic states characterized by a near…