6 papers
Perspective on a challenge: predicting the photochemistry of cyclobutanone
JiÅà JanoÅ¡, 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…
Limitations of MRSF-TDDFT for Applications in Photochemistry
JiÅà JanoÅ¡, Andrew J. Orr-Ewing, Basile F. E. Curchod +1
Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has recently emerged as an attractive electronic-structure method for studying photochemical process…
On the interpretation of molecular photoexcitation with long and ultrashort laser pulses
JiÅà JanoÅ¡, Jiří Janoš, Federica Agostini +3
Photoexcitation is an inherent part of any photochemical or spectroscopic experiment, yet its impact on the excited-state dynamics is often overlooked. However, it is the excited m…
Best practices for nonadiabatic molecular dynamics simulations
Antonio Prlj, Jack T. Taylor, JiÅà JanoÅ¡ +5
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to…
Benchmarking electronic-structure methods for the description of dark transitions in carbonyls at and beyond the Franck-Condon point
Jasmine Bone, Javier Carmona-GarcÃa, 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…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…