2 papers
physics.chem-ph2026
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…
physics.chem-ph2024
Prediction challenge: First principles simulation of the ultrafast electron diffraction spectrum of cyclobutanone
JiÅÃ Suchan, Fangchun Liang, Andrew S. Durden +1
Computer simulation has long been an essential partner of ultrafast experiments, allowing the assignment of microscopic mechanistic detail to low-dimensional spectroscopic data. Ho…