3 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-ph2025
Imaging valence electron rearrangement in a chemical reaction using hard X-ray scattering
Ian Gabalski, Alice Green, Philipp Lenzen +24
We have observed the signatures of valence electron rearrangement in photoexcited ammonia using ultrafast hard X-ray scattering. Time-resolved X-ray scattering is a powerful tool f…
cs.HC2025
Continuous Scatterplot and Image Moments for Time-Varying Bivariate Field Analysis of Electronic Structure Evolution
Mohit Sharma, Talha Bin Masood, Nanna Holmgaard List +2
Photoinduced electronic transitions are complex quantum-mechanical processes where electrons move between energy levels due to light absorption. This induces dynamics in electronic…