29 citations · 55 across the 6 of their papers we have counts for
5 papers · 1 filter
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…
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…
Femtosecond electronic and hydrogen structural dynamics in ammonia imaged with ultrafast electron diffraction
Elio G. Champenois, Nanna H. List, Matthew Ware +18
Directly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction methods is complicated by their low scattering cross-sections. Here we demonstrate that megae…
Beyond the electric-dipole approximation in simulations of X-ray absorption spectroscopy: Lessons from relativistic theory
Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn +1
We present three schemes to go beyond the electric-dipole approximation in X-ray absorption spectroscopy calculations within a four-component relativistic framework. The first is b…
A quantum-mechanical perspective on linear response theory within polarizable embedding
Nanna Holmgaard List, Patrick Norman, Jacob Kongsted +1
The derivation of linear response theory within polarizable embedding is carried out from a rigorous quantum-mechanical treatment of a composite system. Two different subsystem dec…