29 citations · 55 across the 6 of their papers we have counts for
6 papers
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…
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…
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…