3 papers
physics.chem-ph2026
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…
physics.chem-ph2024
Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions
Kemal Atalar, Yannic Rath, Rachel Crespo-Otero +1
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefu…
cond-mat.mtrl-sci2020
Engineering the electronic and optical properties of 2D porphyrin paddlewheel metal-organic frameworks
Victor Posligua, Dimpy Pandya, Alex Aziz +4
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer…