2 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-ph2026
A Hardware-Native Realisation of Semi-Empirical Electronic Structure Theory on Field-Programmable Gate Arrays
Xincheng Miao, Roland Mitrić
High-throughput quantum-chemical calculations underpin modern molecular modelling, materials discovery, and machine-learning workflows, yet even semi-empirical methods become restr…