Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients

Chemical Science 2026 Open access

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Authors: Mikołaj Martyka, Joanna Jankowska, Hans Lischka, Pavlo O. Dral
DOI: 10.1039/d5sc09557c
Cited by: 2
References: 78

Abstract

-azobenzene, a prototypical molecular photoswitch, by performing fully dimensional simulations of its photoisomerization dynamics at the CASSCF and QD-NEVPT2 levels, establishing the highest-level excited-state simulations of this photoreaction to date.

Fields of Study & Subjects

Machine Learning in Materials Science Spectroscopy and Quantum Chemical Studies Quantum superfluid helium dynamics

Publication details

Journal / source
Chemical Science
Publisher
Royal Society of Chemistry (RSC)
Volume
17
Issue
12
Pages
6043–6054
Publication date
1 January 2026
Language
EN