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Updated: Jun 27, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Umbrella Sampling for Excited States Using a Semiempirical Method

Dóra Vörös1,2, Hans Georg Gallmetzer1,3, Johannes C B Dietschreit1

  • 1Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, Austria.

JACS Au
|June 26, 2026
PubMed

Keywords:
conical intersectionexcited statesnonadiabatic dynamicsphotoisomerizationphotoswitchsemiempirical electronic structureumbrella sampling

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