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Updated: Nov 30, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic

Tomislav Begušić1, Jiří Vaníček1

  • 1Laboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

The Journal of Chemical Physics
|November 14, 2020
PubMed
Summary

We developed a new computational method for accurate two-dimensional electronic spectra, accounting for molecular vibrations and Duschinsky effects. This approach improves upon simpler models for understanding complex molecular dynamics.

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