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Updated: Jun 26, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Nonadiabatic dynamics of molecules interacting with metal surfaces: A quantum-classical approach based on Langevin

Samuel L Rudge1, Christoph Kaspar1, Robin L Grether1

  • 1Institute of Physics, University of Freiburg, Hermann-Herder-Strasse 3, 79104 Freiburg, Germany.

The Journal of Chemical Physics
|May 8, 2024
PubMed

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