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Updated: Jul 15, 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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Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase

Maximilian F S J Menger1,2, Qi Ou3, Yihan Shao4

  • 1Theoretische Chemie, Physikalisch-Chemisches Institut, University Heidelberg, INF 229, 69120 Heidelberg, Germany.

The Journal of Physical Chemistry. A
|October 2, 2023
PubMed

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