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Updated: Jul 22, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Theoretical study of nonadiabatic hydrogen atom scattering dynamics on metal surfaces using the hierarchical

Xiaohan Dan1, Qiang Shi1

  • 1Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, CAS Research/Education Center for Excellence in Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, China and University of Chinese Academy of Sciences, Beijing 100049, China.

The Journal of Chemical Physics
|July 24, 2023
PubMed

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