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Updated: Jun 24, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general

Roman Ellerbrock1,2,3, Hannes Hoppe3, Uwe Manthe3

  • 1Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA.

The Journal of Chemical Physics
|June 13, 2024
PubMed

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