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Updated: Jul 24, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems

Jianfeng Lu1, Zhennan Zhou1

  • 1Department of Mathematics, Duke University, P.O. Box 90320, Durham, North Carolina 27708, USA.

The Journal of Chemical Physics
|April 24, 2017
PubMed

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