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Updated: Aug 30, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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A general method for calculating solid/liquid interfacial free energies from atomistic simulations: Application to

Stephen R Yeandel1, Colin L Freeman1, John H Harding1

  • 1Department of Materials Science and Engineering, Sir Robert Hadfield Building, University of Sheffield, Mappin Street, Sheffield S1 3JD, United Kingdom.

The Journal of Chemical Physics
|September 1, 2022
PubMed

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