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Updated: Feb 16, 2026

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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Method Evaluations for Adsorption Free Energy Calculations at the Solid/Water Interface through Metadynamics,

Qichao Wei1, Weilong Zhao2, Yang Yang3

  • 1College of Chemical Engineering, State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, 210009, P.R. China.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|December 22, 2017
PubMed

Keywords:
adsorptionfree energy calculationsmolecular dynamicssurface analysiswater chemistry

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