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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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Grand Canonical Monte Carlo coupled multiscale simulation for electrochemical and solvent parameters of silver halide

V Sudha1, S Harinipriya2, M V Sangaranarayanan3

  • 1Department of Chemistry, SRM University, Kattankulathur, Chennai 603203, India.

Journal of Molecular Graphics & Modelling
|July 22, 2016
PubMed

Keywords:
Grand Canonical Monte CarloHydrationMultiscaleRedox potentialSilver halidesThermochemical cycle

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