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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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Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium

Hiroshi Nakano1, Hirofumi Sato1

  • 1Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan.

The Journal of Chemical Physics
|April 24, 2017
PubMed

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