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

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Towards a more accurate reference interaction site model integral equation theory for molecular liquids

Bernarda Kežić1, Aurélien Perera

  • 1Laboratoire de Physique Théorique de la Matière Condensée (UMR CNRS 7600), Université Pierre et Marie Curie, 4 Place Jussieu, F75252, Paris cedex 05, France.

The Journal of Chemical Physics
|December 24, 2011
PubMed

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