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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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Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method:

Masahiro Higashi1, Donald G Truhlar1

  • 1Department of Chemistry and Supercomputing Institute, 207 Pleasant Street SE, University of Minnesota, Minneapolis, Minnesota 55455-0431.

Journal of Chemical Theory and Computation
|December 5, 2015
PubMed

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