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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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Properties of a Method for Performing Adaptive, Multilevel QM Simulations of Complex Chemical Reactions in the

M Graham Guthrie1, April D Daigle1, Michael R Salazar1

  • 1Department of Chemistry, Union University, 1050 Union University Drive, Jackson, Tennessee 38305 and Department of Chemistry, Dartmouth College, 6128 Burke Laboratory, Hanover, New Hampshire 03755.

Journal of Chemical Theory and Computation
|November 29, 2015
PubMed

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