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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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SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary

Martin Richter1, Philipp Marquetand1, Jesús González-Vázquez1

  • 1Institut für Physikalische Chemie, Friedrich-Schiller-Universität Jena, Helmholtzweg 4, 07743 Jena, Germany.

Journal of Chemical Theory and Computation
|November 27, 2015
PubMed

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