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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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CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite

Sudhir K Sahoo1, Nisanth N Nair1

  • 1Department of Chemistry, Indian Institute of Technology, Kanpur, 208016, India.

Journal of Computational Chemistry
|April 20, 2016
PubMed

Keywords:
CPMDGULPQM/MMmolecular dynamicssupported rhodium clusterszeolite

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