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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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The PyPES library of high quality semi-global potential energy surfaces

Marat Sibaev1, Deborah L Crittenden1

  • 1Department of Chemistry, University of Canterbury, Christchurch, New Zealand.

Journal of Computational Chemistry
|September 27, 2015
PubMed

Keywords:
Cartesian derivativesanalytic potential energy surfacecoordinate transformationforce fieldinternal coordinatesnormal mode

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