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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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Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and

Rohini C Lochan1, Martin Head-Gordon

  • 1Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA 94720, USA.

Physical Chemistry Chemical Physics : PCCP
|April 25, 2006
PubMed

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