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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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Density functional theory with modified dispersion correction for metals applied to molecular adsorption on Pt(111)

M P Andersson1

  • 1Nano-Science Center, Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen, Denmark. ma@nano.ku.dk.

Physical Chemistry Chemical Physics : PCCP
|July 1, 2016
PubMed

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