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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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Dihydrogen bond interactions as a result of H2 cleavage at Cu, Ag and Au centres

Sławomir J Grabowski1, Fernando Ruipérez

  • 1Faculty of Chemistry, University of the Basque Country and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia-San Sebastián, Spain.

Physical Chemistry Chemical Physics : PCCP
|April 23, 2016
PubMed

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