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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 structure of the mixed OH + H2O overlayer on Pt[111]

G Held1, C Clay, S D Barrett

  • 1Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom. gh10009@cam.ac.uk

The Journal of Chemical Physics
|August 27, 2005
PubMed

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