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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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Water formation reaction on Pt(111): role of the proton transfer

Masanari Nagasaka1, Hiroshi Kondoh, Toshiaki Ohta

  • 1Department of Chemistry, Graduate School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.

The Journal of Chemical Physics
|June 11, 2005
PubMed

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