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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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Ab initio and direct dynamics study of the reaction of Cl atoms with HOCO

Hua-Gen Yu1, Joseph S Francisco, James T Muckerman

  • 1Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973-5000, USA. hgy@bnl.gov

The Journal of Chemical Physics
|August 22, 2008
PubMed

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