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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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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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A rigorous full-dimensional quantum dynamics calculation of the vibrational energies of H3O-2

Hua-Gen Yu1

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

The Journal of Chemical Physics
|December 6, 2006
PubMed

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