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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 ground state potential energy surface for H2 using Monte Carlo methods

S A Alexander1, R L Coldwell

  • 1Department of Physics, Southwestern University, Georgetown, Texas 78626, USA.

The Journal of Chemical Physics
|January 7, 2005
PubMed

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