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Updated: Jul 13, 2026

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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Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value

Bilkiss B Issack1, Pierre-Nicholas Roy

  • 1Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2, Canada.

The Journal of Chemical Physics
|August 11, 2007
PubMed

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