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Updated: Jun 27, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

R12-calibrated H2O-H2 interaction: full dimensional and vibrationally averaged potential energy surfaces

Pierre Valiron1, Michael Wernli, Alexandre Faure

  • 1Laboratoire d'Astrophysique, Observatoire de Grenoble, Universite Joseph Fourier, CNRS UMR5571, B.P. 53, 38041 Grenoble Cedex 09, France. pierre.valiron@obs.ujf-grenoble.fr

The Journal of Chemical Physics
|December 3, 2008
PubMed

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