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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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Published on: April 12, 2019

Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)

Rob van Harrevelt1, Uwe Manthe

  • 1Theoretische Chemie, Technische Universitat Munchen, Lichtenbergstrasse 4, 85747 Garching, Germany.

The Journal of Chemical Physics
|August 12, 2004
PubMed

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