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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

Published on: April 12, 2019

Ab initio molecular dynamics simulation of a medium-sized water cluster anion: from an interior to a surface-located

Tomaso Frigato1, Joost VandeVondele, Burkhard Schmidt

  • 1Institut für Mathematik, Freie Universität Berlin, Arnimallee 6, D-14195, Berlin, Germany.

The Journal of Physical Chemistry. A
|June 13, 2008
PubMed

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