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Updated: Jun 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

Published on: April 12, 2019

Application of the SCC-DFTB method to H+(H2O)6, H+(H2O)21, and H+(H2O)22

Tae Hoon Choi1, Kenneth D Jordan

  • 1Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.

The Journal of Physical Chemistry. B
|May 4, 2010
PubMed

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