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Updated: Jun 28, 2025

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

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First-principles mode-specific reaction dynamics

Gábor Czakó1, Balázs Gruber1, Dóra Papp1

  • 1MTA-SZTE Lendület Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary. gczako@chem.u-szeged.hu.

Physical Chemistry Chemical Physics : PCCP
|April 19, 2024
PubMed

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