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Updated: Aug 21, 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

The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics

Karsten Reuter1, Daan Frenkel, Matthias Scheffler

  • 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.

Physical Review Letters
|September 28, 2004
PubMed

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