Related Experiment Video

Updated: Aug 24, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Hybrid integral-equation/simulation models: from complexation thermodynamics to direct free energies

Stefan M Kast1

  • 1Physikalische Chemie I, Technische Universität Darmstadt Petersenstrasse 20, 64287 Darmstadt, Germany. kast@pc.chemie.tu-darmstadt.de

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|May 14, 2004
PubMed

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