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Updated: Jul 14, 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

Methodology for the calculation of the potential of mean force for a cation-pi complex in water

Aziz Ghoufi1, Pierre Archirel, Jean-Pierre Morel

  • 1Laboratoire de Thermodynamique des Solutions et des Polymères, UMR CNRS 6003, Université Blaise Pascal, 63177 Aubière Cedex, France.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|June 23, 2007
PubMed

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