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Updated: May 25, 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

Molecular dynamics simulation study of the water-mediated interaction between zwitterionic and charged surfaces

Changsun Eun1, Max L Berkowitz

  • 1Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA.

The Journal of Chemical Physics
|January 21, 2012
PubMed

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