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Updated: Aug 10, 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 simulation of liquid water confined inside graphite channels: thermodynamics and structural properties

J Marti1, G Nagy, M C Gordillo

  • 1Departament de Física i Enginyera Nuclear, Universitat Politècnica de Catalunya, B4-B5 Campus Nord, 08034 Barcelona Catalonia, Spain.

The Journal of Chemical Physics
|March 11, 2006
PubMed

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