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Updated: Oct 2, 2025

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

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Path Integral Molecular Dynamics of Liquid Water in a Mean-Field Particle Reservoir

Antonios Evangelakis1, Sara Panahian Jand1, Luigi Delle Site1

  • 1Freie Universität Berlin, Institute of Mathematics, Arnimallee 6, 14195, Berlin, Germany.

Chemistryopen
|February 26, 2022
PubMed

Keywords:
hydrogen quantum spatial delocalizationliquid watermolecular dynamicsopen systems

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