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Updated: Sep 21, 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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Nucleation parameters of SPC/E and TIP4P/2005 water vapor measured in NPT molecular dynamics simulations

Tomáš Němec1

  • 1Department of Electrical Engineering and Electrophysics, Institute of Thermomechanics of the Czech Academy of Sciences, v. v. i., Dolejškova 5, 18200, Prague 8, Czech Republic. nemec@it.cas.cz.

Journal of Molecular Modeling
|May 31, 2022
PubMed

Keywords:
Molecular dynamicsSPC/ETIP4P/2005Water nucleation

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