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Updated: Aug 8, 2026

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

Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: diffusion, free

Michael Patra1, Mikko Karttunen

  • 1Biophysics and Statistical Mechanics Group, Laboratory for Computational Engineering, Helsinki University of Technology, PO Box 9203, FIN-02015 HUT, Finland. patra@lorentz.leidenuniv.nl

Journal of Computational Chemistry
|February 24, 2004
PubMed

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