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Updated: Mar 1, 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

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Gauging the performance of some density functionals including dispersion and nonlocal corrections for relative

Mojtaba Alipour1

  • 1Department of Chemistry, College of Sciences, Shiraz University, Shiraz, Iran.

Journal of Molecular Graphics & Modelling
|June 2, 2017
PubMed

Keywords:
DFT-D3DFT-NLDispersion correctionNoncovalent interactionsNonlocal correction

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