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Updated: Aug 5, 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

Many density functional theory approaches fail to give reliable large hydrocarbon isomer energy differences

Peter R Schreiner1, Andrey A Fokin, Robert A Pascal

  • 1Institute of Organic Chemistry, Justus-Liebig University Giessen, Heinrich-Buff-Ring 58, 35392 Giessen, Germany. prs@org.chemie.uni-giessen.de

Organic Letters
|August 11, 2006
PubMed

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