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Updated: Jul 13, 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

Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of difluoromethane

Titus V Albu1, Saravanan Swaminathan

  • 1Department of Chemistry, Tennessee Technological University, Box 5055, Cookeville, TN 38505, USA. albu@tntech.edu

Journal of Molecular Modeling
|August 21, 2007
PubMed

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