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Updated: Mar 21, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Molecular Mechanics (MM4) Studies on Unusually Long Carbon-Carbon Bond Distances in Hydrocarbons

Norman L Allinger1, Jenn-Huei Lii2, Henry F Schaefer1

  • 1Center for Computational Chemistry, University of Georgia , Athens, Georgia 30602, United States.

Journal of Chemical Theory and Computation
|May 11, 2016
PubMed

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