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Updated: Mar 29, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water

Muhammad Faheem1, Andreas Heyden1

  • 1Department of Chemical Engineering, University of South Carolina , 301 South Main Street, Columbia, South Carolina 29208, United States.

Journal of Chemical Theory and Computation
|November 21, 2015
PubMed

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