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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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Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries

Qiming Sun1, Garnet Kin-Lic Chan1

  • 1Department of Chemistry, Princeton University , Princeton New Jersey 08544, United States.

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

We introduce exact link orbitals to accurately model quantum mechanical (QM) effects at QM/MM boundaries. Optimal link orbitals improve QM/MM boundary treatments and offer insights into electron transfer and charge redistribution.

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