Journal of chemical theory and computation
Non-covalent Interactions at the QM-MM Interface in the Semiempirical and Density Functional Limit.
Julian Böser, Qiang Cui, Marcus Elstner, Tomáš Kubař, Van-Quan Vuong
Published: 202610.1021/acs.jctc.5c01621
Abstract
This study evaluated non-covalent interactions in hydrogen-bonded complexes using QM/MM methods, with a focus on the limitations introduced by the QM-MM boundary. The QM region was treated using two representative methods: the density functional theo…
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