Understanding nonbonded interactions between molecular fragments.
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DOI: 10.1039/d5cc05438a
Abstract: The insights from computational chemistry into noncovalently interacting systems go far beyond a single number that is the interaction energy. Quantum chemistry methods that provide a decomposition of this number in terms of both physical… read more here.
Keywords: chemistry; nonbonded interactions; understanding nonbonded; interactions molecular ... See more keywords