A noniterative mean‐field QM/MM‐type approach with a linear response approximation toward an efficient free‐energy evaluation
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DOI: 10.1002/jcc.25844
Abstract: Mean‐field treatment of solvent provides an efficient technique to investigate chemical processes in solution in quantum mechanics/molecular mechanics (QM/MM) framework. In the algorithm, an iterative calculation is required to obtain the self‐consistency between QM and… read more here.
Keywords: solvation; energy; field; moz scf ... See more keywords