Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values

Journal of Chemical Theory and Computation - Tập 7 Số 7 - Trang 2284-2295 - 2011
Chresten R. Søndergaard1, Mats H. M. Olsson1, Michał Rostkowski1, Jan H. Jensen1
1Department of Chemistry and Center for Computational Molecular Sciences, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen, Denmark

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