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Predicting pK(a) values of substituted phenols from atomic charges: comparison of different quantum mechanical methods and charge distribution schemes.
J Chem Inf Model. 2011 Aug 22;51(8):1795-806. doi: 10.1021/ci200133w. Epub 2011 Aug 1.
J Chem Inf Model. 2011.
PMID: 21761919
Predicting p Ka values from EEM atomic charges.
Vařeková RS, Geidl S, Ionescu CM, Skřehota O, Bouchal T, Sehnal D, Abagyan R, Koča J.
Vařeková RS, et al. Among authors: skrehota o.
J Cheminform. 2013 Apr 10;5(1):18. doi: 10.1186/1758-2946-5-18.
J Cheminform. 2013.
PMID: 23574978
Free PMC article.
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