Computational approaches for the prediction of pKa values

ACS Citation

Shields, G. C.; Seybold, P. G. Computational Approaches for the Prediction of pKa Values; CRC Press: Boca Raton, 2014.


The book describes how one can calculate the acidities and basicities of chemicals (pKa is the dissociation constant). Many drugs, industrial chemicals, biochemicals and pollutants dissociate to form new species under different conditions. The nature of the species present has a profound effect on how the species act, and it is important to be able to estimate which species will be present under different conditions. No other book summarizes how one can estimate the natures of the species present using modern theoretical methods. This book fills that need.

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