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Calculation of pKa

G C Shields, P G Seybold, Computational approaches for the prediction of pKa values (CRC, 2014)

R Casasnovas, J Ortega-Castro, J Frau, J Donoso, F Munoz, Theoretical pKa Calculations With Continuum Model Solvents, Alternative Protocols to Thermodynamic Cycles, IJQC 114, 1350 (2014)