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On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations | The Journal of Physical Chemistry A
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Density Functional Theory Calculation of pKa's of Thiols in Aqueous Solution Using Explicit Water Molecules and the Polarizable Continuum Model | The Journal of Physical Chemistry A
Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cycles - Casasnovas - 2014 - International Journal of Quantum Chemistry - Wiley Online Library
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Acid-Base Reactions: Introducing Ka and pKa – Master Organic Chemistry