This article reviews different formulations of the thermodynamic cycles used for the
prediction of pKa values, their advantages, and disadvantages with special emphasis on the …

Two empirically fitted parameters have been derived for 74 levels of theory. They allow fast
and reliable p K a calculations using only the Gibbs energy difference between an acid and …

Quantum chemical implicit solvent models are used widely to estimate aqueous redox
potentials. We compared the accuracy of several popular implicit solvent models (SM8 …

The review considers main up-to-date approaches to the calculation of ionization constants
of organic compounds in solutions. Methods based on quantum-chemical calculations …

Sensibly modeling (photo) electrocatalytic reactions involving proton and electron transfer
with computational quantum chemistry requires accurate descriptions of protonated …

Pyridine, its N-oxide, and their derivatives are exciting classes of organic bases. These
compounds show widespread biological activity, and they are often used in synthesis. In this …

During ozonation of drinking water, the fungicide metabolite N, N-dimethylsulfamide (DMS)
can be transformed into a highly toxic product, N-nitrosodimethylamine (NDMA). We used …

The ionization (dissociation) constant (pKa) is one of the most important properties of a drug
molecule. It is reported that almost 68% of ionized drugs are weak bases. To be able to …

Absolute p K a values of the amino acid side chains of arginine, aspartate, cysteine,
histidine, and tyrosine; the C-and N-terminal group of tyrosine; and the tryptophan radical …

Three quantum chemistry methods (B3LYP, M05-2X and CBS-4B3*) have been used, in
combination with SMD and CPCM continuum solvent models, to calculate the aqueous pK a …