The oxygen reduction reaction (ORR) is the cathode reaction in fuel cells and its selectivity
for water over hydrogen peroxide production is important for these technologies. Iron …

5-Fluorouracil (5FU), a common anti-cancer drug, occurs in four tautomeric forms and
possesses two potential sites of both protonation and deprotonation. Tautomeric and …

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 …

We introduce a method that requires only moderate computational effort to compute p K a
values of small molecules in different solvents with an average accuracy of better than 0.7 …

Extensive research has already provided reliable methods for the in‐silico prediction of pKa,
while a trustworthy strategy for pKb determination is still being sought. Indeed, the …

We provide a quantum chemical computational framework to calculate ion association
constants relevant to lithium ion battery electrolytes. We compare our method to reported …

The acidity of a compound is a fundamental property that dictates molecular speciation and
reactivity in solution. Measurements of acidity of simple molecules in interfacial …

We herein report two salicyaldehyde‐quinoxaline (HQS and HQSN) conjugates and a
benzaldehyde‐quinoxaline (QBN) conjugate to fabricate selective chemosensors for F− and …

The study of the acid-base equilibrium of organic compounds is of great importance
because their ionic and neutral forms greatly condition the different physicochemical …

In this study, the relative pKa values of nine anilinium derivatives in methanol (MeOH),
acetonitrile (AN), and tetrahydrofurane (THF) solutions were successfully calculated with …