Oxicams are a class of nonsteroidal anti‐inflammatory drugs (NSAIDs) structurally related to
the enolic acid class of 4‐hydroxy‐1, 2‐benzothiazine carboxamides. They are used …

Computational prediction of condensed phase acidity is a topic of much interest in the field
today. We introduce the methods available for predicting gas phase acidity and pKas in …

We consider the conformational flexibility of molecules and its implications for micro-and
macro-p K a. The corresponding formulas are derived and discussed against the …

Continuum solvent calculations of pKas and reduction potentials usually entail the use of a
thermodynamic cycle to express the reaction free energy in terms of gas phase energies and …

Oxicams are widely used nonsteroidal anti-inflammatory drugs (NSAIDs), but little is known
about the molecular basis of the interaction with their target enzymes, the cyclooxygenases …

The p K a values of 41 chiral phosphoric acid-family catalysts in DMSO were predicted using
the SMD/M06-2x/6-311++ G (2df, 2p)//B3LYP/6-31+ G (d) method for the first time. The study …

The organic molecule tenoxicam and similar derivatives, piroxicam and isoxicam have been
studied by quantum chemical theory (DFT), FT-Raman and FT-IR. By FMOs energies the …

The synthesis of gold nanoparticles (Au NPs) via the reduction of tetrachloroauric acid by
sodium citrate has become a standard procedure in nanotechnology. Simultaneously, gold …

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

The p K a values of a series of chiral Brønsted acids, including N-triflylphosphoramides, bis
(sulfonyl) imides, bis (sulfuryl) imides, dicarboxylic acids, sulfonic acids, and N-phosphinyl …