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 …

The development of dielectric continuum solvent models1, 2 (CSMs) has facilitated the study
of chemical reactions in the condensed phase in a computationally efficient manner. These …

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 …

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 …

CBS-QB3, two simplified and less computationally demanding versions of CBS-QB3, DFT-
B3LYP, and HF quantum chemistry methods have been used in conjunction with the CPCM …

The PM6 semiempirical method and the dispersion and hydrogen bond-corrected PM6-
D3H+ method are used together with the SMD and COSMO continuum solvation models to …

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 …

Abstract Nitrilotri–3–propanoic Acid (NTPA) and Tris (2–carboxyethyl) phosphine (TCEP)
possess similar skeleton. This pair of isostructural ligands is a perfect set to assess the …

Chelation technology, one of emerging green approaches, has shown its potential to extract
metals from industrial waste; however, the stability of metal–chelate complexes and the …

Molecular-scale understanding of metal impregnation on a porous oxide support is a key
step toward the development of optimized (and cost-effective) catalytic materials with …