Hybrid discrete‐continuum approaches for solvation have been widely applied for diverse
problems in chemistry suck as pKa calculation in aqueous and nonaqueous solvents …

The solubility of drugs and drug-like compounds has been the subject of extensive studies
aimed at finding a way to predict solubility from molecular structure. The aqueous solubility …

A calibrated B3LYP/6-311++ G (2df, 2p)//B3LYP/6-31+ G (d) method was found to be able to
predict the gas-phase adiabatic ionization potentials of 160 structurally unrelated organic …

MP2/6-311++ G (d, p) and B3LYP/6-311++ G (2df, p) methods were found to be able to
predict the gas-phase acidities of various organic acids with a precision of 2.2 and 2.3 …

The p K a values of over 41 organic acids in dimethyl sulfoxide (DMSO) solution were
calculated using ab initio electronic structure methods at MP2 and MP4 levels of electron …

Over the years, several methods have been developed to effectively represent the chemical
behavior of solutes in solvents. The environmental effects arising due to solvation can …

Many approaches have been used to improve the accuracy of implicit solvent models
including solute cavity scaling, introducing explicit solvent molecules, and changing the …

Absolute single-ion solvation free energy is a very useful property for understanding solution
phase chemistry. The real solvation free energy of an ion depends on its interaction with the …

The present work reports the parameterization of the polarizable continuum model for
predicting the free energies of solvation for monovalent anions in acetonitrile and N, N …

In the past seven years, the SMD (Solvent Model Density) method has been widely used by
computational chemists. Thus, assessment on the reliability of this model for modeling …