The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

The development of a smooth solvation potential from which analytic derivatives can be
derived is important for molecular applications that require geometry optimization and …

A thermodynamical cycle is proposed to calculate absolute p K a values for a Brönsted acid
in aqueous solution. The solvent (water) was represented by a dielectric using the …

A Langevin dipoles solvation model that can determine the entropies of transfer of
molecules from the gas phase to aqueous solution is developed and examined. This …

Abstract A Group Contribution Solvation (GCS) model was developed to calculate infinite
dilution activity coefficients (γ∞) based on modern computational chemistry. The GCS model …

The γ-butyrolactone acid (1) and two known compounds,(−)-isomuronic acid and the
tridepside gyrophoric acid, have been isolated from the lichen Punctelia microsticta. The …

Analytical energy gradients have been derived for an SM5-type solvation model based on
Hartree–Fock self-consistent reaction-field theory and CM2 atomic charges. The method is …

We present a systematic study on the contribution of the cavitation term to the solvation free
energy of a series of small neutral molecules. Different approaches to the calculation of the …

Isomeric radicals corresponding to hydrogen atom adducts to 2-hydroxypyridine (1) and 2-
(1H) pyridone (2) were investigated by neutralization-reionization mass spectrometry and …

A new and rigorous method for the fractional description of solvation and transfer free
energies is presented. The method is based on the use of the Miertus-Scrocco-Tomasi self …