We have employed computational protocols to determine the differential solvation free
energy in water of oxonium and ammonium ions. We have focused our analysis on pairs of …

The free energy, energy, and entropy of solvation, relative to the pure liquid, are analyzed.
By a coupling parameter integration it is shown that only averages over the solute–solvent …

The method used previously to calculate the free energy of transfer ΔG° t of the solvated
proton from water into methanol+ water mixtures is applied to mixtures of water with acetone …

A new least-squares method based on cluster ion data and well-known bulk constraints has
been used to determine the singleion bulk solvation enthalpies of a set of monovalent ions …

On the basis of mass spectrometric measurements, the Gibbs energies Δ G x, y; x-1, y+ 1 for
successive ligand exchange equilibria MW x A y++ A⇄ MW x-1A y+ 1++ W (W= H2O, A …

One of us has recently coauthored a paper on the relationship of the Gibbs free energies of
transfer of ions from water into nonaqueous solvents with certainproperties of the solvents …

The solvation of a particle in water, whether a ''foreign''particle or a molecule of water, is
expressed in terms of a non‐hydrogen‐bonding contribution to the pair potential and a …

A method is presented that uses integral equation theory to determine analytic temperature
derivatives of the radial distribution functions. It is illustrated by studying the solvation …

The solvation of the lithium and sodium ions in dimethyl sulfoxide solution was theoretically
investigated using ab initio calculations coupled with the hybrid cluster-continuum model, a …

Ions are ubiquitous in chemical, technological, ecological and biological processes.
Characterizing their role in these processes requires in the first place the evaluation of the …