… integral equations. Different from our previous study [T. Yagi and H. … the solvation
thermodynamics of Lennard-Jones fluids. Compared to the modified Benedict–Webb–Rubin …

… site model (RISM) theory. RISM theory is an integral equation theory for molecular liquids, in
… in the solvation free energy of the integral equation theory, and an improvement in the RISM …

… solvation properties involving more than one solvent species. Here, we present an extension
to grid inhomogeneous solvation theory (… , we compute the solvation energy as well as first …

… RISM) integral equation theory is reviewed in the context of applying it as … solvation model
for calculating pressure-dependent thermodynamic and spectroscopic properties of molecules …

… We begin by assuming that all molecules are monatomic and that the solute is solvated at
the infinite dilution limit. The Ornstein–Zernike (OZ) equation between the solvent atoms is …

… , molecular quasichemical theory (QCT), enables practical calculations and also provides a
conceptual framework for molecular … an ill-conditioned statistical thermodynamic problem; (b) …

… the localization and analysis of thermodynamic properties around the molecule of interest, …
in the local thermodynamic properties of the different compounds solvated in water and …

… energy methods such as thermodynamic integration (TI). … molecules whose solvation free
energies are close to evenly distributed from 2 kcal/mol to −17 kcal/mol and obtain solvation …

… This work deals with the solvation thermodynamics of systems containing extreme … dependence
of relevant solvation properties from a rigorous molecular-based theoretical viewpoint. It …

… integral equation theory of condensed phase fluids and solutions that dates back to the 1950s;
(2,7) it has elements in common with the density-functional theory … and thermodynamics of …