… and theoretical aspects of solvation thermodynamics followed by a brief … Thermodynamic
calculations within RISM will be overviewed in section 5, where we will focus on new solvation …

… The statistical thermodynamics of solution has evolved … Integral equation theories, 3-11 and
molecular dynamics, 12-18 … for pure liquids and the solvation of nonpolar and polar species. …

… We analyze the thermodynamic functions of solvation, especially the partial molar volumes
of individual ions at infinite dilution. Special attention is paid to information contained in the …

… Integral equation theory … This is done by exploiting the self-consistent nature of the
integral equation theory; that is, we set up equations involving the derivatives and solve them …

… liquid perturbation theory predictions, thereby clarifying the physical significance and
interrelationship of various solvation thermodynamic quantities. Finally, we combine theoretical, …

… integral equation theory to describe the essential structural features of liquid water around a
polar molecule … points r, where α is an interaction site within the water solvent molecule. The …

… -RISM-HNC integral equation. In the present paper, the accuracy of the 3d-RISM-HNC integral
equation is examined by comparing the calculated excess solvation free energy at infinite …

… apply the term solvation in a more general sense. Instead of speaking about "a solute being
solvated by a solvent," we shall be talking about “a molecule being solvated by a medium," ie…

… the solvation thermodynamics and other solvation properties … The nature of the charge affects
several aspects of solvation, … The ion solvation is energy driven, as expected for the nature …

… solvation thermodynamics of cis- and Zmzir-ZV-methylacetamide is studiedby integral
equation theories and molecular … for polar systems, the solvation free energy derived from the …