… 3D-RISM integral eq 2 with the KH closure (3D-RISM-KH theory) to … RISM calculations, the
bulk solvent susceptibility, χ αγ (r), was obtained from the dielectrically consistent RISM theory …

… solvation properties of biomolecules related to their functions. The replica RISM-KH-VM
molecular solvation theory … driven by 3D-RISM-KH mean solvation forces at gigantic outer time …

… use the 3D-RISM-KH molecular solvation theory calculated uncorrected solvation parameter,
the … Other 10 descriptors generated via the 3D-RISM-KH calculations are excess chemical …

… solvation free energy calculations using this theory. The choice of correct force field parameters
is quintessential for the success of 3D-RISM theory, … Our best prediction of the solvation …

… We also compared the predictions of the 3D-RIMS-KH theory with the UC for the solvation
free energy in octanol and hydration free energy as well as for the partition coefficient with the …

… in the 3D-RISM-KH theory, followed by the prediction of solvation energy in DMSO in the
second one. The third section deals with the transition metal solvation with DMSO molecules. …

… In this work, we strive to provide the best possible solution for calculating solvation free
energy using the 3D-RISM-KH theory in terms of force-field parameters and atomic charges …

… -RISM-KH) molecular theory of solvation 17,18 developed in our group. The statistical–mechanical
3D-RISM-KH theory of solvation has been employed to study the solvation structure …

… To illustrate the capability of our combination of the 3D-RISM-KH theory with KS-DFT, we
present here preliminary results of the benchmark calculations for a set of simple molecules …

… Since the inception of this theory, it has progressed into the … The applications of this theory
are no longer bound to solvation … on the theoretical engine of 3D-RISM-KH followed by …