… (r), which is referred to as the 3D-RISM/KH theory, yields the 3D- distribution function g
urn:x-… molecules. It has been shown that the solvation free energy for the 3D-RISM/KH theory is …

… the 3D-RISM-KH molecular solvation theory in modeling the liquid state of seven heterocyclic
ring systems containing N, O, and/or S atoms. The molecules … the 3D-RISM-KH computed …

… The 3D-RISM-KH-based postprocessing methodology employed in this study allows the
computationally efficient assessment of how different solvation factors affect structural balance …

… even feasible for molecular simulations. In particular, the 3D-RISM-KH theory has been
extensively validated against experimental data for solvation thermochemistry, conformational …

… The reference interaction site model (RISM) of liquids is based on first principle statistical
mechanics of molecular solvation theory. The theoretical framework of RISM was established in …

… With the partial molar volume correction (or the UC term) re-parameterized accordingly, the
3DRISM-KH theory also provides an excellent agreement with the experimental data for the …

… with the KH (3D-RISM-KH) molecular theory of solvation properly accounts for chemical
functionalities by representing in a single formalism both electrostatic and non-polar features of …

… RISM for modeling the solvation effects of large molecules has encouraged the use of more
advanced 3D version of RISM theory in … , we performed 3D-RISM calculations with KH, HNC, …

… In this work we introduce 3D-RISM as a practical method to calculate solvation enthalpies and
… (even for KH, UC is better). We also recommend against PC+ /3D-RISM for KH, due to the …

… RISM-KH molecular solvation theory (1D and 3D) to liquid acetonitrile as solvent. The RISM-HNC
theory … parameters in predicting solvation structure, energy, and solvate formation with …