… Here we apply the 3D-RISM-KH solvation theory to study adsorption and selectivity of CO 2
and CH 4 gases by MIL-47 – a metal organic framework consisting of infinite chains of corner…

… , the use of approximate 3D RISM theory has many advantages … Since EC-RISM-HNC and
KH theories with the MP2 (and HF … property prediction of solvated drug molecules: what have …

… The objective of this study is to explore validity of the molecular solvation theory-based
partition coefficient calculation method in predicting skin permeability. To this effect, we have …

… solvation methods, such as molecular simulation and the continuum model. Here, we review
the basics of the 3D-RISM theory and methods of molecular … by 3D-RISM-KH theory. PB …

… In this manuscript, we have benchmarked the performance of the 3D-RISM-KH molecular
solvation theory in predicting the solvation free energy of organic solutes in liquid aliphatic …

… The 3D-RISM theory targets the solvation of infinitely diluted solute molecules and uses
an … To the best of our knowledge, the KH closure is most widely used for the RISM study …

… individual water and ion molecules. The most widely-adopted … and the related
Kovalenko–Hirata (KH) 84 and partial series … In 3D-RISM, grid spacings of 0.25–0.5Å with a …

… /3D-RISM-KH method to study the solvation … 3D distribution of solvent sites (described
as rigid molecules) around the solute molecule, which is obtained (12) by the standard 3D-RISM …

… In this article, we combine MD simulation and 3D-RISM-KH to study the solvation structure
and thermodynamics of CNC in electrolyte solution. We first analyze the structural changes, …

… , are a natural route for testing quantitative theoretical approaches. In this article, … molecular
dynamics (MD) simulation, the three-dimensional reference interaction site model (3D-RISM), …