CHAPTER 6: Solvation Free Energy by 3D-RISM-KH Theory

The statistical mechanics-based 3D-RISM-KH molecular solvation theory has proven to be an essential part of a multiscale modelling framework covering a vast region of molecular simulation techniques. The successful applications range from the small-molecule solvation energy to the bulk phase behaviour of polymers, macromolecules, etc. Significant developments have been made in applying this theory to predicting physical and chemical properties beyond an aqueous medium. A brief review of applications of the theory in predicting solvation free energy and molecular permeability is presented.