Chapter 9: 3D-RISM-KH Molecular Solvation Theory

The 3D-RISM-KH molecular solvation theory originates from first principles statistical mechanics calculations on a hard sphere model for molecular fluids. Since the inception of this theory, it has progressed into the extremely complex domains of (bio)chemical and materials sciences. The applications of this theory are no longer bound to solvation structure generations alone but can be applied to interfacial processes, drug development, protein folding, complex biomolecules (e.g. lignin, carbon nano crystals), to name a few. In this chapter, we provide a brief background on the theoretical engine of 3D-RISM-KH followed by examples of applications over a broad range of chemistry problems.