Chemical Processes in Solution Studied by an Integral Equation Theory of Molecular Liquids

Abstract

Abstract A variety of chemical processes in solution is explored theoretically by means of the extended RISM equation, an integral equation theory of molecular liquids. The chemical processes include the classical problem of ion hydration, solvent induced electronic structure change and chemical reactivity in solution, protein folding, and dynamics of solvent as well as solvated ions. A special emphasis is laid on the ability of the theory to account for chemical specificities of molecules, which is crucial for any chemical processes in solution.