Solvation thermodynamics of organic molecules by the molecular integral equation theory : approaching chemical accuracy

Ratkova, Ekaterina L. and Palmer, David S. and Fedorov, Maxim V. (2015) Solvation thermodynamics of organic molecules by the molecular integral equation theory : approaching chemical accuracy. Chemical Reviews, 115 (13). 6312–6356. ISSN 0009-2665

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    Abstract

    The integral equation theory (IET) of molecular liquids has been an active area of academic research in theoretical and computational physical chemistry for over 40 years because it provides a consistent theoretical framework to describe the structural and thermodynamic properties of liquid-phase solutions. The theory can describe pure and mixed solvent systems (including anisotropic and nonequilibrium systems) and has already been used for theoretical studies of a vast range of problems in chemical physics / physical chemistry, molecular biology, colloids, soft matter, and electrochemistry. A consider- able advantage of IET is that it can be used to study speci fi c solute − solvent interactions, unlike continuum solvent models, but yet it requires considerably less computational expense than explicit solvent simulations.