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

Tools

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 (https://doi.org/10.1021/cr5000283)

[thumbnail of Ratkova-etal-CR-2015-Solvation-thermodynamics-of-organic-molecules-by-the-molecular-integral-equation]
Preview
 Text. Filename: Ratkova_etal_CR_2015_Solvation_thermodynamics_of_organic_molecules_by_the_molecular_integral_equation.pdf
Accepted Author Manuscript
Download (9MB)| Preview

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.

ORCID iDs

Ratkova, Ekaterina L., Palmer, David S. ORCID logoORCID: https://orcid.org/0000-0003-4356-9144 and Fedorov, Maxim V.;
CORE (COnnecting REpositories)