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Theoretical Methods for the Representation of Solvent

Research paper by Modesto Orozco, Cristobal Alhambra, Xavier Barril, José M. López, María A. Busquets, Francisco J. Luque

Indexed on: 05 Mar '96Published on: 05 Mar '96Published in: Journal of Molecular Modeling



Abstract

A review of the theoretical approaches for the representation of the solvent effect on molecular structure and reactivity is presented. The main characteristics of the different methods available for the description of solvation phenomena are outlined. The advantages and shortcomings of the computational approaches are discussed. Comparison of the different methodologies might help a non-expert user select the most suitable method for the treatment of a particular system in solution.