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Selected features of the polarizable continuum model for the representation of solvation
Author(s) -
Tomasi Jacopo
Publication year - 2011
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.54
Subject(s) - solvation , statistical physics , polarizability , quantum , ab initio , representation (politics) , computer science , polarizable continuum model , computational model , formalism (music) , implicit solvation , theoretical physics , computational chemistry , molecular mechanics , molecule , theoretical computer science , quantum mechanics , physics , chemistry , algorithm , art , politics , political science , law , visual arts , musical
The characteristics of a computational method addressing the description of solvent effects are here presented in a concise way, by selecting for the presentation a topic of large interest, i.e., the electronic, electric, and magnetic properties of molecules. The selection of these properties imposes a choice on the computational methods. They must be of quantum ab initio nature, and possibly treated at a high level of the quantum theory. In such a framework, continuum models are more adequate than the alternative models based on a discrete description of the solvent, because of the high computational cost associated with discrete models coupled to high quantum mechanics levels. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 855–867 DOI: 10.1002/wcms.54 This article is categorized under: Molecular and Statistical Mechanics > Molecular Interactions