THEORETICAL METHODS FOR THE REPRESENTATION OF SOLVENT

Authors
OROZCO M ALHAMBRA C BARRIL X LOPEZ JM BUSQUETS MA LUQUE FJ
Citation
M. Orozco et al., THEORETICAL METHODS FOR THE REPRESENTATION OF SOLVENT, JOURNAL OF MOLECULAR MODELING, 2(1), 1996, pp. 1-15
Citations number
202
Categorie Soggetti
Biophysics,Biology,Chemistry
Journal title
JOURNAL OF MOLECULAR MODELING
ISSN journal
16102940 → ACNP
Volume
2
Issue
1
Year of publication
1996
Pages
1 - 15
Database
ISI
SICI code
1610-2940(1996)2:1<1:TMFTRO>2.0.ZU;2-A
Abstract
A review of the theoretical approaches for the representation of the s olvent effect on molecular structure and reactivity is presented. The main characteristics of the different methods available for the descri ption of solvation phenomena are outlined. The advantages and shortcom ings of the computational approaches are discussed. Comparison of the different methodologies might help a non-expert user select the most s uitable method for the treatment of a particular system in solution.