ISSN:
0948-5023
Keywords:
Solvation
;
Computer simulation
;
Continuum models
;
Discrete methods
;
Quantum mechanics-molecular mechanics methods
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s0089460020001
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