The present review is centered on methodological issues on continuum solvation models, with a perspective focused on the most recent developments. The body of the theory developed in the first 30 years of the “modern” solvation methods is summarized, giving emphasis to those aspects that are at the basis of all recent extensions and reformulations of the model. Some among them were already considered in the previous reviews, reflecting, however, the provisional state of the methodological elaboration, now accomplished; others correspond to new entries in the theory.
Quantum Mechanical continuum solvation models / J., Tomasi; B., Mennucci; Cammi, Roberto. - In: CHEMICAL REVIEW. - ISSN 0191-4170. - 105(2005), pp. 2999-3093. [10.1021/cr9904009]
Quantum Mechanical continuum solvation models
CAMMI, Roberto
2005
Abstract
The present review is centered on methodological issues on continuum solvation models, with a perspective focused on the most recent developments. The body of the theory developed in the first 30 years of the “modern” solvation methods is summarized, giving emphasis to those aspects that are at the basis of all recent extensions and reformulations of the model. Some among them were already considered in the previous reviews, reflecting, however, the provisional state of the methodological elaboration, now accomplished; others correspond to new entries in the theory.| File | Dimensione | Formato | |
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