Calculation of Solvation Free Energies with DCOSMO-RS

The concept of dielectric continuum models has turned out to be very fruitful for the qualitative description of solvation effects in quantum chemical calculations, although from a theoretical perspective its basis is questionable, at least if applied to polar solvents, because the electrostatic nea...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (21), p.5439-5445
Hauptverfasser:	Klamt, Andreas, Diedenhofen, Michael
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!