Absolute solvation free energy of Li+ and Na+ ions in dimethyl sulfoxide solution: A theoretical ab initio and cluster-continuum model study

2005 ◽  
Vol 123 (7) ◽  
pp. 074508 ◽  
Author(s):  
Eduard Westphal ◽  
Josefredo R. Pliego
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Dimethyl Sulfoxide ◽  
Continuum Model ◽  
Solvation Free Energy ◽  
Dimethyl Sulfoxide Solution ◽  
Model Study ◽  
Na Ions

Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale

2015 ◽  
Vol 17 (40) ◽  
pp. 26745-26755 ◽  
Author(s):  
Nathalia F. Carvalho ◽  
Josefredo R. Pliego
Keyword(s):  
Free Energy ◽  
Dimethyl Sulfoxide ◽  
Electrostatic Potential ◽  
Lithium Ion ◽  
Solvation Free Energy ◽  
Energy Scale ◽  
Ion Solvation ◽  
Theory Calculation

A solvation free energy scale excluding the net electrostatic potential inside the solute cavity is presented.

Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy

2001 ◽  
Vol 23 (2) ◽  
pp. 214-221 ◽  
Author(s):  
Olgun Guvench ◽  
Jörg Weiser ◽  
Peter Shenkin ◽  
István Kolossváry ◽  
W. Clark Still
Keyword(s):  
Free Energy ◽  
Continuum Model ◽  
Solvation Free Energy
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