Solvent Design Using a Quantum Mechanical Continuum Solvation Model

2006 ◽  
Vol 45 (3) ◽  
pp. 1128-1140 ◽  
Author(s):  
T. J. Sheldon ◽  
M. Folić ◽  
C. S. Adjiman
Keyword(s):  
Quantum Mechanical ◽  
Continuum Solvation ◽  
Solvation Model ◽  
Continuum Solvation Model ◽  
Solvent Design

Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian

2007 ◽  
Vol 29 (4) ◽  
pp. 578-587 ◽  
Author(s):  
Flavio Forti ◽  
Xavier Barril ◽  
F. Javier Luque ◽  
Modesto Orozco
Keyword(s):  
Continuum Solvation ◽  
Solvation Model ◽  
Continuum Solvation Model

Prediction of the pKaof Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF

1998 ◽  
Vol 102 (33) ◽  
pp. 6706-6712 ◽  
Author(s):  
Gerrit Schüürmann ◽  
Maurizio Cossi ◽  
Vincenzo Barone ◽  
Jacopo Tomasi
Keyword(s):  
Ab Initio ◽  
Carboxylic Acids ◽  
Continuum Solvation ◽  
Solvation Model ◽  
Continuum Solvation Model
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