scholarly journals Periodic continuum solvation model integrated with first-principles calculations for solid surfaces

2017 ◽  
Vol 27 (2) ◽  
pp. 283-288 ◽  
Author(s):  
Wen-Jin Yin ◽  
Matthias Krack ◽  
Xibo Li ◽  
Li-Zhen Chen ◽  
Li-Min Liu
Keyword(s):  
First Principles ◽  
Solid Surfaces ◽  
First Principles Calculations ◽  
Continuum Solvation ◽  
Solvation Model ◽  
Continuum Solvation Model

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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