Predicting Temperature-Dependent Solid Vapor Pressures of Explosives and Related Compounds Using a Quantum Mechanical Continuum Solvation Model

2013 ◽  
Vol 117 (9) ◽  
pp. 2035-2043 ◽  
Author(s):  
Sufian Alnemrat ◽  
Joseph P. Hooper
Keyword(s):  
Quantum Mechanical ◽  
Vapor Pressures ◽  
Continuum Solvation ◽  
Temperature Dependent ◽  
Solvation Model ◽  
Continuum Solvation Model ◽  
Related Compounds ◽  
Explosives And Related Compounds

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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