The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4‘-Dichloro-diphenyl-trichloroethane from ab Initio Electronic Structure Theory

2004 ◽  
Vol 108 (27) ◽  
pp. 5883-5893 ◽  
Author(s):  
Eric J. Bylaska ◽  
David A. Dixon ◽  
Andrew R. Felmy ◽  
Edoardo Aprà ◽  
Theresa L. Windus ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Dichloro Diphenyl Trichloroethane ◽  
Hydrolysis Of ◽  
Ab Initio Electronic Structure

Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from ab Initio Electronic Structure Theory

2010 ◽  
Vol 114 (46) ◽  
pp. 12269-12282 ◽  
Author(s):  
Eric J. Bylaska ◽  
Kurt R. Glaesemann ◽  
Andrew R. Felmy ◽  
Monica Vasiliu ◽  
David A. Dixon ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Free Energies ◽  
Degradation Reactions ◽  
Ab Initio Electronic Structure

Gas-Phase Acidities of Tetrahedral Oxyacids from ab Initio Electronic Structure Theory

2000 ◽  
Vol 104 (17) ◽  
pp. 4051-4057 ◽  
Author(s):  
James R. Rustad ◽  
David A. Dixon ◽  
James D. Kubicki ◽  
Andrew R. Felmy
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Gas Phase ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Ab Initio Electronic Structure
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