An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory

2019 ◽  
Vol 123 (39) ◽  
pp. 8460-8475 ◽  
Author(s):  
Tosaporn Sattasathuchana ◽  
Peng Xu ◽  
Mark S. Gordon
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Solvent Effects ◽  
Potential Method ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Effective Fragment Potential ◽  
Explicit Solvent ◽  
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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