Computational study of the CH4+ OH ? CH3+ H2O reaction using ab initio and density functional theory methods

1996 ◽  
Vol 92 (19) ◽  
pp. 3467 ◽  
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

A Proposed Mechanism of [closo-CB11H12]- Formation by Dichlorocarbene Insertion Into [nido-B11H14]-. A Computational Study by Density Functional Theory

2003 ◽  
Vol 68 (3) ◽  
pp. 644-662 ◽  
Author(s):  
Pawel Rempala ◽  
Josef Michl
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Plausible Mechanism

A plausible mechanism is proposed for the insertion of dichlorocarbene into [nido-B11H14]- to yield [closo-CB11H12]- and is supported by the results of density functional theory and ab initio calculations.

scholarly journals Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles

Molecules ◽  
2021 ◽  
Vol 26 (7) ◽  
pp. 1947
Author(s):  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Vapor Phase ◽  
Density Functional ◽  
Computational Study ◽  
Geometry Optimization ◽  
The Other ◽  
Functional Theory ◽  
Electron Spectra

After geometry optimization, the electron spectra of indole and four azaindoles are calculated by density functional theory. Available experimental photoemission and excitation data for indole and 7-azaindole are used to compare with the theoretical values. The results for the other azaindoles are presented as predictions to help the interpretation of experimental spectra when they become available.

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