An ab initio study of ethane conversion reactions on zeolites using the complete basis set composite energy method

2005 ◽  
Vol 229 (1-2) ◽  
pp. 77-85 ◽  
Author(s):  
Xiaobo Zheng ◽  
Paul Blowers
Keyword(s):  
Ab Initio ◽  
Energy Method ◽  
Basis Set ◽  
Ab Initio Study ◽  
Ethane Conversion ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Composite Energy

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.

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