Ab initio and DFT calculations of benzaldoxime elimination kinetics in the gas phase

2008 ◽  
Vol 108 (10) ◽  
pp. 1735-1741 ◽  
Author(s):  
Jose R. Mora ◽  
Tania Cordova ◽  
Gabriel Chuchani
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Elimination Kinetics ◽  
Ab Initio And Dft

The molecular structure of using gas-phase electron diffraction and ab initio and DFT calculations

2007 ◽  
Vol 692 (5) ◽  
pp. 1161-1167 ◽  
Author(s):  
Derek A. Wann ◽  
Sarah L. Hinchley ◽  
Heather E. Robertson ◽  
Matthew D. Francis ◽  
John F. Nixon ◽  
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Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Gas Phase Electron Diffraction ◽  
Ab Initio And Dft

scholarly journals Molecular structures of the 1,6-disubstituted triptycenes Sb2(C6F4)3and Bi2(C6F4)3using gas-phase electron diffraction and ab initio and DFT calculations

2006 ◽  
pp. 1654-1659 ◽  
Author(s):  
Derek A. Wann ◽  
Sarah L. Hinchley ◽  
Heather E. Robertson ◽  
Nahalah A. A. Al-Jabar ◽  
Alan G. Massey ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Molecular Structures ◽  
Gas Phase Electron Diffraction ◽  
Ab Initio And Dft

Heats of formation of cyano derivatives from ab initio and DFT calculations

2010 ◽  
Vol 955 (1-3) ◽  
pp. 42-46 ◽  
Author(s):  
Yubo Li ◽  
Wenfeng Zhou ◽  
Jiaheng Zhang ◽  
Runhua Lu ◽  
Haixiang Gao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Heats Of Formation ◽  
Ab Initio And Dft
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