Ab initio and DFT studies on the elimination kinetics 2-substituted ethyl N,N-dimethylcarbamates [(CH3)2NCOOCH2CH2Z, Z=CH2C6H5, C6H5, C(CH3)CH2] in the gas phase

2006 ◽  
Vol 764 (1-3) ◽  
pp. 201-204 ◽  
Author(s):  
Carlos J. Marcano B ◽  
M. Loroño ◽  
Tania Córdova ◽  
Gabriel Chuchani
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Dft Studies ◽  
Elimination Kinetics ◽  
Ab Initio And Dft

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

Ab initio and DFT studies on tautomerism of indazole in gaseous and aqueous phases

2004 ◽  
Vol 686 (1-3) ◽  
pp. 83-89 ◽  
Author(s):  
K. Anandan ◽  
P. Kolandaivel ◽  
R. Kumaresan
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
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 ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Gas Phase Electron Diffraction ◽  
Ab Initio And Dft

Interaction of N2O with Ag+ ion-exchanged zeolites: an FT-IR spectroscopy and quantum chemical ab initio and DFT studies

2003 ◽  
Vol 201 (1-2) ◽  
pp. 237-246 ◽  
Author(s):  
N.U Zhanpeisov ◽  
G Martra ◽  
W.S Ju ◽  
M Matsuoka ◽  
S Coluccia ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Dft Studies ◽  
Ft Ir ◽  
Ab Initio And Dft ◽  
Ft Ir Spectroscopy

Gas Phase Elimination Kinetics of Methyl Mandelate: Experimental and DFT Studies

2009 ◽  
Vol 113 (44) ◽  
pp. 12157-12162 ◽  
Author(s):  
Alexandra Rotinov ◽  
Luz Escalante ◽  
Beatriz Ramirez ◽  
Desiree Pereira ◽  
Tania Córdova ◽  
...  
Keyword(s):  
Gas Phase ◽  
Dft Studies ◽  
Elimination Kinetics ◽  
Kinetics Of ◽  
Phase Elimination

Ab initio and DFT studies of the spin–orbit and spin–spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds

2011 ◽  
Vol 13 (15) ◽  
pp. 6970 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Masahiro Kitagawa ◽  
...  
Keyword(s):  
Ab Initio ◽  
Zero Field ◽  
Spin Orbit ◽  
Dft Studies ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Ab Initio And Dft
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