Synthesis, FTIR, FT-Raman, UV–visible, ab initio and DFT studies on benzohydrazide

2011 ◽  
Vol 79 (3) ◽  
pp. 486-496 ◽  
Author(s):  
V. Arjunan ◽  
T. Rani ◽  
C.V. Mythili ◽  
S. Mohan
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
Uv Visible ◽  
Ab Initio And Dft ◽  
Ft Raman

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

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

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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