Molecular structure, conformational analysis and charge distribution of pralidoxime: Ab initio and DFT studies

2002 ◽  
Vol 89 (3) ◽  
pp. 135-146 ◽  
Author(s):  
Alexandre T. Castro ◽  
Jose D. Figueroa-Villar
Keyword(s):  
Molecular Structure ◽  
Conformational Analysis ◽  
Ab Initio ◽  
Charge Distribution ◽  
Dft Studies ◽  
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

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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