Fluoride-Induced Elimination of Ethyl Fluoride. The Importance of High-Level Optimizations in ab Initio and DFT Studies

1995 ◽  
Vol 60 (3) ◽  
pp. 488-489 ◽  
Author(s):  
Scott Gronert ◽  
Grant N. Merrill ◽  
Steven R. Kass
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
High Level ◽  
Ab Initio And Dft ◽  
Ethyl Fluoride

Structural and electronic properties of boron-doped lithium clusters: Ab initio and DFT studies

2007 ◽  
Vol 28 (10) ◽  
pp. 1677-1684 ◽  
Author(s):  
Ying Li ◽  
Di Wu ◽  
Zhi-Ru Li ◽  
Chia-Chung Sun
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Dft Studies ◽  
Boron Doped ◽  
Structural And Electronic Properties ◽  
Lithium Clusters ◽  
Ab Initio And Dft

Ab initio and DFT studies on the structure and binding interaction of M+CO2 (M=Sc,Ti,…,Zn)

1999 ◽  
Vol 300 (3-4) ◽  
pp. 351-358 ◽  
Author(s):  
Hong-Jun Fan ◽  
Chun-Wan Liu
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
Binding Interaction ◽  
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

Evolution of the structures and stabilities of boron-doped lithium cluster cations: ab initio and DFT studies

2009 ◽  
Vol 11 (27) ◽  
pp. 5703 ◽  
Author(s):  
Ying Li ◽  
Yong-Jun Liu ◽  
Di Wu ◽  
Zhi-Ru Li
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
Boron Doped ◽  
Lithium Cluster ◽  
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

The torsional potential in 2,2′-bipyrrole revisited: High-level ab initio and DFT results

2005 ◽  
Vol 411 (4-6) ◽  
pp. 321-326 ◽  
Author(s):  
J.C. Sancho-Garcı́a ◽  
A. Karpfen
Keyword(s):  
Ab Initio ◽  
Torsional Potential ◽  
High Level ◽  
Ab Initio And Dft

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

Structure and conformational stability of XC(O)OY (X, Y=F and Cl) molecules – ab initio and DFT studies

1999 ◽  
Vol 488 (1-3) ◽  
pp. 113-123 ◽  
Author(s):  
P. Kolandaivel ◽  
S. Arulmozhiraja
Keyword(s):  
Ab Initio ◽  
Conformational Stability ◽  
Dft Studies ◽  
Ab Initio And Dft

A high-resolution infrared study of five bands of 1,2,5-thiadiazole in the range 750–1250cm−1, together with ab initio and DFT studies

2005 ◽  
Vol 233 (2) ◽  
pp. 256-268 ◽  
Author(s):  
F. Hegelund ◽  
R. Wugt Larsen ◽  
R.A. Aitken ◽  
M.H. Palmer
Keyword(s):  
High Resolution ◽  
Ab Initio ◽  
Dft Studies ◽  
Infrared Study ◽  
Ab Initio And Dft
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