scholarly journals Ab initio and DFT Study for the Internal Rotations of Cyclopropyldifluoroborane Molecule

2006 ◽  
Vol 50 (4) ◽  
pp. 291-297
Author(s):  
Gyeong-Lee Kim ◽  
Jeong-Gyeong Lee
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Internal Rotations ◽  
Ab Initio And Dft

scholarly journals Ab Initio and DFT Study of the Conformational Energy Hypersurface of Cyclic Gly-Gly-Gly

2009 ◽  
Vol 113 (40) ◽  
pp. 10818-10825 ◽  
Author(s):  
Rodrigo D. Tosso ◽  
Miguel A. Zamora ◽  
Fernando D. Suvire ◽  
Ricardo D. Enriz
Keyword(s):  
Ab Initio ◽  
Conformational Energy ◽  
Dft Study ◽  
Energy Hypersurface ◽  
Ab Initio And Dft

Ab initio and DFT study of the dipole (hyper) polarizabilities of p-nitrophenylphosphine molecule

2012 ◽  
Vol 12 (4-6) ◽  
pp. 407-421
Author(s):  
Johan Urdaneta ◽  
Yaneth Bermúdez ◽  
Ricardo Bracho ◽  
Roxana Moreno ◽  
Humberto Soscún
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Ab Initio And Dft

Ab Initio and DFT Study of the Geometric Structures and Static Dipole (Hyper)polarizabilities of Aromatic Anions

2005 ◽  
Vol 109 (45) ◽  
pp. 10380-10387 ◽  
Author(s):  
O. Castellano ◽  
Y. Bermúdez ◽  
M. Giffard ◽  
G. Mabon ◽  
N. Cubillán ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Geometric Structures ◽  
Aromatic Anions ◽  
Ab Initio And Dft

Ab initio and DFT study of31P-NMR chemical shifts of sphingomyelin and dihydrosphingomyelin lipid molecule

2009 ◽  
Vol 109 (15) ◽  
pp. 3685-3693 ◽  
Author(s):  
K. Sugimori ◽  
H. Kawabe ◽  
H. Nagao ◽  
K. Nishikawa
Keyword(s):  
Ab Initio ◽  
Chemical Shifts ◽  
Dft Study ◽  
Lipid Molecule ◽  
Nmr Chemical Shifts ◽  
Ab Initio And Dft

Ab Initio and DFT Study of the Influence of the Allene Group on the Diels–Alder Reaction

2004 ◽  
Vol 15 (4) ◽  
pp. 323-326 ◽  
Author(s):  
M. Luisa Ferreiro ◽  
Jesús Rodríguez-Otero ◽  
Enrique M. Cabaleiro-Lago
Keyword(s):  
Ab Initio ◽  
Alder Reaction ◽  
Diels Alder ◽  
Dft Study ◽  
Diels Alder Reaction ◽  
Ab Initio And Dft

Interactions of the “piano-stool” [ruthenium(II) (η6-arene)(en)CL]+complexes with water and nucleobases; ab initio and DFT study

2009 ◽  
Vol 30 (12) ◽  
pp. 1758-1770 ◽  
Author(s):  
Zdeněk Futera ◽  
Julia Klenko ◽  
Judit E. Šponer ◽  
Jiří Šponer ◽  
Jaroslav V. Burda
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Ab Initio And Dft

Intrinsic band gap in semiconductor oxides and Ti-silicalite: ab initio and DFT study

2004 ◽  
Vol 30 (1) ◽  
pp. 121-132 ◽  
Author(s):  
N. U. Zhanpeisov ◽  
K. Tsujimaru ◽  
M. Anpo
Keyword(s):  
Ab Initio ◽  
Band Gap ◽  
Dft Study ◽  
Semiconductor Oxides ◽  
Ab Initio And Dft
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