Electronic Structure and Chemical Bonding in the OTi–N2Complexes: A Systematic ab Initio and DFT Study

2013 ◽  
Vol 117 (21) ◽  
pp. 4462-4471 ◽  
Author(s):  
Asma Marzouk ◽  
Bruno Madebène ◽  
M. Esmaïl Alikhani
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Chemical Bonding ◽  
Dft Study ◽  
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

scholarly journals Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2

2012 ◽  
Vol 190 ◽  
pp. 191-195 ◽  
Author(s):  
S.F. Matar ◽  
R. Pöttgen ◽  
A.F. Al Alam ◽  
N. Ouaini
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Chemical Bonding
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