Ab-initio and DFT Study of the Molecular Mechanisms of SO3and SOCl2Reactions with Water in the Gas Phase

2004 ◽  
Vol 108 (16) ◽  
pp. 3642-3649 ◽  
Author(s):  
Stanislav K. Ignatov ◽  
Petr G. Sennikov ◽  
Alexey G. Razuvaev ◽  
Otto Schrems
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Mechanisms ◽  
Dft Study ◽  
Ab Initio And Dft

scholarly journals Ab initio and DFT Study of the Molecular Mechanisms of SO3 and SOCl2 Reactions with Water in the Gas Phase.

ChemInform ◽  
2004 ◽  
Vol 35 (25) ◽  
Author(s):  
Stanislav K. Ignatov ◽  
Petr G. Sennikov ◽  
Alexey G. Razuvaev ◽  
Otto Schrems
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Mechanisms ◽  
Dft Study ◽  
Ab Initio And Dft

Protonation of Cubane in the Gas Phase: A High-Level Ab Initio and DFT Study

2003 ◽  
Vol 42 (9) ◽  
pp. 1044-1046 ◽  
Author(s):  
José-Luis M. Abboud ◽  
Ilmar A. Koppel ◽  
Juan Z. Dávalos ◽  
Peeter Burk ◽  
Ivar Koppel ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Dft Study ◽  
High Level ◽  
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

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

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
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