Adsorption and desulfurization reaction mechanism of thiophene and its hydrogenated derivatives over NbC(001) and NbN(001): an ab initio DFT study

2014 ◽  
Vol 4 (8) ◽  
pp. 2550-2563 ◽  
Author(s):  
Eugenio Furtado de Souza ◽  
Teodorico C. Ramalho ◽  
Carlos Alberto Chagas ◽  
Ricardo Bicca de Alencastro
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Niobium Carbide ◽  
Dft Study ◽  
Reaction Pathways ◽  
Face Centered ◽  
Periodic Dft ◽  
Ab Initio Dft

Herein, we present periodic DFT-based calculations on the thiophene and its H-derivatives adsorption and reaction pathways over niobium carbide and nitride cubic face-centered (001) surfaces.

scholarly journals Ab initio DFT study of ideal shear strength of polytypes of silicon carbide

2008 ◽  
Vol 40 (1) ◽  
pp. 2-6 ◽  
Author(s):  
Y. Umeno ◽  
Y. Kinoshita ◽  
T. Kitamura
Keyword(s):  
Silicon Carbide ◽  
Shear Strength ◽  
Ab Initio ◽  
Dft Study ◽  
Ab Initio Dft

Homopairing Possibilities of the DNA Bases Cytosine and Guanine:  An ab Initio DFT Study

2005 ◽  
Vol 109 (46) ◽  
pp. 22045-22052 ◽  
Author(s):  
R. E. A. Kelly ◽  
Y. J. Lee ◽  
L. N. Kantorovich
Keyword(s):  
Ab Initio ◽  
Dna Bases ◽  
Dft Study ◽  
Ab Initio Dft

scholarly journals Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline

2007 ◽  
Vol 118 (1) ◽  
pp. 271-279 ◽  
Author(s):  
Alexander V. Gaenko ◽  
Ajitha Devarajan ◽  
Laura Gagliardi ◽  
Roland Lindh ◽  
Giorgio Orlandi
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Ab Initio Dft

scholarly journals Ionicity and birefringence of α-LiNH4SO4crystals: ab initio DFT study, X-ray spectroscopy measurements

RSC Advances ◽  
2017 ◽  
Vol 7 (12) ◽  
pp. 6889-6901 ◽  
Author(s):  
M. Ya. Rudysh ◽  
M. G. Brik ◽  
O. Y. Khyzhun ◽  
A. O. Fedorchuk ◽  
I. V. Kityk ◽  
...  
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
Experimental Studies ◽  
Dft Study ◽  
X Ray ◽  
Complex Approach ◽  
Ab Initio Dft

The structural, electronic properties and ionicity of the α-LiNH4SO4dielectric crystals are examined using a complex approach: experimental studies of X-ray spectroscopy and the first principles band structure techniques within a framework of DFT.

Reactivity properties of derivatives of 2-imidazoline: an ab initio DFT study

2001 ◽  
Vol 85 (4-5) ◽  
pp. 546-556 ◽  
Author(s):  
J. Cruz ◽  
L. M. R. Martínez-Aguilera ◽  
R. Salcedo ◽  
M. Castro
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Derivatives Of ◽  
Ab Initio Dft

Ab Initio and DFT Study of the Reaction Mechanism of Diformylketene with Formamide

2004 ◽  
Vol 108 (40) ◽  
pp. 8373-8377 ◽  
Author(s):  
M. Merced Montero-Campillo ◽  
Jesús Rodríguez-Otero ◽  
Enrique M. Cabaleiro-Lago
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Dft Study ◽  
Ab Initio And Dft
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