Structure of the self-trapped hole in the NaCl crystal: An ab initio periodic HF/DFT study

2009 ◽  
Vol 129 (12) ◽  
pp. 1937-1940 ◽  
Author(s):  
A.Yu. Kuznetsov ◽  
A.B. Sobolev ◽  
A.S. Makarov ◽  
M.A. Botov
Keyword(s):  
Ab Initio ◽  
The Self ◽  
Dft Study

Aromatic Excimers: Ab Initio and TD-DFT Study

2012 ◽  
Vol 9 (1) ◽  
pp. 847-856 ◽  
Author(s):  
Maciej Kołaski ◽  
C. R. Arunkumar ◽  
Kwang S. Kim
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Td Dft

Could the increased structural versatility imposed by non-halogen ligands bring something new for polynuclear superhalogens? A case study on binuclear [Mg2L5]− (L = –OH, –OOH and –OF) anions

2017 ◽  
Vol 19 (39) ◽  
pp. 26986-26995 ◽  
Author(s):  
Ru-Fang Zhao ◽  
Le Yu ◽  
Fu-Qiang Zhou ◽  
Jin-Feng Li ◽  
Bing Yin
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Structural Versatility

A combined ab initio and DFT study is performed in this work to explore the superhalogen properties of polynuclear structures based on the ligands of –OH, –OOH and –OF.

scholarly journals First principles DFT study of interstitial hydrogen and oxygen atoms in the MAX phase Ti2AlN

RSC Advances ◽  
2017 ◽  
Vol 7 (60) ◽  
pp. 37852-37857 ◽  
Author(s):  
Francesco Colonna ◽  
Christian Elsässer
Keyword(s):  
Ab Initio ◽  
Corrosion Protection ◽  
First Principles ◽  
Dft Study ◽  
Max Phase ◽  
Oxygen Absorption ◽  
Protection Potential ◽  
And Diffusion ◽  
Interstitial Hydrogen ◽  
Oxygen Atoms

We model hydrogen and oxygen absorption and diffusion in Ti2AlN via ab initio simulations to assess its corrosion protection potential.

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 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
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