Effect of van der Waals Interaction on the Geometric and Electronic Properties of DNA Nucleosides Adsorbed on Cu(111) Surface: A DFT Study

2013 ◽  
Vol 117 (22) ◽  
pp. 4669-4678 ◽  
Author(s):  
Diana Bogdan ◽  
Cristian Morari
Keyword(s):  
Electronic Properties ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Dft Study ◽  
Geometric And Electronic Properties

Chemisorption of benzene on Pt (1 1 1) surface: A DFT study with van der Waals interaction

2015 ◽  
Vol 637 ◽  
pp. 182-188 ◽  
Author(s):  
P.K. Ayishabi ◽  
K.G. Lakshmikanth ◽  
Raghu Chatanathodi
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Dft Study

Twisted MX2/MoS2heterobilayers: effect of van der Waals interaction on the electronic structure

Nanoscale ◽  
2017 ◽  
Vol 9 (48) ◽  
pp. 19131-19138 ◽  
Author(s):  
Ning Lu ◽  
Hongyan Guo ◽  
Zhiwen Zhuo ◽  
Lu Wang ◽  
Xiaojun Wu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Transition Metal Dichalcogenide ◽  
First Principles Study

A comprehensive first-principles study of the electronic properties of twisted 2D transition metal dichalcogenide (TMDC) heterobilayers MX2/MoS2(M = Mo, Cr, W; X = S, Se) with different rotation angles has been performed.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study

scholarly journals A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

2014 ◽  
Vol 97 (12) ◽  
pp. 4011-4018 ◽  
Author(s):  
Felipe A. La Porta ◽  
Lourdes Gracia ◽  
Juan Andrés ◽  
Júlio R. Sambrano ◽  
Jose A. Varela ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties

Ti decorated B8 as a potential hydrogen storage material: A DFT study with van der Waals corrections

2021 ◽  
Vol 765 ◽  
pp. 138277
Author(s):  
Pingping Liu ◽  
Yafei Zhang ◽  
Xiangjun Xu ◽  
Fangming Liu ◽  
Jibiao Li
Keyword(s):  
Hydrogen Storage ◽  
Van Der Waals ◽  
Dft Study ◽  
Hydrogen Storage Material ◽  
Storage Material
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