Hydrogen adsorption on doped graphene investigated by a DFT-based tight-binding method

2021 ◽  
Vol 33 (50) ◽  
pp. 504001
Author(s):  
Elizabeth Santos ◽  
Wolfgang Schmickler
Keyword(s):  
Hydrogen Adsorption ◽  
Tight Binding ◽  
Tight Binding Method ◽  
Doped Graphene

Development of Divide‐and‐Conquer Density‐Functional Tight‐Binding Method for Theoretical Research on Li‐Ion Battery

2018 ◽  
Vol 19 (4) ◽  
pp. 746-757 ◽  
Author(s):  
Chien‐Pin Chou ◽  
Aditya Wibawa Sakti ◽  
Yoshifumi Nishimura ◽  
Hiromi Nakai
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Divide And Conquer ◽  
Theoretical Research ◽  
Li Ion Battery ◽  
Tight Binding Method ◽  
Li Ion

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

Critique of the tight-binding method: Ideal vacancy and surface states

1981 ◽  
Vol 23 (8) ◽  
pp. 4063-4075 ◽  
Author(s):  
J. B. Krieger ◽  
Pinchus M. Laufer
Keyword(s):  
Tight Binding ◽  
Surface States ◽  
Tight Binding Method
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