Solvent/co-solvent effects on the electronic properties and adsorption mechanism of anticancer drug Thioguanine on Graphene oxide surface as a nanocarrier: Density functional theory investigation and a molecular dynamics

2017 ◽  
Vol 422 ◽  
pp. 1030-1041 ◽  
Author(s):  
Zohre Hasanzade ◽  
Heidar Raissi
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Graphene Oxide ◽  
Electronic Properties ◽  
Anticancer Drug ◽  
Solvent Effects ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Oxide Surface ◽  
Functional Theory

Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description

2018 ◽  
Vol 6 (14) ◽  
pp. 3642-3650 ◽  
Author(s):  
Naga Rajesh Tummala ◽  
Saadullah G. Aziz ◽  
Veaceslav Coropceanu ◽  
Jean-Luc Bredas
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Solar Cells ◽  
Electronic Properties ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Molecular Simulations ◽  
Functional Theory ◽  
Fullerene Derivatives

We investigate mixtures of fullerenes and fullerene derivatives, the most commonly used electron accepting materials in organic solar cells, by using a combination of molecular dynamics and density functional theory methods.

scholarly journals BxCyNz hybrid graphenylene: stability and electronic properties

RSC Advances ◽  
2018 ◽  
Vol 8 (44) ◽  
pp. 24847-24856 ◽  
Author(s):  
A. Freitas ◽  
L. D. Machado ◽  
C. G. Bezerra ◽  
R. M. Tromer ◽  
L. F. C. Pereira ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Carbon And Nitrogen ◽  
The Stability ◽  
Boron Carbon

We combine density functional theory and molecular dynamics to investigate the stability and electronic properties of 20 structures composed of boron, carbon, and nitrogen arranged in the pattern of the two-dimensional carbon allotrope graphenylene.

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