A Density Functional Theory Study of Side Chains Effects on the Intermolecular Interactions and Electronic Structures of Small Molecular Acceptors for Organic Photovoltaics

2016 ◽  
Vol 37 (8) ◽  
pp. 1244-1252 ◽  
Author(s):  
Eunji Ko ◽  
Dongwook Kim
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Organic Photovoltaics ◽  
Electronic Structures ◽  
Density Functional ◽  
Side Chains ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory study of intermolecular interactions of cyclic tetrazole dimers

2008 ◽  
Vol 867 (1-3) ◽  
pp. 78-84 ◽  
Author(s):  
Alireza Najafi Chermahini ◽  
Aseyeh Ghaedi ◽  
Abbas Teimouri ◽  
Fariborz Momenbeik ◽  
Hossein A. Dabbagh
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory study of high-energy metal (Al, Mg, Ti, and Zr)/CuO composites

RSC Advances ◽  
2016 ◽  
Vol 6 (93) ◽  
pp. 90206-90211 ◽  
Author(s):  
Guolin Xiong ◽  
Chunhong Yang ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
High Energy ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metastable Intermolecular Composites ◽  
Metal Layers

We investigated the geometric and electronic structures and stability of high-energy metal metastable intermolecular composites (Al, Mg, Ti, and Zr)/CuO(111) between metal layers and a CuO(111) substrate by density functional theory.

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