Role of CH–π interaction energy in self-assembled gear-shaped amphiphile molecules: correlated ab initio molecular orbital and density functional theory study

2011 ◽  
Vol 130 (4-6) ◽  
pp. 1055-1059 ◽  
Author(s):  
Jun Koseki ◽  
Yukiumi Kita ◽  
Shuichi Hiraoka ◽  
Umpei Nagashima ◽  
Masanori Tachikawa
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Interaction Energy ◽  
Molecular Orbital ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Self Assembled

Density Functional Theory Study of the Role of an Carbon–Oxygen Single Bond Group in the NO–Char Reaction

2018 ◽  
Vol 32 (7) ◽  
pp. 7734-7744 ◽  
Author(s):  
Tong Zhao ◽  
Wenli Song ◽  
Chuigang Fan ◽  
Songgeng Li ◽  
Peter Glarborg ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Single Bond ◽  
Density Functional Theory Study ◽  
Functional Theory
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