scholarly journals Density functional theory study of the role of benzylic hydrogen atoms in the antioxidant properties of lignans

2018 ◽  
Vol 8 (1) ◽  
Author(s):  
Quan V. Vo ◽  
Pham Cam Nam ◽  
Mai Van Bay ◽  
Nguyen Minh Thong ◽  
Nguyen Duc Cuong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Density Functional Theory Study ◽  
Hydrogen Atoms ◽  
Functional Theory

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

The role of catalysts in the decomposition of phenoxy compounds in coal: A density functional theory study

2018 ◽  
Vol 428 ◽  
pp. 541-548 ◽  
Author(s):  
Jiang-Tao Liu ◽  
Ming-Fei Wang ◽  
Zhi-Hua Gao ◽  
Zhi-Jun Zuo ◽  
Wei Huang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Density functional theory study on the electronic properties and stability of silicene/silicane nanoribbons

2015 ◽  
Vol 3 (16) ◽  
pp. 3954-3959 ◽  
Author(s):  
Q. G. Jiang ◽  
J. F. Zhang ◽  
Z. M. Ao ◽  
Y. P. Wu
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Minimum Energy ◽  
Density Functional Theory Study ◽  
Hydrogen Atoms ◽  
Energy Barriers ◽  
Functional Theory ◽  
Diffusion Of Hydrogen

The minimum energy barriers for the diffusion of hydrogen atoms at the zigzag and armchair interfaces of SSNRs are respectively 1.54 and 1.47 eV.

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