Density Functional Study on the Reaction Mechanism of Proton Transfer in 2-Pyridone:  Effect of Hydration and Self-Association

2005 ◽  
Vol 109 (7) ◽  
pp. 1468-1477 ◽  
Author(s):  
Aiping Fu ◽  
Hongliang Li ◽  
Dongmei Du ◽  
Zhengyu Zhou
Keyword(s):  
Reaction Mechanism ◽  
Proton Transfer ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Self Association

scholarly journals Density functional study on the CO oxidation reaction mechanism on MnN2-doped graphene

RSC Advances ◽  
2020 ◽  
Vol 10 (46) ◽  
pp. 27856-27863
Author(s):  
Mingming Luo ◽  
Zhao Liang ◽  
Chao Liu ◽  
Xiaopeng Qi ◽  
Mingwei Chen ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Co Oxidation Reaction ◽  
Doped Graphene ◽  
First Time

The various COOR mechanisms on MnN2-doped graphene (MnN2C2: MnN2C2-hex, MnN2C2-opp, MnN2C2-pen) were investigated for the first time.

Density Functional Study on the Reaction Mechanism for the Reaction of Ni+ with Ethane

2010 ◽  
Vol 20 (3) ◽  
pp. 220-226 ◽  
Author(s):  
Dong-Ju Zhang ◽  
Cheng-Bu Liu ◽  
Yong-Jun Liu ◽  
Hai-Quan Hu
Keyword(s):  
Reaction Mechanism ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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