Adsorption of amino acids on boron and/or nitrogen doped functionalized graphene: A Density Functional Study

2016 ◽  
Vol 1086 ◽  
pp. 45-51 ◽  
Author(s):  
Bapan Saha ◽  
Pradip Kr. Bhattacharyya
Keyword(s):  
Amino Acids ◽  
Density Functional ◽  
Functional Study ◽  
Functionalized Graphene ◽  
Density Functional Study ◽  
Nitrogen Doped

Nitrogen-doped carbon supports with terminated hydrogen and their effects on active gold species: a density functional study

2014 ◽  
Vol 16 (46) ◽  
pp. 25498-25507 ◽  
Author(s):  
Junjie Gu ◽  
Qian Du ◽  
You Han ◽  
Zhenghua He ◽  
Wei Li ◽  
...  
Keyword(s):  
Valence State ◽  
Density Functional ◽  
Functional Study ◽  
Carbon Supports ◽  
Acetylene Hydrochlorination ◽  
Density Functional Study ◽  
Nitrogen Doped ◽  
Doped Graphene ◽  
The Stability ◽  
Nitrogen Doped Carbon

The stabilities of gold species on N-doped graphene increase with its valence state. Au2Cl6 interacts preferentially with HCl on N-doped supports, enhancing the stability of Au catalysts for acetylene hydrochlorination.

Structural and energetic properties ofα-amino acids: a first principles density functional study

2008 ◽  
Vol 106 (19) ◽  
pp. 2289-2300 ◽  
Author(s):  
Shyam Kishor ◽  
Suman Dhayal ◽  
Manjula Mathur ◽  
Lavanya M. Ramaniah
Keyword(s):  
Amino Acids ◽  
First Principles ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Energetic Properties

Density functional study of the adsorption of NO on Ni (n = 1, 2, 3 and 4) clusters doped functionalized graphene support

2019 ◽  
Vol 481 ◽  
pp. 940-950 ◽  
Author(s):  
Zhengyang Gao ◽  
Ang Li ◽  
Xiaoshuo Liu ◽  
Chuanzhi Ma ◽  
Xiang Li ◽  
...  
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Functionalized Graphene ◽  
Density Functional Study

Density functional study of α-amino acids: structural, energetic and vibrational properties

2011 ◽  
Vol 109 (6) ◽  
pp. 875-892 ◽  
Author(s):  
Lavanya M. Ramaniah ◽  
Aparna Chakrabarti ◽  
R.J. Kshirsagar ◽  
C. Kamal ◽  
Arup Banerjee
Keyword(s):  
Amino Acids ◽  
Density Functional ◽  
Functional Study ◽  
Vibrational Properties ◽  
Density Functional Study

Density functional study on ferromagnetism in nitrogen-doped anatase TiO2

2009 ◽  
Vol 95 (6) ◽  
pp. 062505 ◽  
Author(s):  
J. G. Tao ◽  
L. X. Guan ◽  
J. S. Pan ◽  
C. H. A. Huan ◽  
L. Wang ◽  
...  
Keyword(s):  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Study ◽  
Density Functional Study ◽  
Nitrogen Doped

A density functional study on nitrogen-doped carbon clusters CnN3− (n=1–8)

2004 ◽  
Vol 121 (23) ◽  
pp. 11661-11667 ◽  
Author(s):  
Mingdan Chen ◽  
Jianwen Liu ◽  
Li Dang ◽  
Qianer Zhang ◽  
C. T. Au
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Carbon Clusters ◽  
Density Functional Study ◽  
Nitrogen Doped ◽  
Nitrogen Doped Carbon
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