scholarly journals Substituent Effects on the Stability of Thallium and Phosphorus Triple Bonds: A Density Functional Study

Molecules ◽  
2017 ◽  
Vol 22 (7) ◽  
pp. 1111 ◽  
Author(s):  
Jia-Syun Lu ◽  
Ming-Chung Yang ◽  
Ming-Der Su
Keyword(s):  
Density Functional ◽  
Substituent Effects ◽  
Functional Study ◽  
Density Functional Study ◽  
Triple Bonds ◽  
The Stability

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.

Substituent effects on furan-phenylene copolymer for photovoltaic improvement: A density functional study

2018 ◽  
Vol 510 ◽  
pp. 60-69 ◽  
Author(s):  
Nuttaporn Janprapa ◽  
Viwat Vchirawongkwin ◽  
Chinapong Kritayakornupong
Keyword(s):  
Density Functional ◽  
Substituent Effects ◽  
Functional Study ◽  
Density Functional Study

The stability of small helical gold nanorods: A relativistic density functional study

2011 ◽  
Vol 33 (3) ◽  
pp. 311-318 ◽  
Author(s):  
Xiao-Jing Liu ◽  
Ian Hamilton ◽  
Robert P. Krawczyk ◽  
Peter Schwerdtfeger
Keyword(s):  
Gold Nanorods ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
The Stability

scholarly journals Density functional study on the stability and electronic structure of single layer Si6H4Ph2

2012 ◽  
Vol 61 (24) ◽  
pp. 246801
Author(s):  
Song Jian ◽  
Li Feng ◽  
Deng Kai-Ming ◽  
Xiao Chuan-Yun ◽  
Kan Er-Jun ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Single Layer ◽  
Functional Study ◽  
Density Functional Study ◽  
The Stability
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