Physical origins of the stability of aromatic amino acid core ring-polycyclic hydrocarbon complexes: A post-Hartree-fock and density functional study

2011 ◽  
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pp. 1887-1895 ◽  
Author(s):  
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Wojciech Bartkowiak
Keyword(s):  
Amino Acid ◽  
Aromatic Amino Acid ◽  
Density Functional ◽  
Functional Study ◽  
Polycyclic Hydrocarbon ◽  
Density Functional Study ◽  
Hartree Fock ◽  
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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.

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Vol 77 (24) ◽  
Author(s):  
Fumiyasu Oba ◽  
Atsushi Togo ◽  
Isao Tanaka ◽  
Joachim Paier ◽  
Georg Kresse
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
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Yajun Zhang ◽  
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Keyword(s):  
Point Defects ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Intrinsic Point Defects ◽  
Hartree Fock
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