Theoretical study of iron acyl complexes modeling the active site of [Fe]-hydrogenase: Solvation effects play a significant role

2015 ◽  
Vol 1064 ◽  
pp. 45-50
Author(s):  
Chaozheng Li ◽  
Zhiqiang Fu ◽  
Xiaoqian Zhang ◽  
Yufang Liu ◽  
Yong Wang
Keyword(s):  
Significant Role ◽  
Active Site ◽  
Theoretical Study ◽  
Solvation Effects ◽  
Acyl Complexes

Synthesis and Reactivity of Iron Acyl Complexes Modeling the Active Site of [Fe]-Hydrogenase

2010 ◽  
Vol 132 (3) ◽  
pp. 928-929 ◽  
Author(s):  
Dafa Chen ◽  
Rosario Scopelliti ◽  
Xile Hu
Keyword(s):  
Active Site ◽  
Acyl Complexes

A theoretical study of the structures and optical spectra of helical copper–silver clusters

2014 ◽  
Vol 16 (39) ◽  
pp. 21039-21048 ◽  
Author(s):  
Christopher J. Heard ◽  
Roy L. Johnston
Keyword(s):  
Significant Role ◽  
Theoretical Study ◽  
Response Spectra ◽  
Optical Response ◽  
Optical Spectra ◽  
Electronic Transitions ◽  
Silver Clusters ◽  
Local Geometry ◽  
Icosahedral Clusters

Optical response spectra of AgnCu13−n+ Bernal spiral clusters show subtle variations by dopant site and loading. Comparison to nanorod-like and icosahedral clusters shows local geometry plays a significant role in electronic transitions at the sub-nanoscale.

Theoretical Study on Methane Oxidation Catalyzed by Fe/ZSM-5: The Significant Role of Water on Binuclear Iron Active Sites

2016 ◽  
Vol 120 (48) ◽  
pp. 27422-27429 ◽  
Author(s):  
Miao He ◽  
Jie Zhang ◽  
Xiu-Liang Sun ◽  
Biao-Hua Chen ◽  
Yang-Gang Wang
Keyword(s):  
Methane Oxidation ◽  
Significant Role ◽  
Active Sites ◽  
Theoretical Study ◽  
Iron Active Sites ◽  
Binuclear Iron
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