Active Site Structure of NO Decomposition on Perovskite(-like) Oxides:  An Investigation from Experiment and Density Functional Theory

2006 ◽  
Vol 111 (3) ◽  
pp. 1487-1490 ◽  
Author(s):  
Junjiang Zhu ◽  
Xiangguang Yang ◽  
Xuelian Xu ◽  
Kemei Wei
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
No Decomposition ◽  
Functional Theory ◽  
Site Structure ◽  
Active Site Structure

Insights from the computational studies on the oxidized as-isolated state of [NiFeSe] hydrogenase from D. vulgaris Hildenborough

2015 ◽  
Vol 17 (32) ◽  
pp. 20677-20686 ◽  
Author(s):  
Swaminathan Angeline Vedha ◽  
Gunasekaran Velmurugan ◽  
Rajangam Jagadeesan ◽  
Ponnambalam Venuvanalingam
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
Computational Studies ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Site Structure ◽  
Active Site Structure

A density functional theory study of the active site structure and features of the oxygen tolerant [NiFeSe] Hase in the oxidized as-isolated state of the enzyme D. vulgaris Hildenborough (DvH) is reported here.

Ni−Fe Hydrogenases:  A Density Functional Theory Study of Active Site Models

1999 ◽  
Vol 38 (11) ◽  
pp. 2658-2662 ◽  
Author(s):  
L. De Gioia ◽  
P. Fantucci ◽  
B. Guigliarelli ◽  
P. Bertrand
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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