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

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.

Effect of lithium-trapping on nitrogen-doped graphene as an anchoring material for lithium–sulfur batteries: a density functional theory study

2017 ◽  
Vol 19 (41) ◽  
pp. 28189-28194 ◽  
Author(s):  
Gyu Seong Yi ◽  
Eun Seob Sim ◽  
Yong-Chae Chung
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Lithium Sulfur Batteries ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Lithium Sulfur

Li-trapping induces a change in active site and endows N-doped graphene with advanced anchoring properties.

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