Proton Reduction and Dihydrogen Oxidation on Models of the [2Fe]HCluster of [Fe] Hydrogenases. A Density Functional Theory Investigation

2006 ◽  
Vol 45 (10) ◽  
pp. 4109-4118 ◽  
Author(s):  
Giuseppe Zampella ◽  
Claudio Greco ◽  
Piercarlo Fantucci ◽  
Luca De Gioia
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Proton Reduction ◽  
Functional Theory ◽  
Dihydrogen Oxidation

scholarly journals DFT analysis into the intermediates of nickel pyridinethiolate catalysed proton reduction

2015 ◽  
Vol 44 (32) ◽  
pp. 14333-14340 ◽  
Author(s):  
Carolyn N. Virca ◽  
Theresa M. McCormick
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalytic Cycle ◽  
Proton Reduction ◽  
Functional Theory ◽  
Water Reduction

The catalytic cycle of the water reduction catalyst, nickel pyridine 2-thiolate, has been investigated using Density Functional Theory.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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