Broken symmetry density functional study of a mixed-valence unsymmetrical dinuclear iron complex

2009 ◽  
Vol 110 (5) ◽  
pp. 1048-1055
Author(s):  
Dalva E. C. Ferreira ◽  
Wagner B. De Almeida ◽  
Ademir Neves ◽  
Willian R. Rocha
Keyword(s):  
Density Functional ◽  
Mixed Valence ◽  
Iron Complex ◽  
Broken Symmetry ◽  
Functional Study ◽  
Density Functional Study ◽  
Dinuclear Iron

Vinylidene carbonylation at a manganese–iron complex: A density functional study of mechanism

2011 ◽  
Vol 696 (22) ◽  
pp. 3445-3453 ◽  
Author(s):  
Elena A. Ivanova Shor ◽  
Vladimir A. Nasluzov ◽  
Aleksey M. Shor ◽  
Alla B. Antonova ◽  
Notker Rösch
Keyword(s):  
Density Functional ◽  
Iron Complex ◽  
Functional Study ◽  
Density Functional Study

scholarly journals A broken-symmetry density functional study of structures, energies, and protonation states along the catalytic O–O bond cleavage pathway in ba3 cytochrome c oxidase from Thermus thermophilus

2016 ◽  
Vol 18 (31) ◽  
pp. 21162-21171 ◽  
Author(s):  
Wen-Ge Han Du ◽  
Andreas W. Götz ◽  
Longhua Yang ◽  
Ross C. Walker ◽  
Louis Noodleman
Keyword(s):  
Cytochrome C ◽  
Cytochrome C Oxidase ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Bond Cleavage ◽  
Thermus Thermophilus ◽  
Broken Symmetry ◽  
Functional Study ◽  
Density Functional Study

The [Fea3, CuB] dinuclear center states along the O–O bond cleavage pathway in ba3 cytochrome c oxidase have been studied using broken-symmetry density functional calculations.

A Density Functional Study of O−O Bond Cleavage for a Biomimetic Non-Heme Iron Complex Demonstrating an FeV-Intermediate

2002 ◽  
Vol 124 (37) ◽  
pp. 11056-11063 ◽  
Author(s):  
Arianna Bassan ◽  
Margareta R. A. Blomberg ◽  
Per E. M. Siegbahn ◽  
Lawrence Que
Keyword(s):  
Density Functional ◽  
Bond Cleavage ◽  
Iron Complex ◽  
Heme Iron ◽  
Functional Study ◽  
Density Functional Study ◽  
Non Heme Iron
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