Optimized Structures of Bimetallic Systems:  A Comparison of Full- and Broken-Symmetry Density Functional Calculations

1996 ◽  
Vol 35 (11) ◽  
pp. 3079-3080 ◽  
Author(s):  
Timothy Lovell ◽  
John E. McGrady ◽  
Robert Stranger ◽  
Stuart A. Macgregor
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Broken Symmetry ◽  
Bimetallic Systems

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.

Hyperfine tensors for a model system for the oxygen evolving complex of photosystem II: calculation of the anisotropy shift that occurs beyond the strong exchange limit

2019 ◽  
Vol 21 (41) ◽  
pp. 22902-22909
Author(s):  
Christine Mehlich ◽  
Christoph van Wüllen
Keyword(s):  
Photosystem Ii ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Mixed Valence ◽  
Model System ◽  
Manganese Complex ◽  
Broken Symmetry ◽  
Oxygen Evolving Complex ◽  
Strong Exchange ◽  
Oxygen Evolving

Broken-symmetry density functional calculations have been used to calculate effective 55Mn hyperfine (A) tensors for a mixed-valence tetranuclear manganese complex, a model system for the S2 state of the oxygen-evolving complex of photosystem II.

scholarly journals Broken-symmetry unrestricted hybrid density functional calculations on nickel dimer and nickel hydride

2004 ◽  
Vol 121 (20) ◽  
pp. 10026-10040 ◽  
Author(s):  
Cristian V. Diaconu ◽  
Art E. Cho ◽  
J. D. Doll ◽  
David L. Freeman
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Broken Symmetry ◽  
Nickel Hydride ◽  
Hybrid Density Functional

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional
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