Broken-Symmetry and Approximate Spin-Projected Potential Energy Curves for Bimetallic Systems:  A Density Functional Study of M2Cl9, M = CrIII, MoIII, WIII, and ReIV

1997 ◽  
Vol 101 (35) ◽  
pp. 6265-6272 ◽  
Author(s):  
John E. McGrady ◽  
Robert Stranger ◽  
Timothy Lovell
Keyword(s):  
Potential Energy ◽  
Density Functional ◽  
Potential Energy Curves ◽  
Broken Symmetry ◽  
Functional Study ◽  
Density Functional Study ◽  
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.

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