Could the tyrosine-histidine ligand to CuB in cytochrome c oxidase be coordinatively labile? Implications from a quantum chemical model study of histidine substitutional lability and the effects of the covalent tyrosine-histidine cross-link

2003 ◽  
Vol 8 (8) ◽  
pp. 855-865 ◽  
Author(s):  
Stephen B. Colbran ◽  
Michael N. Paddon-Row
Keyword(s):  
Cytochrome C ◽  
Cytochrome C Oxidase ◽  
Quantum Chemical ◽  
Chemical Model ◽  
Cross Link ◽  
Model Study ◽  
Quantum Chemical Model

Quantum chemical model study of the acyl migration in 2′(3′)-formylnucleosides

2006 ◽  
Vol 106 (6) ◽  
pp. 1346-1356 ◽  
Author(s):  
Miroslav A. Rangelov ◽  
Georgi N. Vayssilov ◽  
Dimiter D. Petkov
Keyword(s):  
Quantum Chemical ◽  
Acyl Migration ◽  
Chemical Model ◽  
Model Study ◽  
Quantum Chemical Model

Quantum chemical model study of the catalytic isomerization of olefins

1975 ◽  
Vol 24 (3) ◽  
pp. 454-459
Author(s):  
S. G. Gagarin ◽  
D. Gati ◽  
R. Z. Zakharyan ◽  
G. M. Zhidomirov ◽  
L. Ya. Margolis
Keyword(s):  
Quantum Chemical ◽  
Chemical Model ◽  
Model Study ◽  
Catalytic Isomerization ◽  
Quantum Chemical Model

F-CENTER IMPACT ON PHOTOELECTROCHEMICAL PROPERTIES IN HEMATITE

2010 ◽  
Vol 24 (18) ◽  
pp. 1963-1970 ◽  
Author(s):  
ARVIDS STASHANS ◽  
RICHARD RIVERA
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Oxygen Vacancy ◽  
Quantum Chemical ◽  
Vacancy Defect ◽  
Chemical Model ◽  
Photoelectrochemical Properties ◽  
Structural And Optical Properties ◽  
F Center ◽  
Quantum Chemical Model

Structural and optical properties of F-center (two electrons trapped by an oxygen vacancy) defect in hematite have been studied using a quantum-chemical model. Calculated absorption energies, 0.9 eV and 3.6 eV, are discussed in terms of the available experimental data. An explanation for the origin of experimentally observed electron depletion in hematite is proposed.

A Quantum-Chemical Model of Active Centers of Electrochemical Corrosion of Metals

2005 ◽  
Vol 41 (1) ◽  
pp. 7-14 ◽  
Author(s):  
I. N. Shapovalova ◽  
G. O. Tatarchenko ◽  
I. I. Zakharov ◽  
M. F. Tyupalo
Keyword(s):  
Quantum Chemical ◽  
Electrochemical Corrosion ◽  
Chemical Model ◽  
Active Centers ◽  
Quantum Chemical Model
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