Study of the electronic structure of ? complexes of isobutylene with the surface of transition metal oxides by the molecular orbital method

1978 ◽  
Vol 19 (2) ◽  
pp. 205-208
Author(s):  
A. O. Litinskii ◽  
P. Ya. Gokhberg ◽  
A. P. Khardin ◽  
B. N. Gorbunov
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Oxides ◽  
Molecular Orbital ◽  
Transition Metal Oxides ◽  
Orbital Method ◽  
Molecular Orbital Method

A semi-empirical molecular orbital scheme to study electron transfer in iron–sulphur proteins

2005 ◽  
Vol 33 (1) ◽  
pp. 20-21 ◽  
Author(s):  
M. Sundararajan ◽  
J.P. McNamara ◽  
M. Mohr ◽  
I.H. Hillier ◽  
H. Wang
Keyword(s):  
Electron Transfer ◽  
Electronic Structure ◽  
Molecular Orbital ◽  
Parametric Method ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Semi Empirical

We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron–sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases.

scholarly journals Influence of shallow core-level hybridization on the electronic structure of post-transition-metal oxides studied using soft X-ray emission and absorption

2003 ◽  
Vol 68 (16) ◽  
Author(s):  
Cormac McGuinness ◽  
Cristian B. Stagarescu ◽  
Philip J. Ryan ◽  
James E. Downes ◽  
Dongfeng Fu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Core Level ◽  
X Ray
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