New localized-orbital method for calculating the electronic structure of molecules and solids: Covalent semiconductors

1980 ◽  
Vol 22 (4) ◽  
pp. 1933-1945 ◽  
Author(s):  
Steven G. Louie
Keyword(s):  
Electronic Structure ◽  
Orbital Method ◽  
Structure Of Molecules ◽  
Localized Orbital

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.

Localized orbital theory of electronic structure: A simple application

1995 ◽  
Vol 52 (20) ◽  
pp. 14415-14420 ◽  
Author(s):  
K. C. Pandey ◽  
A. R. Williams ◽  
J. F. Janak
Keyword(s):  
Electronic Structure ◽  
Simple Application ◽  
Orbital Theory ◽  
Localized Orbital
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