Electronic structure of saturated hydrocarbons in the semi-empirical equivalent orbital method

1975 ◽  
Vol 36 (3) ◽  
pp. 181-194 ◽  
Author(s):  
Pavel N. Dyachkov ◽  
Alexandr A. Levin
Keyword(s):  
Electronic Structure ◽  
Orbital Method ◽  
Saturated Hydrocarbons ◽  
Semi Empirical

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.

Electronic structure of silanes in the semi-empirical equivalent orbital method

1975 ◽  
Vol 40 (3) ◽  
pp. 237-244 ◽  
Author(s):  
Pavel N. Dyachkov ◽  
Nina V. Ioslovich ◽  
Alexander A. Levin
Keyword(s):  
Electronic Structure ◽  
Orbital Method ◽  
Semi Empirical

A semi-empirical method for the calculation of the electronic structure of glass

1970 ◽  
Vol 2 (4) ◽  
pp. 865-874 ◽  
Author(s):  
I. V. Abarenkov ◽  
A. V. Amosov ◽  
V. F. Bratsev ◽  
D. M. Yudin
Keyword(s):  
Electronic Structure ◽  
Empirical Method ◽  
Semi Empirical

Examination of the interactions M?OH2 and MOH2...OH2 based on semi-empirical calculations of the electronic structure of partly hydrated cations

1979 ◽  
Vol 19 (4) ◽  
pp. 519-523
Author(s):  
V. M. Tret'yak ◽  
V. I. Baranovskii ◽  
O. V. Sizova ◽  
G. V. Kozhevnikova
Keyword(s):  
Electronic Structure ◽  
Semi Empirical
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