ChemInform Abstract: APPLICATION OF THE MULTIPLE SCATTERING Xα MOLECULAR ORBITAL METHOD TO THE DETERMINATION OF THE ELECTRONIC STRUCTURE OF METALLOCENE COMPOUNDS. 1. DIBENZENECHROMIUM AND ITS CATION

1978 ◽  
Vol 9 (39) ◽  
Author(s):  
J. WEBER ◽  
M. GEOFFROY ◽  
A. GOURSOT ◽  
E. PENIGAULT
Keyword(s):  
Electronic Structure ◽  
Multiple Scattering ◽  
Molecular Orbital ◽  
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.

Application of the fragment molecular orbital method for determination of atomic charges on polypeptides

2007 ◽  
Vol 449 (4-6) ◽  
pp. 329-335 ◽  
Author(s):  
Yoshio Okiyama ◽  
Hirofumi Watanabe ◽  
Kaori Fukuzawa ◽  
Tatsuya Nakano ◽  
Yuji Mochizuki ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Orbital Method ◽  
Atomic Charges ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

Study of the electronic structure and reactivity of 4-hydroxyisoquinoline by the molecular orbital method

1972 ◽  
Vol 8 (2) ◽  
pp. 176-179 ◽  
Author(s):  
B. E. Zaitsev ◽  
N. A. Andronova ◽  
V. T. Grachev ◽  
V. P. Lezina ◽  
K. M. Dyumaev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method
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