QM/QM docking method based on the variational finite localized molecular orbital approximation

2009 ◽  
Vol 30 (5) ◽  
pp. 784-798 ◽  
Author(s):  
Victor M. Anisimov ◽  
Vladislav L. Bugaenko
Keyword(s):  
Molecular Orbital ◽  
Docking Method ◽  
Orbital Approximation

scholarly journals Resonance Stabilization Study of Some Fullerenes Cn(20 ≤ n ≤ 88): Is n = 32 a ‘Magic’ Number?

1999 ◽  
Vol 23 (1) ◽  
pp. 52-53
Author(s):  
Mansour Zahedi ◽  
Mohammed Al-Kobaisi (Latif)
Keyword(s):  
Mass Spectrum ◽  
Molecular Orbital ◽  
Magic Number ◽  
Resonance Stabilization ◽  
Orbital Approximation ◽  
Orbital Axis

A π-orbital axis vector (POAV) analysis used in Hückel molecular orbital approximation calculations indicates that the cutoff in the fullerene mass spectrum at C n ( n = 32) must naturally occur with no need to define a ‘magic’ number.

CORRELATION EFFECTS IN THE ALTERNANT MOLECULAR ORBITAL APPROXIMATION

1962 ◽  
Author(s):  
William H. Adams
Keyword(s):  
Molecular Orbital ◽  
Correlation Effects ◽  
Orbital Approximation

Two-dimensional hydrogen molecule and the alternant-molecular-orbital approximation

1986 ◽  
Vol 33 (4) ◽  
pp. 2791-2794 ◽  
Author(s):  
E. A. de Andrada e Silva ◽  
I. C. da Cunha Lima ◽  
A. Ferreira da Silva
Keyword(s):  
Molecular Orbital ◽  
Hydrogen Molecule ◽  
Two Dimensional ◽  
Orbital Approximation

On the validity of the simplest molecular orbital approximation for H+2 bonding

1977 ◽  
Vol 46 (1) ◽  
pp. 95-98 ◽  
Author(s):  
H. Krüger ◽  
F.S. Levin
Keyword(s):  
Molecular Orbital ◽  
Orbital Approximation

Correlation Effects in the Alternant Molecular Orbital Approximation

1963 ◽  
Vol 39 (1) ◽  
pp. 23-25 ◽  
Author(s):  
William H. Adams
Keyword(s):  
Molecular Orbital ◽  
Correlation Effects ◽  
Orbital Approximation

Adequacy of the Molecular Orbital Approximation for Predicting Rotation and Inversion Barriers

1972 ◽  
Vol 57 (5) ◽  
pp. 1818-1821 ◽  
Author(s):  
Leland C. Allen ◽  
John Arents
Keyword(s):  
Molecular Orbital ◽  
Orbital Approximation ◽  
And Inversion

Study of the H6 Ring in the Molecular Orbital and Alternant Molecular Orbital Approximation

1963 ◽  
Vol 38 (3) ◽  
pp. 677-679 ◽  
Author(s):  
Jules W. Moskowitz
Keyword(s):  
Molecular Orbital ◽  
Orbital Approximation
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