The molecular orbital self-consistent-field determination of the ground state of ferrocene

1961 ◽  
Vol 1 (1) ◽  
pp. 98-110 ◽  
Author(s):  
E. M. Shustorovish ◽  
M. E. Dyatkina
Keyword(s):  
Molecular Orbital ◽  
Ground State ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

STRUCTURAL AND ELECTRONIC PROPERTIES OF THE DPPC MOLECULE

2006 ◽  
Vol 17 (07) ◽  
pp. 967-974 ◽  
Author(s):  
ŞAKİR ERKOÇ ◽  
FİLİZ KORKMAZ
Keyword(s):  
Electronic Properties ◽  
Molecular Orbital ◽  
Ground State ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Consistent Field ◽  
Structural And Electronic Properties ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Semi Empirical

The structural and electronic properties of the DPPC molecule have been investigated theoretically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at the PM3 level in its ground state.

Modeling amino acid side chains. 1. Determination of net atomic charges from ab initio self-consistent-field molecular electrostatic properties

1992 ◽  
Vol 96 (25) ◽  
pp. 10276-10284 ◽  
Author(s):  
Christophe Chipot ◽  
Bernard Maigret ◽  
Jean Louis Rivail ◽  
Harold A. Scheraga
Keyword(s):  
Amino Acid ◽  
Ab Initio ◽  
Atomic Charges ◽  
Side Chains ◽  
Electrostatic Properties ◽  
Consistent Field ◽  
Self Consistent ◽  
Amino Acid Side Chains ◽  
Self Consistent Field

scholarly journals The Hydroalumination of Acetylene. A Self Consistent Field Molecular Orbital Study.

1981 ◽  
Vol 35a ◽  
pp. 305-309 ◽  
Author(s):  
Odd Gropen ◽  
Arne Haaland ◽  
Sten Ahrland ◽  
Ingmar Persson ◽  
Kastriot Spahiu
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Consistent Field ◽  
Orbital Study ◽  
Self Consistent ◽  
Self Consistent Field

Self-Consistent Field–Molecular Orbital (SCF–MO) Calculations and Nuclear Magnetic Resonance Measurements for Fosfomycin and Related Compounds

1987 ◽  
Vol 76 (9) ◽  
pp. 753-756 ◽  
Author(s):  
Yves G. Smeyers ◽  
A. Hernández Laguna ◽  
F.J. Romero-Sánchez ◽  
M. Fernández-Ibañez ◽  
E. Galvez-Ruano ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Molecular Orbital ◽  
Mo Calculations ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Related Compounds ◽  
Nuclear Magnetic
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