scholarly journals A virtual screening approach for electronic properties of conjugated organic materials using semi-empirical molecular orbital theory

2010 ◽  
Vol 499 (4-6) ◽  
pp. 263-267 ◽  
Author(s):  
Huyen T. Nguyen ◽  
Thanh N. Truong
Keyword(s):  
Virtual Screening ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Organic Materials ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Screening Approach ◽  
Conjugated Organic Materials ◽  
Semi Empirical ◽  
Virtual Screening Approach

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.

The evaluation of the one-centre integrals in the semi-empirical molecular orbital theory

1966 ◽  
Vol 10 (2) ◽  
pp. 97-109 ◽  
Author(s):  
Luigi Oleari ◽  
Lorenzo Di Sipio ◽  
Gianni De Michelis
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
The One ◽  
Semi Empirical
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