Estimation of the Mechanism of Fused Aromatic Hydrocarbon Formation in Sooting Flames by Molecular Orbital Method

1992 ◽  
Vol 65 (9) ◽  
pp. 2427-2431 ◽  
Author(s):  
Keizo Sakaguchi ◽  
Seishiro Fukutani
Keyword(s):  
Aromatic Hydrocarbon ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Hydrocarbon Formation

Design and synthesis of near-infrared absorbing pigments. I. Use of Pariser–Parr–Pople molecular orbital calculations for the identification of near-infrared absorbing pigment candidates

1995 ◽  
Vol 73 (3) ◽  
pp. 319-324 ◽  
Author(s):  
Denis Désilets ◽  
Peter M. Kazmaier ◽  
Richard A. Burt
Keyword(s):  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Molecular Orbital ◽  
Near Infrared ◽  
Orbital Method ◽  
Molecular Orbital Calculations ◽  
Molecular Orbital Method ◽  
Design And Synthesis ◽  
Polycyclic Aromatic

The usefulness of the Pariser–Parr–Pople molecular orbital method for the identification of near-infrared absorbing pigment candidates for photogenerator applications is outlined. Several pigments based on the well-known class of photogenerators N,N′-dialkyl-3,4,9,10-perylenetetracarboxylic diimides were investigated and pigments of the dibenzoperylene, bisanthene, and zethrene classes were identified as the most promising candidates of the series. On the basis of the predictions, 7,8,15,16-dibenzo[a, j]perylenetetracarboxylic diimide was prepared and the validity of the calculations was verified. Keywords: photoconductor, near-infrared, Pariser–Parr–Pople calculations, polycyclic aromatic hydrocarbon, aceanthrene green.

Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method

2015 ◽  
Vol 11 (7) ◽  
pp. 3053-3064 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Takeshi Nagata ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Chemical Reactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

Extension of the fragment molecular orbital method to treat large open-shell systems in solution

2015 ◽  
Vol 635 ◽  
pp. 86-92 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Open Shell ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

scholarly journals Molecular Interactions between Estrogen Receptor and Its Ligand Studied by the ab Initio Fragment Molecular Orbital Method

2006 ◽  
Vol 110 (47) ◽  
pp. 24276-24276 ◽  
Author(s):  
Kaori Fukuzawa ◽  
Yuji Mochizuki ◽  
Shigenori Tanaka ◽  
Kazuo Kitaura ◽  
Tatsuya Nakano
Keyword(s):  
Estrogen Receptor ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Interactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital
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