scholarly journals Theoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s: Effects of chain length and alkoxy substitution

2002 ◽  
Vol 117 (24) ◽  
pp. 11366-11378 ◽  
Author(s):  
F. C. Grozema ◽  
L. P. Candeias ◽  
M. Swart ◽  
P. Th. van Duijnen ◽  
J. Wildeman ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Chain Length ◽  
Experimental Studies ◽  
Phenylene Vinylene ◽  
Positively Charged

Influence of Acceptor Side-Chain Length and Conjugation-Break Spacer Content on the Mechanical and Electronic Properties of Semi-Random Polymers

2019 ◽  
Vol 1 (5) ◽  
pp. 1107-1117 ◽  
Author(s):  
Elizabeth L. Melenbrink ◽  
Kristan M. Hilby ◽  
Kartik Choudhary ◽  
Sanket Samal ◽  
Negar Kazerouni ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Chain Length ◽  
Side Chain ◽  
Side Chain Length ◽  
Acceptor Side

scholarly journals Ionicity and birefringence of α-LiNH4SO4crystals: ab initio DFT study, X-ray spectroscopy measurements

RSC Advances ◽  
2017 ◽  
Vol 7 (12) ◽  
pp. 6889-6901 ◽  
Author(s):  
M. Ya. Rudysh ◽  
M. G. Brik ◽  
O. Y. Khyzhun ◽  
A. O. Fedorchuk ◽  
I. V. Kityk ◽  
...  
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
Experimental Studies ◽  
Dft Study ◽  
X Ray ◽  
Complex Approach ◽  
Ab Initio Dft

The structural, electronic properties and ionicity of the α-LiNH4SO4dielectric crystals are examined using a complex approach: experimental studies of X-ray spectroscopy and the first principles band structure techniques within a framework of DFT.

Alkali Metal and Alkaline Earth Encapsulated Silicene-Like Nanotubes

2011 ◽  
Vol 320 ◽  
pp. 410-414 ◽  
Author(s):  
Chuan Hui Zhang ◽  
Qiong Ran ◽  
Jiang Shen
Keyword(s):  
Electronic Structure ◽  
Alkali Metal ◽  
Band Gap ◽  
Electronic Properties ◽  
Structural Stability ◽  
Structure Analysis ◽  
First Principles ◽  
Alkaline Earth ◽  
Experimental Studies ◽  
Metal Atoms

The structural stability and electronic properties of silicene-like nanotubes by metal atoms encapsulated were studied by first-principles. The calculations demonstrate that all the structures of nanotubes are stable, expect beryllium doped. Some nanotubes are semiconductor with small value of band gap while others are conductor, because the interaction and hybridizations decrease the band gap. Our electronic structure analysis shows that metal atoms gain electrons and Si atoms lose electrons as a whole, some electrons transferred from Si to metal atoms. We hope that our calculations will provide help to further experimental studies.

The Effects of Structural and Microenvironmental Disorder on the Electronic Properties of Poly[2-methoxy,5-(2‘-ethyl-hexoxy)-1,4-phenylene vinylene] (MEH−PPV) and Related Oligomers

2003 ◽  
Vol 107 (22) ◽  
pp. 5133-5143 ◽  
Author(s):  
Sebastian Wachsmann-Hogiu ◽  
Linda A. Peteanu ◽  
Limin Angela Liu ◽  
David J. Yaron ◽  
Jurjen Wildeman
Keyword(s):  
Electronic Properties ◽  
Phenylene Vinylene

scholarly journals Computational Study of some Double Headed Acyclo-C-Nucleosides

2015 ◽  
Vol 61 ◽  
pp. 1-11
Author(s):  
Sarah Amara ◽  
Noureddine Tchouar ◽  
Salah Belaidi
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Computational Study ◽  
Experimental Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Structural And Electronic Properties ◽  
Semi Empirical

In the present paper we have a focus in a study of theoretical characterization of three double headed acyclo-C-nucleosides, which are a recent target of experimental studies. The structural and electronic properties of double headed acyclo-C-nucleosides, 1,4-bis (3-mercapto-1H-1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4H-1,2,4-triazol-3-yl) butane-1,2,3,4-tetrol and 5,5'-(1,2,3,4-tetrahydroxybutane-1,4-diyl) bis (1,3,4-oxadiazole-2(3H)-thione), have been investigated theoretically by performing semi-empirical molecular orbital, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) calculations. Geometries of the three molecules are optimized at the level of Austin Model 1 (AM1). The electronic properties and relative energies of the molecules have been calculated by HF and DFT in the ground state.

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