Electronic and structural properties of fluorene–thiophene copolymers as function of the composition ratio between the moieties: a theoretical study

2018 ◽  
Vol 20 (31) ◽  
pp. 20447-20458 ◽  
Author(s):  
L. Benatto ◽  
C. F. N. Marchiori ◽  
M. G. E. da Luz ◽  
M. Koehler
Keyword(s):  
Dipole Moment ◽  
Binding Energy ◽  
Theoretical Analysis ◽  
Structural Properties ◽  
Theoretical Study ◽  
Electronic Devices ◽  
Exciton Binding Energy ◽  
Molecular Structures ◽  
Composition Ratio ◽  
Electronic And Structural Properties

Through theoretical analysis, we study relevant properties of some molecular structures formed by oligothiophenes (T) and dioctylfluorenes (F) units, like the exciton binding energy (Eb) and dipole moment, important for the efficiency of different kinds of optical and electronic devices.

The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study

2017 ◽  
Vol 19 (36) ◽  
pp. 24840-24854 ◽  
Author(s):  
S. Carlotto ◽  
L. Floreano ◽  
A. Cossaro ◽  
M. Dominguez ◽  
M. Rancan ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Structural Properties ◽  
High Spin ◽  
Spectroscopic Data ◽  
Theoretical Study ◽  
Combined Use ◽  
Electronic And Structural Properties ◽  
Bonding Scheme

The combined use of NEXAFS spectroscopic data and DFT results on TM(acac)3(TM = Cr, Mn, Fe) allowed us to look into the TM–ligand bonding scheme and to rationalize the peculiar electronic and structural properties of the title complexes.

scholarly journals A Theoretical Study on the Formation, Binding Energy and Monomer Dipole Moment of Small Water Cluster Systems

2009 ◽  
Vol 7 ◽  
pp. 871-877 ◽  
Author(s):  
Handoko Setyo Kuncoro ◽  
Rachid Belkada ◽  
Melanie David ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Binding Energy ◽  
Water Cluster ◽  
Theoretical Study ◽  
Cluster Systems ◽  
Small Water
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