Theoretical study of substituent effects on electronic and structural properties of 2,4-diamino-5-para-substituted-phenyl-6-ethyl-pyrimidines

2011 ◽  
Vol 8 (3) ◽  
pp. 653-661 ◽  
Author(s):  
B. A. Saleh ◽  
H. A. Abood ◽  
R. Miyamoto ◽  
M. Bortoluzzi
Keyword(s):  
Structural Properties ◽  
Theoretical Study ◽  
Substituent Effects ◽  
Electronic And Structural Properties

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.

An experimental and theoretical study on the electronic and structural properties of CdSe@TiO2 nanotube arrays

2016 ◽  
Vol 18 (38) ◽  
pp. 26885-26893 ◽  
Author(s):  
R. G. Freitas ◽  
F. W. S. Lucas ◽  
M. A. Santanna ◽  
R. A. Mendes ◽  
A. J. Terezo ◽  
...  
Keyword(s):  
Water Splitting ◽  
Structural Properties ◽  
Theoretical Study ◽  
Tio2 Nanotube Arrays ◽  
Tio2 Nanotube ◽  
Nanotube Arrays ◽  
Theoretical Methods ◽  
Electronic Parameters ◽  
Electronic And Structural Properties

The effects of the structural and electronic parameters on the water splitting over CdSe@TiO2NT were investigated using experimental and theoretical methods.

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.

Electronic and Structural Properties of Highly Aluminum Ion Doped TiO2Nanoparticles: A Combined Experimental and Theoretical Study

ChemPhysChem ◽  
2014 ◽  
Vol 15 (11) ◽  
pp. 2267-2280 ◽  
Author(s):  
Desireé M. de los Santos ◽  
Teresa Aguilar ◽  
Antonio Sánchez-Coronilla ◽  
Javier Navas ◽  
Norge Cruz Hernández ◽  
...  
Keyword(s):  
Structural Properties ◽  
Theoretical Study ◽  
Aluminum Ion ◽  
Electronic And Structural Properties

scholarly journals Vibrational, Electronic, and Structural Properties of 6-Nitro- and 6-Amino-2-Trifluoromethylchromone: An Experimental and Theoretical Study

2013 ◽  
Vol 117 (10) ◽  
pp. 2169-2180 ◽  
Author(s):  
L. P. Avendaño Jiménez ◽  
G. A. Echeverría ◽  
O. E. Piro ◽  
S. E. Ulic ◽  
J. L. Jios
Keyword(s):  
Structural Properties ◽  
Theoretical Study ◽  
Electronic And Structural Properties

Electronic and structural properties ofLa3Ni2B2N3

1995 ◽  
Vol 51 (13) ◽  
pp. 8668-8671 ◽  
Author(s):  
David J. Singh ◽  
Warren E. Pickett
Keyword(s):  
Structural Properties ◽  
Electronic And Structural Properties
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