Theoretical prediction of some novel nanotubes composed of macrocyclic structures: A DFT study

2017 ◽  
Vol 667 ◽  
pp. 327-331 ◽  
Author(s):  
Hamid Reza Masoodi ◽  
Sotoodeh Bagheri ◽  
Reza Ranjbar-Karimi
Keyword(s):  
Theoretical Prediction ◽  
Dft Study

scholarly journals Theoretical Prediction for Synthetic Realization: Pyramidal Systems ClE[E′4R4] (E = B–Ga, E′ = C–Ge, R = SiMe3, SiMetBu2): A DFT Study

2019 ◽  
Vol 2019 ◽  
pp. 1-6
Author(s):  
Olga A. Gapurenko ◽  
Vladimir Ya. Lee ◽  
Ruslan M. Minyaev ◽  
Vladimir I. Minkin
Keyword(s):  
Theoretical Prediction ◽  
Dft Calculations ◽  
Dft Study ◽  
Group 13 ◽  
Structure And Bonding ◽  
Hybrid Group

Structure and bonding of hybrid group 13/14 pyramidal molecules ClE[E′4R4] (E = B–Ga, E′ = C–Ge, R = SiMe3, SiMetBu2) were studied by DFT calculations. Six pyramidal structures are suggested for their potential synthetic realization.

Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: theoretical prediction via DFT study

2021 ◽  
Vol 50 (1) ◽  
pp. 270-278
Author(s):  
Faruk Ahmed ◽  
Joaquín Ortega-Castro ◽  
Antonio Frontera ◽  
Mohammad Hedayetullah Mir
Keyword(s):  
Theoretical Prediction ◽  
Coordination Polymers ◽  
Dft Study ◽  
Semiconducting Properties ◽  
Optimum Charge

This work highlights the theoretical elucidation of semiconducting properties and a probable pathway for the optimum charge transportation in coordination polymers.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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