scholarly journals Experimental and theoretical investigations of the molecular structure, the spectroscopic properties and TD-DFT analysis of a new semiconductor hybrid based iron(III)

2019 ◽  
Vol 23 (5) ◽  
pp. 600-611 ◽  
Author(s):  
Aycha Jellali ◽  
Slim Elleuch ◽  
Besma Hamdi ◽  
Ridha Zouari
Keyword(s):  
Molecular Structure ◽  
Spectroscopic Properties ◽  
Theoretical Investigations ◽  
Td Dft

scholarly journals Theoretical investigations on the structure–property relationships of Au13and AuxM13−xnanoclusters

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51538-51545 ◽  
Author(s):  
Ying Lv ◽  
Xi Kang ◽  
Sha Yang ◽  
Tao Chen ◽  
Ao Liu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Theoretical Investigations ◽  
Td Dft

The effect of ligands and dopants on AuxM13−xNCs was studied by DFT and TD-DFT calculations.

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