Dimensional changes as a function of charge injection for trans-polyacetylene: A density functional theory study

2002 ◽  
Vol 117 (16) ◽  
pp. 7691-7697 ◽  
Author(s):  
Guangyu Sun ◽  
Jenő Kürti ◽  
Miklos Kertesz ◽  
Ray H. Baughman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Charge Injection ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Dimensional Changes

Binuclear ethylenedithiolate iron carbonyls: A density functional theory study

2021 ◽  
Vol 519 ◽  
pp. 120260
Author(s):  
Luana-Flavia Radu ◽  
Amr A.A. Attia ◽  
Radu Silaghi-Dumitrescu ◽  
Alexandru Lupan ◽  
R. Bruce King
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Iron Carbonyls
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