Density Functional Theory Study of the Immobilization and Hindered Surface Migration of Pd3 and Pd4 Nanoclusters over Defect-Ridden Graphene: Implications for Heterogeneous Catalysis

2021 ◽  
Author(s):  
K. S. S. V. Prasad Reddy ◽  
Parag A. Deshpande
Keyword(s):  
Density Functional Theory ◽  
Heterogeneous Catalysis ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Surface Migration

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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