A Density Functional Theory study on the effect of acetylene on vinyl acetate synthesis from acetoxylation of ethylene over Pd-Au catalysts

2022 ◽  
pp. 152369
Author(s):  
Yingzhe Yu ◽  
Jichen Wu ◽  
Minhua Zhang
Keyword(s):  
Density Functional Theory ◽  
Vinyl Acetate ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Vinyl Acetate Synthesis

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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