Density-functional theory study on hydrogenation of dimethyl oxalate to methyl glycolate over copper catalyst: Effect of copper valence state

2020 ◽  
Vol 482 ◽  
pp. 110667 ◽  
Author(s):  
Jiangwei An ◽  
Xuhui Wang ◽  
Jinxian Zhao ◽  
Shaohua Jiang ◽  
Yanhong Quan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Copper Catalyst ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Dimethyl Oxalate ◽  
Copper Valence ◽  
Effect Of Copper ◽  
Methyl Glycolate ◽  
Catalyst Effect

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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