A mechanistic study of the activation of small molecules (H2 and C2H2) by group 14 analogues of selenophene

2020 ◽  
Vol 44 (21) ◽  
pp. 8922-8936
Author(s):  
Ming-Chung Yang ◽  
Ming-Der Su
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Mechanistic Study ◽  
Group 14 ◽  
Functional Theory ◽  
Group 14 Elements

In this study, the reactivity influenced by group 14 elements (E = C, Si, Ge, Sn, and Pb), which are used as substituents in heterocyclic five-membered rings, was theoretically examined by using density functional theory (B3PW91/def2-SVP).

Density functional theory for the selective adsorption of small molecules on a surface modified with polymer brushes

2012 ◽  
Vol 38 (4) ◽  
pp. 274-283 ◽  
Author(s):  
Yuli Xu ◽  
Xueqian Chen ◽  
Houyang Chen ◽  
Shouhong Xu ◽  
Honglai Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Polymer Brushes ◽  
Density Functional ◽  
Selective Adsorption ◽  
Functional Theory ◽  
Surface Modified
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