Deciphering the transformation mechanism of substituted polycyclic aromatic hydrocarbons on Al(III)-montmorillonite: An experimental and density functional theory study

2021 ◽  
pp. 147493
Author(s):  
Jinsong Liu ◽  
Chi Zhang ◽  
Song Zhao ◽  
Kecheng Zhu ◽  
Jinbo Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Transformation Mechanism ◽  
Functional Theory ◽  
Polycyclic Aromatic

scholarly journals Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory

2010 ◽  
Vol 12 (1) ◽  
pp. 013017 ◽  
Author(s):  
Svetla D Chakarova-Käck ◽  
Aleksandra Vojvodic ◽  
Jesper Kleis ◽  
Per Hyldgaard ◽  
Elsebeth Schröder
Keyword(s):  
Density Functional Theory ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Functional Theory ◽  
Polycyclic Aromatic
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