Density functional theory molecular simulation of thiophene adsorption on MoS2 including microwave effects

Journal of Molecular Structure: THEOCHEM

Volumn 822, Issue 1-3, 2007, Pages 80-88

  Borges Jr , Itamar ^a   Silva, Alexander M ^a   Aguiar, Alcino P ^a   Borges, Luiz E P ^a   Santos, José Carlos A ^a   Dias, Maurício H C ^a  

^a MILITARY INSTITUTE OF ENGINEERING   (Brazil)

Author keywords

DFT B3LYP; Distributed multipole analysis; Hot spots; Hydrodesulfurization; Microwave field; MoS2; Thiophene

Indexed keywords

EID: 34848898511     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.07.020     Document Type: Article

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