Neutral molecular shuttle in acetonitrile dilute solution investigated by molecular dynamics and density functional theory

Computational and Theoretical Chemistry

Volumn 985, Issue , 2012, Pages 53-61

  Zazza, Costantino ^a   Mancini, Giordano ^b   Brancato, Giuseppe ^a   Sanna, Nico ^b   Barone, Vincenzo ^a  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b CASPUR   (Italy)

Author keywords

Density functional theory; Molecular devices; Molecular dynamics; Solvent effects

Indexed keywords

EID: 84858149823     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.01.039     Document Type: Article

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