Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme

Theoretical Chemistry Accounts

Volumn 135, Issue 4, 2016, Pages

  Presti, Davide ^a   Pedone, Alfonso ^a   Ciofini, Ilaria ^b   Labat, Frédéric ^b   Menziani, Maria Cristina ^a   Adamo, Carlo ^b,c  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^b PSL RESEARCH UNIVERSITY   (France)

^c INSTITUT UNIVERSITAIRE DE FRANCE   (France)

Author keywords

Electrostatic embedding; ESIPT fluorophores; Molecular crystals; ONIOM; TD DFT

Indexed keywords

EID: 84961285171     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-016-1808-x     Document Type: Article

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