A TD-DFT investigation of UV spectra of pyranoïdic dyes: A NCM vs PCM comparison

Journal of Molecular Structure: THEOCHEM

Volumn 808, Issue 1-3, 2007, Pages 85-91

  Preat, Julien ^a   Loos, Pierre François ^b   Assfeld, Xavier ^b   Jacquemin, Denis ^a   Perpète, Eric A ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

^b NANCY UNIVERSITÉ   (France)

Author keywords

Density functional theory; NCM; PCM; Pyranone; SCRF; Solvent effects; UV spectra

Indexed keywords

EID: 33947649515     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.12.047     Document Type: Article

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