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Absorption spectra of tri-s-triazines: time dependent density functional theory calculations

✍ Scribed by Zheng, Wenxu; Wong, Ning-Bew; Li, Wai-Kee; Tian, Anmin


Book ID
120546966
Publisher
Royal Society of Chemistry
Year
2006
Tongue
English
Weight
966 KB
Volume
30
Category
Article
ISSN
1144-0546

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## Abstract Using time‐dependent density functional theory and the polarizable continuum model, we have simulated the absorption spectra of an extended series of azobenzene dyes. First, we have determined a theoretical level optimal for this important class of dyes, and it turned out that a C‐PCM‐C