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DFT and TD-DFT studies on symmetrical squaraine dyes for nanocrystalline solar cells

✍ Scribed by Jie Xu; Hui Zhang; Lei Wang; Guijie Liang; Luoxin Wang; Xiaolin Shen; Weilin Xu

Publisher
Springer Vienna
Year
2010
Tongue
English
Weight
625 KB
Volume
141
Category
Article
ISSN
0026-9247

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## Abstract Density functional theory and time dependent density functional theory calculations at the level of LDA/BP86/TZ2P were performed systematically on several Ti(IV) complexes of porphyrazines and one phthalocyanine. We performed an analysis of the frontier molecular orbitals of the ground