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Browsing Articles by Subject "time-dependent DFT"

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DFT/TD-DFT molecular design of porphyrin analogues for use in dye-sensitized solar cells

Balanay, Mannix P.; Kim, Dong Hee (2008)

Density functional theory (DFT) and time-dependent DFT calculations have been employed to model Zn meso-tetraphenylporphyrin (ZnTPP) complexes having different b-substituents, in order to design an efficient sensitizer for ...