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Application of long-range-corrected density functional in zinc porphyrin for dye-sensitized solar cells

Advanced Materials Research, ISSN: 1022-6680, Vol: 322, Page: 120-124
2011
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Conference Paper Description

In this work, we applied quantum chemical techniques (DFT and TD-DFT) to assess level of theory is appropriate for calculating the ground-and excited-state structures of ZnP. The result of geometrical optimization of ZnP demonstrates that wB97XD can be an excellent method giving similar results with the experiment. However for TD-DFT calculations, TD-LC-wPBE/6-31G* was needed to replicate the optical transitions in toluene solution. © (2011) Trans Tech Publications, Switzerland.

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