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Ali BA, Allam NK. Propping the optical and electronic properties of potential photo-sensitizers with different π-spacers: TD-DFT insights. Spectrochim Acta A Mol Biomol Spectrosc. 2017;188:237-243doi: 10.1016/j.saa.2017.07.009.
Ali, B. A., & Allam, N. K. (2018). Propping the optical and electronic properties of potential photo-sensitizers with different π-spacers: TD-DFT insights. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 188237-243. https://doi.org/10.1016/j.saa.2017.07.009
Ali, Basant A, and Allam, Nageh K. "Propping the optical and electronic properties of potential photo-sensitizers with different π-spacers: TD-DFT insights." Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy vol. 188 (2018): 237-243. doi: https://doi.org/10.1016/j.saa.2017.07.009
Ali BA, Allam NK. Propping the optical and electronic properties of potential photo-sensitizers with different π-spacers: TD-DFT insights. Spectrochim Acta A Mol Biomol Spectrosc. 2018 Jan 05;188:237-243. doi: 10.1016/j.saa.2017.07.009. Epub 2017 Jul 12. PMID: 28715692.
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Spectrochim Acta A Mol Biomol Spectrosc. 2018 Jan 05;188:237-243. doi: 10.1016/j.saa.2017.07.009. Epub 2017 Jul 12.

Propping the optical and electronic properties of potential photo-sensitizers with different π-spacers: TD-DFT insights.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Basant A Ali, Nageh K Allam

Affiliations

  1. Energy Materials Laboratory, School of Sciences and Engineering, The American University in Cairo, New Cairo 11835, Egypt.
  2. Energy Materials Laboratory, School of Sciences and Engineering, The American University in Cairo, New Cairo 11835, Egypt. Electronic address: [email protected].

PMID: 28715692 DOI: 10.1016/j.saa.2017.07.009

Abstract

We report density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations on the widely used N3 dye (cis-[Ru(2,2'-bipyridine-4,4'-dicarboxylic acid)

Copyright © 2017 Elsevier B.V. All rights reserved.

Keywords: Charge transfer; DFT; DSSCs; N3 dye; TD-DFT

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