P1 Push‐Pull Dye as a Case Study in QM/MM Theoretical Characterization for Dye‐sensitized Solar Cell Organic Chromophores **
Abstract: In this work, an accurate modelling of the absorption spectrum and of the ground and excited state redox properties of the P1 dye – a benchmark system in p‐type Dye‐sensitized Solar Cells (p‐DSCs) – is presented. The computed values were obtained by means of a QM/MM approach that combines a low computational cost with a proper treatment of the effects of the environment. The good agreement between our theoretical‐computational estimates and the available experimental data underlines how a proper description of the redox thermodynamics of the ground and electronic excited states of the dye in a realistic environment can be provided by in silico modelling.
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Bibliographic citation
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P1 Push‐Pull Dye as a Case Study in QM/MM Theoretical Characterization for Dye‐sensitized Solar Cell Organic Chromophores ** ; volume:8 ; number:13 ; year:2023 ; extent:9
ChemistrySelect ; 8, Heft 13 (2023) (gesamt 9)
- Creator
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D'Annibale, Valeria
Chen, Cheng Giuseppe
Bonomo, Matteo
Dini, Danilo
D'Abramo, Marco
- DOI
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10.1002/slct.202204904
- URN
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urn:nbn:de:101:1-2023040415303156850637
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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14.08.2025, 10:47 AM CEST
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Associated
- D'Annibale, Valeria
- Chen, Cheng Giuseppe
- Bonomo, Matteo
- Dini, Danilo
- D'Abramo, Marco
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