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Title: Electronic structure and optical properties of isolated and TiO<sub>2</sub>‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT.
Authors: Daoudi, Syrine; Semmeq, Abderrahmane; Badawi, Michael; Assfeld, Xavier; Arfaoui, Youssef; Pastore, Mariachiara
Publication: Journal of Computational Chemistry, 2019, Vol 40, Issue 29, p2530
ISSN: 0192-8651
Publication type: Academic Journal
DOI: 10.1002/jcc.26027

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Electronic structure and optical properties of isolated and TiO<sub>2</sub>‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT.