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DFT/TDDFT in silico design of ullazine-derived D-π-A-π-A dye photosensitiser

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A set of ullazine-derived D-π-A-π-A photosensitizers were considered and selected for the potential dye with the best performance via computational approaches. The designed dyes HJ1~HJ13, which originated from YZ7, were... Click to show full abstract

A set of ullazine-derived D-π-A-π-A photosensitizers were considered and selected for the potential dye with the best performance via computational approaches. The designed dyes HJ1~HJ13, which originated from YZ7, were...

Keywords: silico design; tddft silico; design ullazine; derived dye; ullazine derived; dft tddft

Journal Title: New Journal of Chemistry
Year Published: 2023

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