Aoussaj Sbai - Publications - Bridge of Knowledge

Aoussaj Sbai

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Year 2024

Singlet and triplet excited states of a series of BODIPY dyes as calculated by TDDFT and DLPNO-STEOM-CCSD methods
Publication
- A. Sbai
- J. Guthmuller
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS - Year 2024
The singlet and triplet excited states of three iodine substituted BODIPY dyes differing by their substituent (-phenyl, -phenylOH and -phenylNO2) at the meso position of the BODIPY core (BOD) are investigated by (TDA)-TDDFT and DLPNO-STEOM-CCSD calculations. An assessment of hybrid (B3LYP and MN15) and double hybrid (SOS-PBE-QIDH and SOS-ωPBEPP86) exchange-correlation functionals is performed with respect to the DLPNO-STEOM-CCSD...

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