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In the present paper, density functional theory (DFT) has been applied to the study of the activation mechanism of a new selenium azo‐rhodamine (azoSeRho) in presence of the tripeptide thiol, glutathione (GSH), as potent activatable photosensitizer to be employed in photodynamic therapy. The introduction of the azo group into the conjugated system of the seleno‐rhodamine dye and its reaction with...
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