Combining cheminformatics methods with a pseudospectral implementation of time dependent density functional theory allows us to generate and screen spectra and spectral characteristics of a large number of organic dyes. Such a screening permits optimization and tuning of spectral properties of dyes in an automated fashion. Effects of emission and absorption, solvent effects, and implications for photostability will be discussed.

Virtual screening of organic dyes based on pseudospectral time dependent density functional theory

251st National Meeting (2016)

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