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- Roy, Juganta K.; Kar, Supratik; Leszczynski, Jerzy
- Journal of physical chemistry 2019 v.123 no.6 pp. 3309-3320
- density functional theory; dyes; electric potential; models; moieties; optical properties; photostability; pyrazines; semiconductors; solar cells; spectral analysis; titanium dioxide
- ... Seven D–A−π–A-based indoline (IND) dyes that were designed via quantitative-structure–property relationship modeling have been comprehensively investigated using computational approaches to evaluate their prospect of application in future dye-sensitized solar cells (DSSCs). An array of optoelectronic properties of the isolated dye and dyes adsorbed on a TiO₂ cluster that simulates the semiconducto ...