Implicit and explicit host effects on excitons in pentacene derivatives

An ab initio study of the effects of implicit and explicit hosts on the excited state properties of pentacene and its nitrogen-based derivatives has been performed using ground state density functional theory (DFT), time-dependent DFT, and ΔSCF. We observe a significant solvatochromic redshift in th...

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Veröffentlicht in:	The Journal of chemical physics 2018-03, Vol.148 (10), p.104108-104108
Hauptverfasser:	Charlton, R. J., Fogarty, R. M., Bogatko, S., Zuehlsdorff, T. J., Hine, N. D. M., Heeney, M., Horsfield, A. P., Haynes, P. D.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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