Inverse Design of Conjugated Polymers from Computed Electronic Structure Properties: Model Chemistries of Polythiophenes

Ilana Y. Kanal, Steven G. Owens, Andrey B. Sharapov +1

Using a diverse set of 100 oligothiophenes, extrapolated oligomer and polymer HOMO, LUMO and HOMO-LUMO gaps are shown to be accurately estimated from the computed values of the tri…