most citedRapid Computational Optimization of Molecular Properties using Genetic Algorithms: Searching Across Millions of Compounds for Organic Photovoltaic Materials

15 citations · 15 across the 2 of their papers we have counts for

collaborators

2 papers

physics.app-ph2017★ 15 cited

Rapid Computational Optimization of Molecular Properties using Genetic Algorithms: Searching Across Millions of Compounds for Organic Photovoltaic Materials

Ilana Y. Kanal, Geoffrey R. Hutchison

Conjugated organic molecules represent an important area of materials chemistry for both fundamental scientific exploration and technological applications. Using a genetic algorith…

physics.app-ph2017

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…