15 citations · 15 across the 3 of their papers we have counts for
3 papers
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…
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…
A Sobering Assessment of Small-Molecule Force Field Methods for Low Energy Conformer Predictions
Ilana Y. Kanal, John A. Keith, Geoffrey R. Hutchison
We have carried out a large scale computational investigation to assess the utility of common small-molecule force fields for computational screening of low energy conformers of ty…