Ontology highlight
ABSTRACT:
SUBMITTER: Wilbraham L
PROVIDER: S-EPMC6307085 | biostudies-literature | 2018 Dec
REPOSITORIES: biostudies-literature
Wilbraham Liam L Berardo Enrico E Turcani Lukas L Jelfs Kim E KE Zwijnenburg Martijn A MA
Journal of chemical information and modeling 20180716 12
We propose a general high-throughput virtual screening approach for the optical and electronic properties of conjugated polymers. This approach makes use of the recently developed xTB family of low-computational-cost density functional tight-binding methods from Grimme and co-workers, calibrated here to (Time-Dependent) Density Functional Theory ((TD)DFT) data computed for a representative diverse set of (co)polymers. Parameters drawn from the resulting calibration using a linear model can then ...[more]