Ontology highlight
ABSTRACT:
SUBMITTER: Wilbraham L
PROVIDER: S-EPMC9814262 | biostudies-literature | 2020 Feb
REPOSITORIES: biostudies-literature
Wilbraham Liam L Smajli Denisa D Heath-Apostolopoulos Isabelle I Zwijnenburg Martijn A MA
Communications chemistry 20200205 1
Small aromatic molecules and their quinone derivatives find use in organic transistors, solar-cells, thermoelectrics, batteries and photocatalysts. These applications exploit the optoelectronic properties of these molecules and the ease by which such properties can be tuned by the introduction of heteroatoms and/or the addition of functional groups. We perform a high-throughput virtual screening using the xTB family of density functional tight-binding methods to map the optoelectronic property s ...[more]