Ontology highlight
ABSTRACT:
SUBMITTER: Nguyen LH
PROVIDER: S-EPMC6644371 | biostudies-literature | 2018 Aug
REPOSITORIES: biostudies-literature
ACS omega 20180809 8
This study presents a development in quantitative structure-property relationships (QSPRs) for research in organic semiconductor materials by introducing a new structural descriptor called "degree of π-orbital overlap" based on two-dimensional structure information of aromatic molecules. Application of this method to predict the electronic properties of polycyclic aromatic hydrocarbon (PAH) molecules, which are known to be the core component of many organic semiconductor materials, is presented. ...[more]