Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds.

ABSTRACT: We present a data set of 48182 organic semiconductors, constituted of molecules that were prepared with a documented synthetic pathway and are stable in solid state. We based our search on the Cambridge Structural Database, from which we selected semiconductors with a computational funnel procedure. For each entry we provide a set of electronic properties relevant for organic materials research, and the electronic wavefunction for further calculations and/or analyses. This data set has low bias because it was not built from a set of materials designed for organic electronics, and thus it provides an excellent starting point in the search of new applications for known materials, with a great potential for novel physical insight. The data set contains molecules used as benchmarks in many fie

SUBMITTER: Omar OH 

PROVIDER: S-EPMC8844419 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature