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High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

[Image: see text] 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-worke...

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Publicat a:J Chem Inf Model
Autors principals: Wilbraham, Liam, Berardo, Enrico, Turcani, Lukas, Jelfs, Kim E., Zwijnenburg, Martijn A.
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2018
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC6307085/
https://ncbi.nlm.nih.gov/pubmed/29940733
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00256
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