Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 140, Issue 48, Pages 16370-16386Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.8b07985
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Funding
- EPFL
- European Research Council (ERC) [306528 COMPOREL]
- European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant [701885]
- National Centre of Competence in Research (NCCR) 'Materials' Revolution: Computational Design and Discovery of Novel Materials (MARVEL)' of the Swiss National Science Foundation (SNSF)
- Marie Curie Actions (MSCA) [701885] Funding Source: Marie Curie Actions (MSCA)
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The performance and key electronic properties of molecular organic semiconductors are dictated by the interplay between the chemistry of the molecular core and the intermolecular factors of which manipulation has inspired both experimentalists and theorists. This Perspective presents major computational challenges and modern methodological strategies to advance the field. The discussion ranges from insights and design principles at the quantum chemical level, in-depth atomistic modeling based on multiscale protocols, morphological prediction and characterization as well as energy-property maps involving data-driven analysis. A personal overview of the past achievements and future direction is also provided.
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