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231226s2024 xx |||||o 00| ||eng c |
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|a 10.1002/adma.202305602
|2 doi
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|a DE-627
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|a eng
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| 100 |
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|a Blaskovits, J Terence
|e verfasserin
|4 aut
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| 245 |
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|a Data-Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top-Down/Bottom-Up Design
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|c 2024
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 11.01.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2023 The Authors. Advanced Materials published by Wiley-VCH GmbH.
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|a The high-throughput exploration and screening of molecules for organic electronics involves either a 'top-down' curation and mining of existing repositories, or a 'bottom-up' assembly of user-defined fragments based on known synthetic templates. Both are time-consuming approaches requiring significant resources to compute electronic properties accurately. Here, 'top-down' is combined with 'bottom-up' through automatic assembly and statistical models, thus providing a platform for the fragment-based discovery of organic electronic materials. This study generates a top-down set of 117K synthesized molecules containing structures, electronic and topological properties and chemical composition, and uses them as building blocks for bottom-up design. A tool is developed to automate the coupling of these building blocks at their C(sp2/sp)-H bonds, providing a fundamental link between the two dataset construction philosophies. Statistical models are trained on this dataset and a subset of resulting top-down/bottom-up compounds, enabling on-the-fly prediction of ground and excited state properties with high accuracy across organic compound space. With access to ab initio-quality optical properties, this bottom-up pipeline may be applied to any materials design campaign using existing compounds as building blocks. To illustrate this, over a million molecules are screened for singlet fission. tThe leading candidates provide insight into the features promoting this multiexciton-generating process
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|a Journal Article
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|a chemical building blocks
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|a computational screening
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|a donor-acceptor materials
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| 650 |
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4 |
|a singlet fission
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| 650 |
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4 |
|a statistical models
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| 700 |
1 |
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|a Laplaza, Ruben
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Vela, Sergi
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Corminboeuf, Clémence
|e verfasserin
|4 aut
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| 773 |
0 |
8 |
|i Enthalten in
|t Advanced materials (Deerfield Beach, Fla.)
|d 1998
|g 36(2024), 2 vom: 12. Jan., Seite e2305602
|w (DE-627)NLM098206397
|x 1521-4095
|7 nnns
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| 773 |
1 |
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|g volume:36
|g year:2024
|g number:2
|g day:12
|g month:01
|g pages:e2305602
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| 856 |
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|u http://dx.doi.org/10.1002/adma.202305602
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