Machine-learning assisted design principle search for singlet fission: an example study of cibalackrot
Abstract This work uses quantum chemistry calculations and machine learning to explore design rules for singlet fission in a chemical space of four million indigoid derivatives. We identify ~400,000 derivatives of 2,2′-diethenyl cibalackrot, which theoretically fulfil the energy conditions for exoer...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-08-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-022-00860-1 |