Beyond predefined ligand libraries: a genetic algorithm approach for de novo discovery of catalysts for the Suzuki coupling reactions
This study introduces a novel approach for the de novo design of transition metal catalysts, leveraging the power of genetic algorithms and density functional theory calculations. By focusing on the Suzuki reaction, known for its significance in forming carbon-carbon bonds, we demonstrate the effect...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
PeerJ Inc.
2025-01-01
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| Series: | PeerJ Physical Chemistry |
| Subjects: | |
| Online Access: | https://peerj.com/articles/pchem-34.pdf |
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