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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| Published in: | PeerJ physical chemistry Vol. 7; p. e34 |
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| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
| Published: |
PeerJ Inc
06.01.2025
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| Subjects: | |
| ISSN: | 2689-7733, 2689-7733 |
| Online Access: | Get full text |
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