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Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
Bond dissociation enthalpies (BDEs) of organic molecules play a fundamental role in determining chemical reactivity and selectivity. However, BDE computations at sufficiently high levels of quantum mechanical theory require substantial computing resources. In this paper, we develop a machine learnin...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7214445/ https://www.ncbi.nlm.nih.gov/pubmed/32393773 http://dx.doi.org/10.1038/s41467-020-16201-z |