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...

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Detalles Bibliográficos
Autores principales: St. John, Peter C., Guan, Yanfei, Kim, Yeonjoon, Kim, Seonah, Paton, Robert S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Article
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

Internet

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

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