Rapid and Accurate Estimation of Activation Free Energy in Hydrogen Atom Transfer-Based C–H Activation Reactions: From Empirical Model to Artificial Neural Networks

[Image: see text] A well-performing machine learning (ML) model is obtained by using proper descriptors and artificial neural network (ANN) algorithms, which can quickly and accurately predict activation free energy in hydrogen atom transfer (HAT)-based sp(3) C–H activation. Density functional theor...

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Detalles Bibliográficos
Autores principales: Ma, Siqi, Wang, Shipeng, Cao, Jiawei, Liu, Fengjiao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9535641/
https://www.ncbi.nlm.nih.gov/pubmed/36211072
http://dx.doi.org/10.1021/acsomega.2c03252

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