Feed-Forward Neural Network for Predicting Enantioselectivity of the Asymmetric Negishi Reaction

[Image: see text] Density functional theory (DFT) is a powerful tool to model transition state (TS) energies to predict selectivity in chemical synthesis. However, a successful multistep synthesis campaign must navigate energetically narrow differences in pathways that create some limits to rapid an...

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Detalles Bibliográficos
Autores principales: Cuomo, Abbigayle E., Ibarraran, Sebastian, Sreekumar, Sanil, Li, Haote, Eun, Jungmin, Menzel, Jan Paul, Zhang, Pengpeng, Buono, Frederic, Song, Jinhua J., Crabtree, Robert H., Batista, Victor S., Newhouse, Timothy R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10540279/
https://www.ncbi.nlm.nih.gov/pubmed/37780365
http://dx.doi.org/10.1021/acscentsci.3c00512

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