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Real-time prediction of (1)H and (13)C chemical shifts with DFT accuracy using a 3D graph neural network

Nuclear magnetic resonance (NMR) is one of the primary techniques used to elucidate the chemical structure, bonding, stereochemistry, and conformation of organic compounds. The distinct chemical shifts in an NMR spectrum depend upon each atom's local chemical environment and are influenced by b...

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Detalles Bibliográficos
Autores principales:	Guan, Yanfei, Shree Sowndarya, S. V., Gallegos, Liliana C., St. John, Peter C., Paton, Robert S.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8457395/ https://www.ncbi.nlm.nih.gov/pubmed/34667567 http://dx.doi.org/10.1039/d1sc03343c

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