A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids

[Image: see text] Nuclear magnetic resonance (NMR) chemical shifts are a direct probe of local atomic environments and can be used to determine the structure of solid materials. However, the substantial computational cost required to predict accurate chemical shifts is a key bottleneck for NMR cryst...

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Detalles Bibliográficos
Autores principales: Cordova, Manuel, Engel, Edgar A., Stefaniuk, Artur, Paruzzo, Federico, Hofstetter, Albert, Ceriotti, Michele, Emsley, Lyndon
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9549463/
https://www.ncbi.nlm.nih.gov/pubmed/36237276
http://dx.doi.org/10.1021/acs.jpcc.2c03854

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9549463/
https://www.ncbi.nlm.nih.gov/pubmed/36237276
http://dx.doi.org/10.1021/acs.jpcc.2c03854

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