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Spatial Contributions to Nuclear Magnetic Shieldings

[Image: see text] We develop a methodology for calculating, analyzing, and visualizing nuclear magnetic shielding densities which are calculated from the current density via the Biot–Savart relation. Atomic contributions to nuclear magnetic shielding constants can be estimated within our framework w...

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Detalhes bibliográficos
Publicado no:J Phys Chem A
Main Authors: Jinger, Rahul Kumar, Fliegl, Heike, Bast, Radovan, Dimitrova, Maria, Lehtola, Susi, Sundholm, Dage
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2021
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8023705/
https://ncbi.nlm.nih.gov/pubmed/33605721
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.0c10884
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