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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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Dettagli Bibliografici
Pubblicato in:J Phys Chem A
Autori principali: Jinger, Rahul Kumar, Fliegl, Heike, Bast, Radovan, Dimitrova, Maria, Lehtola, Susi, Sundholm, Dage
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Chemical Society 2021
Accesso online: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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