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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Bibliografski detalji
Izdano u:J Phys Chem A
Glavni autori: Jinger, Rahul Kumar, Fliegl, Heike, Bast, Radovan, Dimitrova, Maria, Lehtola, Susi, Sundholm, Dage
Format: Artigo
Jezik:Inglês
Izdano: American Chemical Society 2021
Online pristup: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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