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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Detalles Bibliográficos
Autores principales: Jinger, Rahul Kumar, Fliegl, Heike, Bast, Radovan, Dimitrova, Maria, Lehtola, Susi, Sundholm, Dage
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8023705/
https://www.ncbi.nlm.nih.gov/pubmed/33605721
http://dx.doi.org/10.1021/acs.jpca.0c10884

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8023705/
https://www.ncbi.nlm.nih.gov/pubmed/33605721
http://dx.doi.org/10.1021/acs.jpca.0c10884

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