Size-Reduced Basis Set Calculation of Accurate Isotropic Nuclear Magnetic Shieldings Using CTOCD-GRRO and GPRO Methods in Amino Acids and Oligopeptides

[Image: see text] The origin-independent magnetically induced CTOCD-GRRO and -GPRO (after continuous transformation of the origin of the current density-gradient of ρ and gradient of a power of ρ) current densities are shown to vary linearly with respect to their own defining α and β parameters. The...

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Detalles Bibliográficos
Autores principales: Orza, Michele, Berger, Raphael J. F., Monaco, Guglielmo, Zanasi, Riccardo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10084456/
https://www.ncbi.nlm.nih.gov/pubmed/36951918
http://dx.doi.org/10.1021/acs.jpca.2c08271

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10084456/
https://www.ncbi.nlm.nih.gov/pubmed/36951918
http://dx.doi.org/10.1021/acs.jpca.2c08271

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