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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| 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 |