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Density functional theory-based electric field gradient database

The deviation of the electron density around the nuclei from spherical symmetry determines the electric field gradient (EFG), which can be measured by various types of spectroscopy. Nuclear Quadrupole Resonance (NQR) is particularly sensitive to the EFG. The EFGs, and by implication NQR frequencies,...

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Detalhes bibliográficos
Publicado no:Sci Data
Main Authors: Choudhary, Kamal, Ansari, Jaafar N., Mazin, Igor I., Sauer, Karen L.
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7578653/
https://ncbi.nlm.nih.gov/pubmed/33087719
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41597-020-00707-8
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