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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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Bibliografische gegevens
Gepubliceerd in:Sci Data
Hoofdauteurs: Choudhary, Kamal, Ansari, Jaafar N., Mazin, Igor I., Sauer, Karen L.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: Nature Publishing Group UK 2020
Onderwerpen:
Online toegang: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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