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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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Enregistré dans:
Détails bibliographiques
Publié dans:Sci Data
Auteurs principaux: Choudhary, Kamal, Ansari, Jaafar N., Mazin, Igor I., Sauer, Karen L.
Format: Artigo
Langue:Inglês
Publié: Nature Publishing Group UK 2020
Sujets:
Accès en ligne: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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