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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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Bibliographic Details
Published in:Sci Data
Main Authors: Choudhary, Kamal, Ansari, Jaafar N., Mazin, Igor I., Sauer, Karen L.
Format: Artigo
Language:Inglês
Published: Nature Publishing Group UK 2020
Subjects:
Online Access: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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