Calculating NMR chemical shifts using the augmented plane-wave method
Author:
Publisher
American Physical Society (APS)
Subject
Condensed Matter Physics,Electronic, Optical and Magnetic Materials
Link
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.89.014402/fulltext
Reference42 articles.
1. First-Principles Calculation of the 17O NMR Parameters in Ca Oxide and Ca Aluminosilicates: the Partially Covalent Nature of the Ca−O Bond, a Challenge for Density Functional Theory
2. Solid-state NMR calculations for metal oxides and gallates: Shielding and quadrupolar parameters for perovskites and related phases
3. NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
4. Solid-State127I NMR and GIPAW DFT Study of Metal Iodides and Their Hydrates: Structure, Symmetry, and Higher-Order Quadrupole-Induced Effects
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