New perspectives in the PAW/GIPAW approach: J(P-O-Si) coupling constants, antisymmetric parts of shift tensors and NQR predictions.

Journal article

In 2001, Pickard and Mauri implemented the gauge including projected augmented wave (GIPAW) protocol for first-principles calculations of NMR parameters using periodic boundary conditions (chemical shift anisotropy and electric field gradient tensors). In this paper, three potentially interesting perspectives in connection with PAW/GIPAW in solid-state NMR and pure nuclear quadrupole resonance (NQR) are presented: (i) the calculation of J coupling tensors in inorganic solids; (ii) the calcula...

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Authors: Bonhomme, C; Gervais, C; Coelho, C; Pourpoint, F; Azaïs, T

• Publication status: Published
• Journal: Magnetic resonance in chemistry : MRC
• Volume: 48 Suppl 1
• Issue: SUPPL. 1
• Pages: S86-102
• Publication date: 2010-12-01
• DOI: 10.1002/mrc.2635
• EISSN: 1097-458X
• ISSN: 0749-1581
• Language: English
• Keywords: Reference Standards; Quantum Theory; Silicon Compounds; Temperature; Magnetic Resonance Spectroscopy; Calcium Phosphates; Organic Chemicals