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Journal article

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

Abstract:

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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Publication status:
Published

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Publisher copy:
10.1002/mrc.2635

Authors


Bonhomme, C More by this author
Gervais, C More by this author
Pourpoint, F More by this author
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Journal:
Magnetic resonance in chemistry : MRC
Volume:
48 Suppl 1
Issue:
SUPPL. 1
Pages:
S86-102
Publication date:
2010-12-05
DOI:
EISSN:
1097-458X
ISSN:
0749-1581
URN:
uuid:b20c2d95-547c-427c-96e3-698dd5bf6ec3
Source identifiers:
179073
Local pid:
pubs:179073

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