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Issue 33, 2009
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Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2

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Abstract

Solid-state NMR spectroscopy and GIPAW DFT calculations reveal the pronounced sensitivity of 79/81Br and 25Mg quadrupolar coupling constants to subtle aspects of solid state structure which were not previously detected by pXRD methods.

Graphical abstract: Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2

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Publication details

The article was received on 10 Jun 2009, accepted on 12 Jun 2009 and first published on 22 Jun 2009


Article type: Communication
DOI: 10.1039/B911448N
Citation: Phys. Chem. Chem. Phys., 2009,11, 7120-7122
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    Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2

    C. M. Widdifield and D. L. Bryce, Phys. Chem. Chem. Phys., 2009, 11, 7120
    DOI: 10.1039/B911448N

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