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Results for 1ST-PRINCIPLES CALCULATIONS

Publications & Outputs

  1. A Combined Mg-25 Solid-State NMR and Ab Initio DFT Approach to Probe the Local Structural Differences in Magnesium Acetate Phases Mg(CH3COO)(2)center dot nH(2)O (n=0,1,4)

    Seymour, V. R., Day, S. P., Scholz, G., Scheurell, K., Iuga, D., Griffin, J. M., Kemnitz, E., Hanna, J. V. & Smith, M. E., 17/07/2018, In: ChemPhysChem. 19, 14, p. 1722-1732 11 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  2. Recent advances in solid-state nuclear magnetic resonance spectroscopy

    Ashbrook, S. E., Griffin, J. M. & Johnston, K. E., 12/06/2018, In: Annual Review of Analytical Chemistry. 11, p. 485-508 24 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  3. Water in the Earth's mantle: a solid-state NMR study of hydrous wadsleyite

    Griffin, J. M., Berry, A. J., Frost, D. J., Wimperis, S. & Ashbrook, S. E., 2013, In: Chemical Science. 4, 4, p. 1523-1538 16 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  4. Applications of NMR crystallography to problems in biomineralization: refinement of the crystal structure and P-31 solid-state NMR spectral assignment of octacalcium phosphate

    Davies, E., Duer, M. J., Ashbrook, S. E. & Griffin, J. M., 1/08/2012, In: Journal of the American Chemical Society. 134, 30, p. 12508-12515 8 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  5. A multinuclear solid-state NMR study of templated and calcined chabazite-type GaPO-34

    Amri, M., Ashbrook, S. E., Dawson, D. M., Griffin, J. M., Walton, R. I. & Wimperis, S., 19/07/2012, In: The Journal of Physical Chemistry C. 116, 28, p. 15048-15057 10 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  6. Ionothermal O-17 enrichment of oxides using microlitre quantities of labelled water

    Griffin, J. M., Clark, L., Seymour, V. R., Aldous, D. W., Dawson, D. M., Iuga, D., Morris, R. E. & Ashbrook, S. E., 2012, In: Chemical Science. 3, 7, p. 2293-2300 8 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  7. Se-77 solid-state NMR of inorganic and organoselenium systems: a combined experimental and computational study

    Griffin, J. M., Knight, F. R., Hua, G., Ferrara, J. S., Hogan, S. W. L., Woollins, J. D. & Ashbrook, S. E., 2/06/2011, In: The Journal of Physical Chemistry C. 115, 21, p. 10859-10872 14 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  8. Nb-93 NMR and DFT investigation of the polymorphs of NaNbO3

    Johnston, K. E., Griffin, J. M., Walton, R. I., Dawson, D. M., Lightfoot, P. & Ashbrook, S. E., 2011, In: Physical Chemistry Chemical Physics. 13, 16, p. 7565-7576 12 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  9. High-resolution F-19 MAS NMR spectroscopy: structural disorder and unusual J couplings in a fluorinated hydroxy-silicate

    Griffin, J. M., Yates, J. R., Berry, A. J., Wimperis, S. & Ashbrook, S. E., 10/11/2010, In: Journal of the American Chemical Society. 132, 44, p. 15651-15660 10 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  10. Molecular modeling, multinuclear NMR, and diffraction studies in the templated synthesis and characterization of the aluminophosphate molecular sieve STA-2

    Castro, M., Seymour, V. R., Carnevale, D., Griffin, J. M., Ashbrook, S. E., Wright, P. A., Apperley, D. C., Parker, J. E., Thompson, S. P., Fecant, A. & Bats, N., 29/07/2010, In: The Journal of Physical Chemistry C. 114, 29, p. 12698-12710 13 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  11. Dynamics on the microsecond timescale in hydrous silicates studied by solid-state H-2 NMR spectroscopy

    Griffin, J. M., Miller, A. J., Berry, A. J., Wimperis, S. & Ashbrook, S. E., 2010, In: Physical Chemistry Chemical Physics. 12, 12, p. 2989-2998 10 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

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