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Results for 1ST PRINCIPLES CALCULATIONS

Publications & Outputs

  1. First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view

    Bonhomme, C., Gervais, C., Babonneau, F., Coelho, C., Pourpoint, F., Azais, T., Ashbrook, S. E., Griffin, J. M., Yates, J. R., Mauri, F. & Pickard, C. J., 11/2012, In: Chemical Society Reviews. 112, 11, p. 5733-5779 47 p.

    Research output: Contribution to journalLiterature reviewpeer-review

  2. 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 journalJournal articlepeer-review