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 Journal/Magazine › Literature review › peer-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 Journal/Magazine › Journal article › peer-review