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Results for AB-INITIO CALCULATIONS

Publications & Outputs

  1. Accommodation of tin in tetragonal ZrO2

    Bell, B. D. C., Murphy, S. T., Burr, P. A., Grimes, R. W. & Wenman, M. R., 28/02/2015, In: Journal of Applied Physics. 117, 8, 7 p., 084901.

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

  2. 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

  3. Bespoke force field for simulating the molecular dynamics of porous organic cages

    Holden, D., Jelfs, K. E., Cooper, A. I., Trewin, A. & Willock, D. J., 9/08/2012, In: The Journal of Physical Chemistry C. 116, 31, p. 16639-16651 13 p.

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