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Results for Density functional theory

Publications & Outputs

  1. The accommodation of lithium in bulk ZrO2

    Stephens, G. F., Than, Y. R., Neilson, W., Evitts, L. J., Wenman, M. R., Murphy, S. T., Grimes, R. W., Cole-Baker, A., Ortner, S., Gotham, N., Rushton, M. J. D., Lee, W. E. & Middleburgh, S. C., 15/12/2021, In: Solid State Ionics. 373, 7 p., 115813.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  2. Fundamental properties of octalithium plumbate ceramic breeder material

    Davies, A. W. & Murphy, S. T., 15/08/2021, In: Journal of Nuclear Materials. 552, 8 p., 152982.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  3. Mesoscopic simulations of thein situNMR spectra of porous carbon based supercapacitors: electronic structure and adsorbent reorganisation effects

    Sasikumar, A., Belhboub, A., Bacon, C., Forse, A. C., Griffin, J. M., Grey, C. P., Simon, P. & Merlet, C., 14/08/2021, In: Physical Chemistry Chemical Physics. 23, 30, p. 15925-15934 10 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  4. Evolving Defect Chemistry of (Pu,Am)O2± x

    Neilson, W. D., Steele, H. & Murphy, S. T., 22/07/2021, In: The Journal of Physical Chemistry C. 125, 28, p. 15560-15568 9 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  5. Selective anchoring groups for molecular electronic junctions with ITO electrodes

    Planje, I. J., Davidson, R. J., Vezzoli, A., Daaoub, A., Sangtarash, S., Sadeghi, H., Martín, S., Cea, P., Lambert, C. J., Beeby, A., Higgins, S. J. & Nichols, R. J., 26/02/2021, In: ACS Sensors. 6, 2, p. 530-537 8 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  6. The defect chemistry of non-stoichiometric PuO2±x

    Neilson, W. D., Pegg, J. T., Steele, H. & Murphy, S. T., 11/02/2021, In: Physical Chemistry Chemical Physics. 23, 8, p. 4544-4554 11 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  7. Improved Understanding of Atomic Ordering in Y4SixAl2- xO9- xNxMaterials Using a Combined Solid-State NMR and Computational Approach

    Seymour, V. R., Griffin, J. M., Griffith, B. E., Page, S. J., Iuga, D., Hanna, J. V. & Smith, M. E., 29/10/2020, In: The Journal of Physical Chemistry C. 124, 43, p. 23976-23987 12 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  8. Influence of Lithium Vacancy Defects on Tritium Diffusion in β-Li2TiO3

    Goswami, K. N. & Murphy, S. T., 11/06/2020, In: Journal of Physical Chemistry C. 124, 23, p. 12286-12294 9 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  9. The effect of Sn-VO defect clustering on Zr alloy corrosion

    Bell, B. D. C., Murphy, S. T., Grimes, R. W. & Wenman, M. R., 15/08/2018, In: Corrosion Science. 141, p. 14-17 4 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  10. Reversible Anion-Driven Switching of an Organic 2D Crystal at a Solid–Liquid Interface

    Cui, K., Mali, K. S., Wu, D., Feng, X., Müllen, K., Walter, M., De Feyter, S. & Mertens, S. F. L., 13/12/2017, In: Small. 13, 46, 1702379.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  11. Surface Structure of TiO2 Rutile (011) Exposed to Liquid Water

    Balajka, J., Aschauer, U., Mertens, S. F. L., Selloni, A., Schmid, M. & Diebold, U., 30/11/2017, In: Journal of Physical Chemistry C. 121, 47, p. 26424-26431 8 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

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