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Results for Density functional theory

Publications & Outputs

  1. 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 journalJournal articlepeer-review

  2. 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 journalJournal articlepeer-review

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

    Neilson, W. D., Steele, H. & Murphy, S. T., 7/07/2021, In: The Journal of Physical Chemistry C. 125, 28, p. 15560-15568 9 p.

    Research output: Contribution to journalJournal articlepeer-review

  4. 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 journalJournal articlepeer-review

  5. 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 journalJournal articlepeer-review

  6. 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 journalJournal articlepeer-review

  7. 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 journalJournal articlepeer-review

  8. 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 journalJournal articlepeer-review

  9. 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 journalJournal articlepeer-review

  10. Electrochemical kinetics: a surface-science supported picture of hydrogen electrochemistry on Ru(0001) and Pt/Ru(0001)

    Mercer, M. & Hoster, H. E., 11/2017, In: Electrocatalysis. 8, 6, p. 518-529 12 p.

    Research output: Contribution to journalJournal articlepeer-review

  11. The effect of Nb on the corrosion and hydrogen pick-up of Zr alloys

    Bell, B. D. C., Murphy, S. T., Grimes, R. W. & Wenman, M. R., 15/06/2017, In: Acta Materialia. 132, p. 425-431 7 p.

    Research output: Contribution to journalJournal articlepeer-review

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