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Publications & Outputs

  1. New insights into dihydrogenphosphate recognition with dirhenium(I) tricarbonyl complexes bridged by a thiourea moiety

    Blackburn, A. L., Baker, N. C. A. & Fletcher, N. C., 2014, In: RSC Advances. 4, 35, p. 18442-18452 11 p.

    Research output: Contribution to journalJournal articlepeer-review

  2. Emission spectroscopy of uranium(IV) compounds: a combined synthetic, spectroscopic and computational study

    Hashem, E., Swinburne, A. N., Schulzke, C., Evans, R. C., Platts, J. A., Kerridge, A., Natrajan, L. S. & Baker, R. J., 7/04/2013, In: RSC Advances. 3, 13, p. 4350-4361 12 p.

    Research output: Contribution to journalJournal articlepeer-review

  3. A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency

    Kerridge, A., 14/02/2013, In: Physical Chemistry Chemical Physics. 15, 6, p. 2197-2209 13 p.

    Research output: Contribution to journalJournal articlepeer-review

  4. Influence of triplet instabilities in TDDFT

    Peach, M. J. G., Williamson, M. J. & Tozer, D. J., 11/2011, In: Journal of Chemical Theory and Computation. 7, 11, p. 3578-3585 8 p.

    Research output: Contribution to journalJournal articlepeer-review

  5. Are the ground states of the later actinocenes multiconfigurational? all-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)(2) (An = Th, U, Pu, Cm)

    Kerridge, A. & Kaltsoyannis, N., 30/07/2009, In: Journal of Physical Chemistry A. 113, 30, p. 8737-8745 9 p.

    Research output: Contribution to journalJournal articlepeer-review

  6. TDDFT diagnostic testing and functional assessment for triazene chromophores

    Peach, M. J. G., Le Sueur, C. R., Ruud, K., Guillaume, M. & Tozer, D. J., 2009, In: Physical Chemistry Chemical Physics. 11, 22, p. 4465-4470 6 p.

    Research output: Contribution to journalJournal articlepeer-review

  7. Assessment of a Coulomb-attenuated exchange-correlation energy functional

    Peach, MJG., Helgaker, T., Salek, P., Keal, TW., Lutnaes, OB., Tozer, DJ. & Handy, NC., 7/02/2006, In: Physical Chemistry Chemical Physics. 8, 5, p. 558-562 5 p.

    Research output: Contribution to journalJournal articlepeer-review