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Results for AB-INITIO

Publications & Outputs

  1. Sensing single molecules with carbon-boronnitride nanotubes

    Algharagholy, L., Pope, T., Al-Galiby, Q., Sadeghi, H., Bailey, S. & Lambert, C. J., 21/10/2015, In : Journal of Materials Chemistry C. 3, 39, p. 10273-10276 4 p.

    Research output: Contribution to journalJournal article

  2. Reaction between CH3O2 and BrO Radicals: a new source of upper troposphere lower stratosphere hydroxyl radicals

    Shallcross, D. E., Leather, K. E., Bacak, A., Xiao, P., Lee, E. P. F., Ng, M., Mok, D. K. W., Dyke, J. M., Hossaini, R., Chipperfield, M. P., Khan, M. A. H. & Percival, C. J., 14/05/2015, In : Journal of Physical Chemistry A. 119, 19, p. 4618-4632 15 p.

    Research output: Contribution to journalJournal article

  3. The thermodynamics of hydride precipitation: The importance of entropy, enthalpy and disorder

    Lumley, S. C., Grimes, R. W., Murphy, S. T., Burr, P. A., Chroneos, A., Chard-Tuckey, P. R. & Wenman, M. R., 15/10/2014, In : Acta Materialia. 79, p. 351-362 12 p.

    Research output: Contribution to journalJournal article

  4. Electronic properties of sculpturenes

    Algharagholy, L., Pope, T., Bailey, S. W. D. & Lambert, C. J., 31/01/2014, In : New Journal of Physics. 16, 23 p., 013060.

    Research output: Contribution to journalJournal article

  5. Vacancies and defect levels in III-V semiconductors

    Tahini, H. A., Chroneos, A., Murphy, S. T., Schwingenschloegl, U. & Grimes, R. W., 14/08/2013, In : Journal of Applied Physics. 114, 6, 9 p., 063517.

    Research output: Contribution to journalJournal article

  6. Shielding Constants and Chemical Shifts in DFT: Influence of Optimized Effective Potential and Coulomb-Attenuation

    Peach, M. J. G., Kattirtzi, J. A., Teale, A. M. & Tozer, D. J., 8/07/2010, In : Journal of Physical Chemistry A. 114, 26, p. 7179-7186 8 p.

    Research output: Contribution to journalJournal article

  7. Illustration of a TDDFT spatial overlap diagnostic by basis function exponent scaling

    Peach, M. J. G. & Tozer, D. J., 30/11/2009, In : Journal of Molecular Structure: THEOCHEM. 914, 1-3, p. 110-114 5 p.

    Research output: Contribution to journalJournal article

  8. Implementation of high resolution (43)Ca solid state NMR spectroscopy: toward the elucidation of calcium sites in biological materials

    Laurencin, D., Gervais, C., Wong, A., Coelho, C., Mauri, F., Massiot, D., Smith, M. E. & Bonhomme, C., 1/09/2009, In : Journal of the American Chemical Society. 131, 37, p. 13430-13440 11 p.

    Research output: Contribution to journalJournal article

  9. Excitation energies in density functional theory: An evaluation and a diagnostic test

    Peach, M. J. G., Benfield, P., Helgaker, T. & Tozer, D. J., 28/01/2008, In : Journal of Chemical Physics. 128, 4, 8 p., ARTN 044118.

    Research output: Contribution to journalJournal article