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 Journal/Magazine › Journal article › peer-review

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 Journal/Magazine › Journal article › peer-review

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 Journal/Magazine › Journal article › peer-review

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 Journal/Magazine › Journal article › peer-review

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 Journal/Magazine › Journal article › peer-review

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 Journal/Magazine › Journal article › peer-review

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 Journal/Magazine › Journal article › peer-review

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 Journal/Magazine › Journal article › peer-review

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 Journal/Magazine › Journal article › peer-review