Home > Research > Browse

Results for DENSITY-FUNCTIONAL THEORY

Publications & Outputs

  1. New perspectives on the charging mechanisms of supercapacitors

    Forse, A. C., Merlet, C., Griffin, J. M. & Grey, C. P., 11/05/2016, In : Journal of the American Chemical Society. 138, 18, p. 5731-5744 14 p.

    Research output: Contribution to journalJournal article

  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 article

  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 article

  4. First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view

    Bonhomme, C., Gervais, C., Babonneau, F., Coelho, C., Pourpoint, F., Azais, T., Ashbrook, S. E., Griffin, J. M., Yates, J. R., Mauri, F. & Pickard, C. J., 11/2012, In : Chemical Society Reviews. 112, 11, p. 5733-5779 47 p.

    Research output: Contribution to journalLiterature review

  5. Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

    Peach, M. J. G. & Tozer, D. J., 4/10/2012, In : Journal of Physical Chemistry A. 116, 39, p. 9783-9789 7 p.

    Research output: Contribution to journalJournal article

  6. 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 article

  7. Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution

    Kerridge, A. & Kaltsoyannis, N., 26/04/2011, In : Chemistry - A European Journal. 17, 18, p. 5060-5067 8 p.

    Research output: Contribution to journalJournal article

  8. Negative Electron Affinities from DFT: Fluorination of Ethylene

    Peach, M. J. G., De Proft, F. & Tozer, D. J., 7/10/2010, In : The Journal of Physical Chemistry Letters. 1, 19, p. 2826-2831 6 p.

    Research output: Contribution to journalJournal article

  9. 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

  10. Complete H-1 resonance assignment of beta-maltose from H-1-H-1 DQ-SQ CRAMPS and H-1 (DQ-DUMBO)-C-13 SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations

    Webber, A. L., Elena, B., Griffin, J. M., Yates, J. R., Pham, T. N., Mauri, F., Pickard, C. J., Gil, A. M., Stein, R., Lesage, A., Emsley, L. & Brown, S. P., 2010, In : Physical Chemistry Chemical Physics. 12, 26, p. 6970-6983 14 p.

    Research output: Contribution to journalJournal article

  11. Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc

    Wu, W., Kerridge, A., Harker, A. H. & Fisher, A. J., 05/2008, In : Physical review B. 77, 18, 12 p., 184403.

    Research output: Contribution to journalJournal article

More results »