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Publications & Outputs

  1. 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 articlepeer-review

  2. 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

  3. 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 articlepeer-review

  4. 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