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Research

Dr Michael Peach

Lecturer

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  1. 2013
  2. Published

    On the triplet instability in TDDFT

    Peach, M., Tozer, D. J. & Warner, N., 2013, In: Molecular Physics. 111, 9-11, p. 1271-1274 4 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  3. Published

    Syntheses, structures, and comparison of the photophysical properties of cyclometalated iridium complexes containing the isomeric 1- and 2-(2′-pyridyl)pyrene ligands

    Edkins, R., Fucke, K., Peach, M., Crawford, A., Marder, T. & Beeby, A., 2013, In: Inorganic Chemistry. 52, 17, p. 9842-9860 19 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  4. 2012
  5. Published

    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 Journal/Magazine › Journal article › peer-review

  6. Published

    On the evaluation of the non-interacting kinetic energy in density functional theory

    Peach, M. J. G., Griffiths, D. G. J. & Tozer, D. J., 14/04/2012, In: Journal of Chemical Physics. 136, 14, 7 p., ARTN 144101.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  7. Published

    A new water... Na+ coordination motif in an unexpected diatrizoic acid disodium salt crystal form

    Fucke, K., Peach, M. J. G., Howard, J. A. K. & Steed, J. W., 2012, In: Chemical Communications. 48, 79, p. 9822-9824 3 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  8. 2011
  9. Published

    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 Journal/Magazine › Journal article › peer-review

  10. Published

    Exchange and correlation in density functional theory and quantum chemistry

    Peach, M. J. G., Tozer, D. J. & Handy, N. C., 03/2011, In: International Journal of Quantum Chemistry. 111, 3, p. 563-569 7 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  11. 2010
  12. Published

    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 Journal/Magazine › Journal article › peer-review

  13. Published

    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

  14. 2009
  15. Published

    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

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