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Research

Dr Michael Peach

Lecturer

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  1. 2022
  2. Published

    Artificial synthesis of covalent triazine frameworks for local structure and property determination

    Mollart, C., Holcroft, S., Peach, M. J. G., Rowling, A. & Trewin, A., 14/09/2022, In: Physical Chemistry Chemical Physics. 24, 34, p. 20025-20029 5 p.

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

  3. 2019
  4. Published

    Investigation of structure and dynamics in a photochromic molecular crystal by NMR crystallography

    Dale, B. L., Halcovitch, N. R., Peach, M. J. G. & Griffin, J. M., 1/05/2019, In: Magnetic Resonance in Chemistry. 57, 5, p. 230-242 13 p.

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

  5. 2018
  6. Published

    Molecular excited states from the SCAN functional

    Tozer, D. J. & Peach, M. J. G., 04/2018, In: Molecular Physics. 116, 11, p. 1504-1511 8 p.

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

  7. 2017
  8. Published

    Rapidly accessible "click" rotaxanes utilizing a single amide hydrogen bond templating motif

    Fletcher, B. E., Peach, M. J. G. & Evans, N. H., 7/04/2017, In: Organic and Biomolecular Chemistry . 15, 13, p. 2797-2803 7 p.

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

  9. 2016
  10. Published

    The synthesis of a pyridine-: N -oxide isophthalamide rotaxane utilizing supplementary amide hydrogen bond interactions

    Evans, N. H., Gell, C. & Peach, M. J. G., 7/09/2016, In: Organic and Biomolecular Chemistry . 14, 33, p. 7972-7981 10 p.

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

  11. 2015
  12. Published

    Fractional electron loss in approximate DFT and Hartree–Fock theory

    Peach, M. J. G., Tozer, D. J., Teale, A. M. & Helgaker, T., 10/11/2015, In: Journal of Chemical Theory and Computation. 11, 11, p. 5262-5268 7 p.

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

  13. Published

    Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants

    Cheng, C. Y., Ryley, M. S., Peach, M., Tozer, D. J., Helgaker, T. & Teale, A. M., 2015, In: Molecular Physics. 113, 13-14, p. 1937-1951 15 p.

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

  14. 2014
  15. Published

    Density functional theory and its applications

    Tozer, D. J. & Peach, M. J. G., 28/07/2014, In: Physical Chemistry Chemical Physics. 16, 28, p. 14333 1 p.

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

  16. 2013
  17. Published

    Assessment of tuning methods for enforcing approximate energy linearity in range-separated hybrid functionals

    Gledhill, J., Peach, M. & Tozer, D. J., 8/10/2013, In: Journal of Chemical Theory and Computation. 9, 10, p. 4414-4420 7 p.

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

  18. 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

  19. 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

  20. 2012
  21. 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

  22. 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

  23. 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

  24. 2011
  25. 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

  26. 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

  27. 2010
  28. 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

  29. 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

  30. 2009
  31. 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

  32. Published

    Mechanistic insights into the cytochrome P450-mediated oxidation and rearrangement of littorine in tropane alkaloid biosynthesis

    Nasomjai, P., Reed, D. W., Tozer, D. J., Peach, M. J. G., Slawin, A. M. Z., Covello, P. S. & O'Hagan, D., 21/09/2009, In: ChemBioChem. 10, 14, p. 2382-2393 12 p.

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

  33. Published

    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 Journal/Magazine › Journal article › peer-review

  34. Published

    Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

    Besley, N. A., Peach, M. J. G. & Tozer, D. J., 2009, In: Physical Chemistry Chemical Physics. 11, 44, p. 10350-10358 9 p.

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

  35. 2008
  36. Published

    Adiabatic connection forms in density functional theory: H(2) and the He isoelectronic series

    Peach, M. J. G., Miller, A. M., Teale, A. M. & Tozer, D. J., 14/08/2008, In: Journal of Chemical Physics. 129, 6, 7 p., ARTN 064105.

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

  37. Published

    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

  38. 2007
  39. Published

    Structural and electronic properties of polvacetylene and polyyne from hybrid and coulomb-attenuated density functionals

    Peach, M. J. G., Tellgren, E. I., Salek, P., Helgaker, T. & Tozer, D. J., 22/11/2007, In: Journal of Physical Chemistry A. 111, 46, p. 11930-11935 6 p.

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

  40. Published

    Modeling the adiabatic connection in H-2

    Peach, M. J. G., Teale, A. M. & Tozer, D. J., 28/06/2007, In: Journal of Chemical Physics. 126, 24, 9 p., 244104.

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

  41. Published

    An electrostatic gauche effect in beta-fluoro- and beta-hydroxy-N-ethylpyridinium cations

    Gooseman, N. E. J., O'Hagan, D., Peach, M. J. G., Slawin, A. M. Z., Tozer, D. J. & Young, R. J., 2007, In: Angewandte Chemie International Edition. 46, 31, p. 5904-5908 5 p.

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

  42. 2006
  43. Published

    Assessment of a Coulomb-attenuated exchange-correlation energy functional

    Peach, MJG., Helgaker, T., Salek, P., Keal, TW., Lutnaes, OB., Tozer, DJ. & Handy, NC., 7/02/2006, In: Physical Chemistry Chemical Physics. 8, 5, p. 558-562 5 p.

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

  44. Published

    Influence of Coulomb-attenuation on exchange-correlation functional quality

    Peach, M. J. G., Cohen, A. J. & Tozer, D. J., 2006, In: Physical Chemistry Chemical Physics. 8, 39, p. 4543-4549 7 p.

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

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