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Chemical Theory and Computation

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  1. 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

  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

    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

  4. Published

    Breaching the skin barrier - Insights from molecular simulation of model membranes

    Notman, R. & Anwar, J., 02/2013, In: Advanced Drug Delivery Reviews. 65, 2, p. 237-250 14 p.

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

  5. Published

    Structure of ice crystallized from supercooled water

    Malkin, T. L., Murray, B. J., Brukhno, A. V., Anwar, J. & Salzmann, C. G., 6/03/2012, In: Proceedings of the National Academy of Sciences of the United States of America. 109, 10, p. 4021-4021 1 p.

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

  6. Published

    The importance of second shell effects in the simulation of hydrated Sr2+ hydroxide complexes

    Makkos, E., Kerridge, A. & Kaltsoyannis, N., 2015, In: Dalton Transactions. 44, 25, p. 11572-11581 10 p.

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

  7. Published

    Ionic adsorption on the brucite (0001) surface: a periodic electrostatic embedded cluster method study

    Makkos, E., Kerridge, A., Austin, J. & Kaltsoyannis, N., 1/12/2016, In: Journal of Chemical Physics. 145, 13 p., 204708.

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

  8. Published

    New 3D supramolecular Zn(II)-coordinated self-assembled organic networks

    Lim, Z. B., Li, H., Sun, S., Lek, J. Y., Trewin, A., Lam, Y. M. & Grimsdale, A. C., 7/04/2012, In: Journal of Materials Chemistry. 22, 13, p. 6218-6231 14 p.

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

  9. Published

    Nanocrystal preparation: low-energy precipitation method revisited

    Khan, S., de Matas, M., Jiwen, Z. & Anwar, J., 2/05/2013, In: Crystal Growth and Design. 13, 7, p. 2766-2777 12 p.

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

  10. Published

    Nanocrystal recovery by use of carrier particles

    Khan, S., de Matas, M., Plakkot, S. & Anwar, J., 03/2014, In: Crystal Growth and Design. 14, 3, p. 1003-1009 7 p.

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

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