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Chemical Theory and Computation

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  1. 2014
  2. Published

    f-Orbital covalency in the actinocenes (An = Th-Cm): multiconfigurational studies and topological analysis

    Kerridge, A., 2014, In: RSC Advances. 4, 24, p. 12078-12086 9 p.

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

  3. Published

    Novel self-assembled 2D networks based on zinc metal ion co-ordination: synthesis and comparative study with 3D networks

    Rajwar, D., Liu, X., Lim, Z. B., Cho, S. J., Chen, S., Thomas, J. M. H., Trewin, A., Lam, Y. M., Sum, T. C. & Grimsdale, A. C., 2014, In: RSC Advances. 4, 34, p. 17680-17693 14 p.

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

  4. Published

    Optical excitation of MgO nanoparticles: a computational perspective

    Wobbe, M. C. C., Kerridge, A. & Zwijnenburg, M. A., 2014, In: Physical Chemistry Chemical Physics. 16, 40, p. 22052-22061 10 p.

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

  5. 2013
  6. Published

    Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study

    Kerridge, A., 14/12/2013, In: Dalton Transactions. 42, 46, p. 16428-16436 9 p.

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

  7. 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

  8. 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

  9. Published

    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 Journal/Magazine › Journal article › peer-review

  10. Published

    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 Journal/Magazine › Journal article › peer-review

  11. 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

  12. Published

    Collective displacements in a molecular crystal polymorphic transformation

    Zahn, D. & Anwar, J., 2013, In: RSC Advances. 31, p. 12810-12815 6 p.

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

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