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Chemical Theory and Computation

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  1. 2015
  2. Published

    Understanding and advancing the coordination and redox chemistry of the actinides

    Kerridge, A., Woodall, S., Natrajan, L. S. & Kaden, P., 1/12/2015, Nuclear Future, 11.

    Research output: Contribution to specialist publication › Article

  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

    Assessing covalency in Cerium and Uranium hexachlorides: a correlated wavefunction and density functional theory study

    Beekmeyer, R. & Kerridge, A., 9/11/2015, In: Inorganics. 3, 4, p. 482-499 18 p.

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

  5. Published

    The Molecular Mechanism of α-Resorcinol's Asymmetric Crystal Growth from the Melt

    Ectors, P., Sae-Tang, W., Chatchawalsaisin, J., Zahn, D. & Anwar, J., 5/08/2015, In: Crystal Growth and Design. 15, 8, p. 4026-4031 6 p.

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

  6. Published

    Conceptual, self-assembling graphene nanocontainers

    Boothroyd, S. & Anwar, J., 30/06/2015, In: Nanoscale. 5 p.

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

  7. Published

    Neptunyl(VI) centred visible LMCT emission directly observable in the presence of uranyl(VI)

    Woodall, S., Swinburne, A. N., Ial Banik, N., Kerridge, A., Di Pietro, P., Adam, C., Kaden, P. & Natrajan, L. S., 28/03/2015, In: Chemical Communications. 51, 25, p. 5402-5405 4 p.

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

  8. Published

    Yttrium complexes of Arsine, Arsenide, and Arsinidene Ligands

    Pugh, T., Kerridge, A. & Layfield, R., 27/03/2015, In: Angewandte Chemie International Edition. 54, 14, p. 4255-4258 4 p.

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

  9. Published

    The complete-active-space self-consistent-field approach and its application to molecular complexes of the f-elements

    Kerridge, A., 03/2015, Computational methods in lanthanide and actinide chemistry. Dolg, M. (ed.). Chichester: Wiley, p. 121-144 24 p.

    Research output: Contribution in Book/Report/Proceedings - With ISBN/ISSN › Chapter

  10. Published

    Modelling analysis of the structure and porosity of covalent triazine-based frameworks

    Reece, C., Willock, D. J. & Trewin, A., 14/01/2015, In: Physical Chemistry Chemical Physics. 17, 2, p. 817-823 7 p.

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

  11. Published

    A proposal for a drug product Manufacturing Classification System (MCS) for oral solid dosage forms

    Leane, M., Pitt, K., Reynolds, G. & Anwar, J., 01/2015, In: Pharmaceutical Development and Technology. 20, 1, p. 12-21 10 p.

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

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