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Chemical Theory and Computation

  1. Journal article
  2. 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 journalJournal article

  3. Published

    Structure and Properties of a Nanoporous Supercapacitor

    Fayon, P., Thomas, J. M. H. & Trewin, A., 17/11/2016, In : The Journal of Physical Chemistry C. 120, 45, p. 25880-25891 12 p.

    Research output: Contribution to journalJournal article

  4. E-pub ahead of print

    Concomitant Carboxylate and Oxalate Formation From the Activation of CO2 by a Thorium(III) Complex

    Formanuik, A., Ortu, F., Inman, C., Kerridge, A., Castro, L., Maron, L. & Mills, D., 27/10/2016, In : Chemistry - A European Journal.

    Research output: Contribution to journalJournal article

  5. Published

    Topological study of bonding in aquo and bis(triazinyl)pyridine complexes of trivalent lanthanides and actinides: does covalency imply stability?

    Fryer-Kanssen, I., Austin, J. & Kerridge, A., 17/10/2016, In : Inorganic Chemistry. 55, 20, p. 10034-10042 9 p.

    Research output: Contribution to journalJournal article

  6. Published

    Assessing covalency in equatorial U-N bonds: density based measures of bonding in BTP and isoamethyrin complexes of uranyl

    Di Pietro, P. & Kerridge, A., 7/07/2016, In : Physical Chemistry Chemical Physics. 18, 25, p. 16830-16839 10 p.

    Research output: Contribution to journalJournal article

  7. Published

    Emergence of comparable covalency in isostructural cerium(IV)– and uranium(IV)–carbon multiple bonds

    Gregson, M., Lu, E., McInnes, E., Hennig, C., Scheinost, A., McMaster, J., Lewis, W., Blake, A., Kerridge, A. & Liddle, S., 1/05/2016, In : Chemical Science. 7, 5, p. 3286-3297 12 p.

    Research output: Contribution to journalJournal article

  8. Published

    White phosphorus activation by a Th(III) complex

    Formanuik, A., Ortu, F., Beekmeyer, R., Kerridge, A., Adams, R. & Mills, D., 14/02/2016, In : Dalton Transactions. 45, 6, p. 2390-2393 4 p.

    Research output: Contribution to journalJournal article

  9. Published

    U−Oyl stretching vibrations as a quantitative measure of the equatorial bond covalency in uranyl complexes: a quantum-chemical investigation

    Di Pietro, P. & Kerridge, A., 19/01/2016, In : Inorganic Chemistry. 55, 2, p. 573-583 11 p.

    Research output: Contribution to journalJournal article

  10. Published

    Dithio- and Diselenophosphinate Thorium(IV) and Uranium(IV) complexes: molecular and electronic structure, spectroscopy, and transmetalation reactivity

    Behrle, A., Kerridge, A. & Walensky, J., 21/12/2015, In : Inorganic Chemistry. 54, 24, p. 11625-11636 12 p.

    Research output: Contribution to journalJournal article

  11. Published

    Secondary crystal nucleation: nuclei breeding factory uncovered

    Anwar, J., Khan, S. & Lindfors, L., 1/12/2015, In : Angewandte Chemie International Edition. 54, 49, p. 14681-14684 4 p.

    Research output: Contribution to journalJournal article

  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 journalJournal article

  13. 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 journalJournal article

  14. 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 journalJournal article

  15. Published

    Conceptual, self-assembling graphene nanocontainers

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

    Research output: Contribution to journalJournal article

  16. 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 journalJournal article

  17. 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 journalJournal article

  18. 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 journalJournal article

  19. 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 journalJournal article

  20. Published

    Solvent and additive interactions as determinants in the nucleation pathway: general discussion

    Sun, C. C., Sun, W., Price, S., Hughes, C., Ter Horst, J., Veesler, S., Lewtas, K., Myerson, A., Pan, H., Coquerel, G., van den Ende, J., Meekes, H., Mazzotti, M., Rosbottom, I., Taulelle, F., Black, S., Mackenzie, A., Janbon, S., Vekilov, P., Threlfall, T. & 26 others, Turner, T., Back, K., Cuppen, H., Toroz, D., Sefcik, J., Lovelock, J., Hammond, R., Candoni, N., Simone, E., Ward, M., Bertran, C. A., Vetter, T., Sear, R., De Yoreo, J., Davey, R., Anwar, J., Santiso, E., Wu, D. T., Roberts, K., Peters, B., Schroeder, S., Jones, F., Rasmuson, A., Cölfen, H., Zeglinski, J. & Salvalaglio, M., 2015, In : Faraday Discussions. 179, p. 383-420 38 p.

    Research output: Contribution to journalJournal article

  21. Published

    Molecular self-assembly and clustering in nucleation processes: general discussion

    Price, S., Veesler, S., Pan, H., Lewtas, K., Smets, M., Rimez, B., Myerson, A., Hughes, C., Hare, A., Zhang, F., Meekes, H., Mazzotti, M., Rosbottom, I., Khamar, D., van den Ende, J., Fabian, L., Black, S., Taulelle, F., Gich, M., Vekilov, P. & 19 others, Toroz, D., Bertran, C. A., Sefcik, J., Schroeder, S., Booth, S., Rasmuson, A., Breynaert, E., Simone, E., Hammond, R., Sear, R., de Yoreo, J., Davey, R., Anwar, J., Ristic, R., Camacho Corzo, D. M., Roberts, K., Harris, K., Colfen, H. & Turner, T., 2015, In : Faraday Discussions. 179, p. 155-97 43 p.

    Research output: Contribution to journalJournal article

  22. 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 journalJournal article

  23. 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 journalJournal article

  24. Published

    Amorphous PAF-1: guiding the rational design of ultraporous materials

    Thomas, J. M. H. & Trewin, A., 28/08/2014, In : The Journal of Physical Chemistry C. 118, 34, p. 19712-19722 11 p.

    Research output: Contribution to journalJournal article

  25. Published

    Gas diffusion in a porous organic cage: analysis of dynamic pore connectivity using molecular dynamics simulations

    Holden, D., Jelfs, K. E., Trewin, A., Willock, D. J., Haranczyk, M. & Cooper, A. I., 19/06/2014, In : The Journal of Physical Chemistry C. 118, 24, p. 12734–12743 10 p.

    Research output: Contribution to journalJournal article

  26. Published

    Towards a simplified model membrane of skin lipids: preparation and characterisation of a ternary lipid mixture

    Ghonaim, H. M., Periasamy, N., Noro, M. G. & Anwar, J., 04/2014, In : International Journal of Pharmacy and Pharmaceutical Sciences. 6, 2, p. 148-152

    Research output: Contribution to journalJournal article

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