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Chemical Theory and Computation

  1. 2017
  2. Published

    The inverse-trans-influence in tetravalent lanthanide and actinide bis(carbene) complexes

    Gregson, M., Lu, E., Mills, D., Tuna, F., McInnes, E., Hennig, C., Scheinost, A., McMaster, J., Lewis, W., Blake, A., Kerridge, A. & Liddle, S., 3/02/2017, In: Nature Communications. 8, 11 p., 14137.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  3. Published

    Advancing solvent extraction technology for improved management of contaminated liquors

    Fryer-Kanssen, I., 2017, Lancaster University. 149 p.

    Research output: ThesisDoctoral Thesis

  4. 2016
  5. Published

    Electronic structure of bulk AnO2 (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO2 and PuO2 from hybrid density functional theory within the periodic electrostatic embedded cluster method

    Wellington, J. P. W., Kerridge, A., Austin, J. & Kaltsoyannis, N., 15/12/2016, In: Journal of Nuclear Materials. 482, p. 124-134 11 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  6. Published

    Partitioning into colloidal structures of fasted state intestinal fluid studied by molecular dynamics simulations

    Holmboe, M., Larsson, P., Anwar, J. & Bergstrom, C. A. S., 6/12/2016, In: Langmuir. 32, 48, p. 12732-12740 9 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-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/MagazineJournal articlepeer-review

  8. 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 Journal/MagazineJournal articlepeer-review

  9. 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, (E-pub ahead of print) In: Chemistry - A European Journal.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  10. 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 Journal/MagazineJournal articlepeer-review

  11. 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 Journal/MagazineJournal articlepeer-review

  12. 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 Journal/MagazineJournal articlepeer-review

  13. 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 Journal/MagazineJournal articlepeer-review

  14. 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 Journal/MagazineJournal articlepeer-review

  15. 2015
  16. 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 Journal/MagazineJournal articlepeer-review

  17. 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 Journal/MagazineJournal articlepeer-review

  18. 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 publicationArticle

  19. 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/MagazineJournal articlepeer-review

  20. 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/MagazineJournal articlepeer-review

  21. 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/MagazineJournal articlepeer-review

  22. Published

    Conceptual, self-assembling graphene nanocontainers

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

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  23. 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/MagazineJournal articlepeer-review

  24. 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/MagazineJournal articlepeer-review

  25. 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/ISSNChapter

  26. 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/MagazineJournal articlepeer-review

  27. 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/MagazineJournal articlepeer-review

  28. 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/MagazineJournal articlepeer-review

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