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Chemical Theory and Computation

  1. 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

  2. Published

    Why Do Some Molecules Form Hydrates or Solvates?

    Boothroyd, S., Kerridge, A., Broo, A., Buttar, D. & Anwar, J., 7/03/2018, In: Crystal Growth and Design. 18, 3, p. 1903-1908 7 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  3. 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

  4. Published

    Uptake and Diffusion of Ions in Organically Synthesized Porous Carbon for Battery Anode Applications

    Heasman, P. & Trewin, A., 24/10/2019, In: Journal of Physical Chemistry C. 123, 42, p. 25603-25610 8 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  5. Published

    Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase

    Beekmeyer, R., Parkes, M. A., Ridgwell, L., Riley, J. W., Chen, J., Feringa, B. L., Kerridge, A. & Fielding, H. H., 27/06/2017, In: Chemical Science. 8, 6141, p. 6141-6148 8 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  6. 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

  7. 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

  8. 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 Journal/MagazineJournal articlepeer-review

  9. 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

  10. 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

  11. 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

  12. 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/MagazineJournal articlepeer-review

  13. Published

    The Human Skin Barrier Is Organized as Stacked Bilayers of Fully Extended Ceramides with Cholesterol Molecules Associated with the Ceramide Sphingoid Moiety

    Iwai, I., Han, H., den Hollander, L., Svensson, S., Oefverstedt, L.-G., Anwar, J., Brewer, J., Bloksgaard, M., Laloeuf, A., Nosek, D., Masich, S., Bagatolli, L. A., Skoglund, U. & Norlen, L., 09/2012, In: Journal of Investigative Dermatology. 132, 9, p. 2215-2225 11 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  14. 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

  15. Published

    Syntheses, structures, and comparison of the photophysical properties of cyclometalated iridium complexes containing the isomeric 1- and 2-(2′-pyridyl)pyrene ligands

    Edkins, R., Fucke, K., Peach, M., Crawford, A., Marder, T. & Beeby, A., 2013, In: Inorganic Chemistry. 52, 17, p. 9842-9860 19 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  16. 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/MagazineJournal articlepeer-review

  17. 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

  18. 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 Journal/MagazineJournal article

  19. Published

    Soluble conjugated microporous polymers

    Cheng, G., Hasell, T., Trewin, A., Adams, D. J. & Cooper, A. I., 14/12/2012, In: Angewandte Chemie International Edition. 51, 51, p. 12727-12731 5 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  20. Published

    Solubility prediction from first principles: a density of states approach

    Boothroyd, S., Kerridge, A., Broo, A., Buttar, D. & Anwar, J., 28/08/2018, In: Physical Chemistry Chemical Physics. 20, 32, p. 20981-20987 7 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  21. 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

  22. Published
  23. Published

    Rapidly accessible "click" rotaxanes utilizing a single amide hydrogen bond templating motif

    Fletcher, B. E., Peach, M. J. G. & Evans, N. H., 7/04/2017, In: Organic and Biomolecular Chemistry . 15, 13, p. 2797-2803 7 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  24. Published

    Preparation and characterisation of a simple 3-component model skin membrane

    Ghonaim, H. M., Periasamy, N., Noro, M. G. & Anwar, J., 08/2012, In: International Journal of Cosmetic Science. 34, 4, p. 369-369 1 p.

    Research output: Contribution to Journal/MagazineMeeting abstractpeer-review

  25. Published

    Prediction of the Mechanical Behaviour of Crystalline Solids

    Shariare, M. H., Leusen, F. J. J., de Matas, M., York, P. & Anwar, J., 01/2012, In: Pharmaceutical Research. 29, 1, p. 319-331 13 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

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