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  1. 2016
  2. 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/Magazine › Journal article › peer-review

  3. Published

    Atomistic simulations of tight junction proteins

    Fitsiou, E., 9/12/2016. 1 p.

    Research output: Contribution to conference - Without ISBN/ISSN › Poster › peer-review

  4. 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/Magazine › Journal article › peer-review

  5. 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/Magazine › Journal article › peer-review

  6. Published

    Topological insights in polynuclear Ni/Na coordination clusters derived from a schiff base ligand

    Griffiths, K., Escuer, A. & Kostakis, G. E., 1/12/2016, In: Structural Chemistry. 27, 6, p. 1703-1714 12 p.

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

  7. Published

    [N,N-Bis(2-hy­droxy­eth­yl)di­thio­carbamato-[kappa]2S,S']bis­(tri­phenyl­phosphane-[kappa]P)copper(I) chloro­form monosolvate: crystal structure, Hirshfeld surface analysis and solution NMR measurements

    Tan, S. L., Yeo, C. I., Heard, P. J., Akien, G. R., Halcovitch, N. R. & Tiekink, E. R. T., 12/2016, In: Acta Crystallographica Section E: Crystallographic Communications. 72, 12, p. 1799-1805 7 p.

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

  8. Published

    Photoactivated Functionizable Tetracarbonyl(phenylpyridine)manganese(I) Complexes as CO-Releasing Molecules: A Direct Suzuki-Miyaura Cross-Coupling on a Thermally Stable CO-RM

    Ward, J. S., Bray, J. T. W., Aucott, B. J., Wagner, C., Pridmore, N. E., Whitwood, A. C., Moir, J. W. B., Lynam, J. M. & Fairlamb, I. J. S., 30/11/2016, In: European Journal of Inorganic Chemistry. 2016, 31, p. 5044-5051 8 p.

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

  9. Published

    An Aluminium-Based Hybrid Material for Laser Multiphoton Polymerisation

    Balciunas, E., Baltriukiene, D. & Hardy, J., 24/11/2016.

    Research output: Contribution to conference - Without ISBN/ISSN › Poster › peer-review

  10. Published

    Biocompatibility testing of aluminium and zirconium based hybrid organic-inorganic materials

    Balciunas, E., Baldock, S., Hardy, J. & Baltriukiene, D., 24/11/2016.

    Research output: Contribution to conference - Without ISBN/ISSN › Poster › peer-review

  11. Published

    Towards Robust Electroactive Biomaterials

    Shah, S., Firlak, M., Halcovitch, N., Mort, R., Robinson, B. & Hardy, J., 24/11/2016.

    Research output: Contribution to conference - Without ISBN/ISSN › Poster › peer-review

  12. 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/Magazine › Journal article › peer-review

  13. Published

    Two-dimensional codistribution spectroscopy applied to UVRR and ROA investigations of biomolecular transitions

    Ramer, G. & Ashton, L., 15/11/2016, In: Journal of Molecular Structure. 1124, p. 173-179 7 p.

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

  14. Published

    How plasma induced oxidation, oxygenation, and de-oxygenation influences viability of skin cells

    Oh, J. S., Strudwick, X., Short, R. D., Ogawa, K., Hatta, A., Furuta, H., Gaur, N., Hong, S. H., Cowin, A. J., Fukuhara, H., Inoue, K., Ito, M., Charles, C., Boswell, R. W., Bradley, J. W., Graves, D. B. & Szili, E. J., 14/11/2016, In: Applied Physics Letters. 109, 20, 5 p., 203701.

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

  15. Published

    Spin Saturation Transfer Difference NMR (SSTD NMR): a new tool to obtain kinetic parameters of chemical exchange processes

    Quirós, M. T., Macdonald, C., Angulo, J. & Paz, M., 12/11/2016

    Research output: Exhibits, objects and web-based outputs › Digital or Visual Products

  16. Published

    Chirality in the host-guest behaviour of supramolecular systems

    Evans, N. H. & Beer, P. D., 11/2016, Chirality in supramolecular assemblies: causes and consequences. Keene, R. (ed.). John Wiley & Sons

    Research output: Contribution in Book/Report/Proceedings - With ISBN/ISSN › Chapter (peer-reviewed)

  17. Published

    Lithium-oxygen cells: an analytical model to explain the key features in the discharge voltage profiles

    Rinaldi, A., Wijaya, O. & Hoster, H. E., 11/2016, In: ChemElectroChem. 3, 11, p. 1944-1950 7 p.

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

  18. Published

    Ultrahigh vacuum and electrocatalysis: the powers of quantitative surface imaging

    Mercer, M. & Hoster, H. E., 11/2016, In: Nano Energy. 29, p. 394-413 20 p.

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

  19. Published

    Blue rhenium tricarbonyl DPPZ complexes – low energy charge-transfer absorption at tissue-penetrating wavelengths

    Coogan, M. P. & Platts, J. A., 28/10/2016, In: Chemical Communications. 52, 84, p. 12498-12501 4 p.

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

  20. 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/Magazine › Journal article › peer-review

  21. 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/Magazine › Journal article › peer-review

  22. Published

    Temperature dependency of state of charge inhomogeneities and their equalization in cylindrical lithium-ion cells

    Osswald, P. J., Erhard, S. V., Rheinfeld, A., Rieger, B., Hoster, H. & Jossen, A., 15/10/2016, In: Journal of Power Sources. 329, p. 546-552 7 p.

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

  23. Published

    Second-harmonic generation and the influence of flexoelectricity in the nematic phases of bent-core oxadiazoles

    Addis, J., Kaur, S., Binks, D. J., Dickinson, M. R., Greco, C., Ferrarini, A., Gortz, V. B., Goodby, J. W. & Gleeson, H. F., 10/2016, In: Liquid Crystals. 43, 10, p. 1315-1332 18 p.

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

  24. Published

    Fluoride-free wet-chemical preparation of oxide single crystal surfaces: 66th Annual Meeting of the Austrian Physical Society

    Mertens, S. F. L., Müllner, M., Balajka, J., Schmid, M. & Diebold, U., 26/09/2016, p. 195. 1 p.

    Research output: Contribution to conference - Without ISBN/ISSN › Conference paper › peer-review

  25. Published

    Manganese(I)-Catalyzed C-H Activation: The Key Role of a 7-Membered Manganacycle in H-Transfer and Reductive Elimination

    Yahaya, N., Appleby, K., Teh, M., Wagner, C., Troschke, E., Bray, J., Duckett, S., Hammarback, L., Ward, J., Milani, J., Pridmore, N., Whitwood, A., Lynam, J. & Fairlamb, I., 26/09/2016, In: Angewandte Chemie (International ed. in English). 55, 40, p. 12455-12459 5 p.

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

  26. Published

    Monodisperse tungsten oxide cluster deposition from solution: 66th Annual Meeting of the Austrian Physical Society

    Müllner, M., Balajka, J., Schmid, M., Diebold, U., Mertens, S. F. L. & Hemmi, A., 26/09/2016, p. 267-268. 2 p.

    Research output: Contribution to conference - Without ISBN/ISSN › Conference paper › peer-review

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