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  1. 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

  2. Published

    Elucidation of the inverse trans influence in uranyl, its imido and carbene analogues via quantum chemical simulation

    Fryer-Kanssen, I. & Kerridge, A., 11/09/2018, In: Chemical Communications. 54, 70, p. 9761-9764 4 p.

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

  3. 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/Magazine › Journal article › peer-review

  4. Published

    Emission spectroscopy of uranium(IV) compounds: a combined synthetic, spectroscopic and computational study

    Hashem, E., Swinburne, A. N., Schulzke, C., Evans, R. C., Platts, J. A., Kerridge, A., Natrajan, L. S. & Baker, R. J., 7/04/2013, In: RSC Advances. 3, 13, p. 4350-4361 12 p.

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

  5. Published

    f-Orbital covalency in the actinocenes (An = Th-Cm): multiconfigurational studies and topological analysis

    Kerridge, A., 2014, In: RSC Advances. 4, 24, p. 12078-12086 9 p.

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

  6. 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

  7. 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 Journal/Magazine › Journal article › peer-review

  8. Published

    High Uptake and Fast Transportation of LiPF6 in a Porous Aromatic Framework for Solid-State Li-Ion Batteries

    Zou, J., Trewin, A., Ben, T. & Qiu, S., 7/01/2020, In: Angewandte Chemie - International Edition. 59, 2, p. 769-774 6 p.

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

  9. Published

    How to Bend the Uranyl Cation via Crystal Engineering

    Carter, K., Kalaj, M., Kerridge, A., Ridenour, J. A. & Cahill, C., 5/03/2018, In: Inorganic Chemistry. 57, 5, p. 2714-2723 10 p.

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

  10. Published

    Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions

    Davidchack, R. L., Handal, R., Anwar, J. & Brukhno, A. V., 07/2012, In: Journal of Chemical Theory and Computation. 8, 7, p. 2383-2390 8 p.

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

  11. Published

    Improving the efficiency and stability of perovskite solar cells using π-conjugated aromatic additives with differing hydrophobicities †

    Wang, R., Altujjar, A., Zibouche, N., Wang, X., Spencer, B. F., Jia, Z., Thomas, A. G., Mokhtar, M. Z., Cai, R., Haigh, S. J., Saunders, J. M., Islam, M. S. & Saunders, B. R., 1/06/2023, In: Energy and Environmental Science. 16, 6, p. 2646-2657 12 p.

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

  12. 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

  13. Published

    Ligand size dependence of U–N and U–O bond character in a series of uranyl hexaphyrin complexes: quantum chemical simulation and density based analysis

    Di Pietro, P. & Kerridge, A., 21/03/2017, In: Physical Chemistry Chemical Physics. 19, 11, p. 7546-7559 14 p.

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

  14. Published

    Lithium-Ion Uptake and Diffusion in a Family of Organically Synthesized Porous Carbon

    Heasman, P., Varley, E. & Trewin, A., 16/06/2022, In: Energy and Fuels. 36, 12, p. 6560-6568 9 p.

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

  15. 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

  16. Published

    Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids

    Jiang, S., Jelfs, K., Holden, D., Hasell, T., Chong, S., Haranczyk, M., Trewin, A. & Cooper, A., 2013, In: Journal of the American Chemical Society. 135, 47, p. 17818-17830 13 p.

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

  17. Published

    Molecular excited states from the SCAN functional

    Tozer, D. J. & Peach, M. J. G., 04/2018, In: Molecular Physics. 116, 11, p. 1504-1511 8 p.

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

  18. 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/Magazine › Journal article › peer-review

  19. 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 othersToroz, 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 Journal/Magazine › Journal article

  20. Published

    Nanocrystal preparation: low-energy precipitation method revisited

    Khan, S., de Matas, M., Jiwen, Z. & Anwar, J., 2/05/2013, In: Crystal Growth and Design. 13, 7, p. 2766-2777 12 p.

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

  21. Published

    Nanocrystal recovery by use of carrier particles

    Khan, S., de Matas, M., Plakkot, S. & Anwar, J., 03/2014, In: Crystal Growth and Design. 14, 3, p. 1003-1009 7 p.

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

  22. 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

  23. Published

    New 3D supramolecular Zn(II)-coordinated self-assembled organic networks

    Lim, Z. B., Li, H., Sun, S., Lek, J. Y., Trewin, A., Lam, Y. M. & Grimsdale, A. C., 7/04/2012, In: Journal of Materials Chemistry. 22, 13, p. 6218-6231 14 p.

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

  24. Published

    Novel self-assembled 2D networks based on zinc metal ion co-ordination: synthesis and comparative study with 3D networks

    Rajwar, D., Liu, X., Lim, Z. B., Cho, S. J., Chen, S., Thomas, J. M. H., Trewin, A., Lam, Y. M., Sum, T. C. & Grimsdale, A. C., 2014, In: RSC Advances. 4, 34, p. 17680-17693 14 p.

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

  25. Published

    On the evaluation of the non-interacting kinetic energy in density functional theory

    Peach, M. J. G., Griffiths, D. G. J. & Tozer, D. J., 14/04/2012, In: Journal of Chemical Physics. 136, 14, 7 p., ARTN 144101.

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

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