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Chemical Theory and Computation

  1. Review article
  2. Published

    Porous Organic Materials: Strategic Design and Structure-Function Correlation

    Das, S., Heasman, P., Ben, T. & Qiu, S., 8/02/2017, In: Chemical Reviews. 117, 3, p. 1515-1563 49 p.

    Research output: Contribution to Journal/MagazineReview articlepeer-review

  3. Meeting abstract
  4. Published

    Effect of oils and their components on the water permeability of the skin

    Ghonaim, H. M., 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

  5. 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

  6. Editorial
  7. Published

    Density functional theory and its applications

    Tozer, D. J. & Peach, M. J. G., 28/07/2014, In: Physical Chemistry Chemical Physics. 16, 28, p. 14333 1 p.

    Research output: Contribution to Journal/MagazineEditorialpeer-review

  8. Journal article
  9. Published

    One-Year Water-Stable and Porous Bi(III) Halide Semiconductor with Broad-Spectrum Antibacterial Performance

    Azmy, A., Zhao, X., Angeli, G. K., Welton, C., Raval, P., Wojtas, L., Zibouche, N., Manjunatha Reddy, G. N., Trikalitis, P. N., Cai, J. & Spanopoulos, I., 13/09/2023, In: ACS Applied Materials and Interfaces. 15, 36, p. 42717-42729 13 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  10. 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/MagazineJournal articlepeer-review

  11. Published

    Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

    Horton, J. T., Boothroyd, S., Wagner, J., Mitchell, J. A., Gokey, T., Dotson, D. L., Behara, P. K., Ramaswamy, V. K., Mackey, M., Chodera, J. D., Anwar, J., Mobley, D. L. & Cole, D. J., 28/11/2022, In: Journal of Chemical Information and Modeling. 62, 22, p. 5622-5633 12 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  12. 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/MagazineJournal articlepeer-review

  13. Published

    Artificial Synthesis of Conjugated Microporous Polymers via Sonogashira-Hagihara Coupling

    Thomas, J. M. H., Mollart, C., Turner, L., Heasman, P., Fayon, P. & Trewin, A., 20/08/2020, In: Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry). 124, 33, p. 7318-7326 9 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  14. 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/MagazineJournal articlepeer-review

  15. 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

  16. 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/MagazineJournal articlepeer-review

  17. Published

    A 3D Organically Synthesised Porous Carbon Material for Lithium Ion Batteries

    Zhao, Z., Das, S., Xing, G., Fayon, P. C., Heasman, P., Jay, M., Bailey, S. W. D., Lambert, C. J., Yamada, H., Wakihara, T., Trewin, A. E., Ben, T., Qiu, S. & Valtchev, V., 10/09/2018, In: Angewandte Chemie International Edition. 57, 37, p. 11952-11956 5 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  18. 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

  19. Published

    Oxygen Vacancy Formation and Water Adsorption on Reduced AnO2 {111}, {110} and {100} Surfaces (An = U, Pu); A Computational Study

    Wellington, J. P. W., Tegner, B., Collard, J., Kerridge, A. & Kaltsoyannis, N., 5/04/2018, In: The Journal of Physical Chemistry C. 122, 13, p. 7149-7165 17 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  20. 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/MagazineJournal articlepeer-review

  21. 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

  22. 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/MagazineJournal articlepeer-review

  23. Published

    Anionic silicate organic frameworks constructed from hexacoordinate silicon centres

    Roeser, J., Prill, D., Bojdys, M. J., Fayon, P., Trewin, A., Fitch, A. N., Schmidt, M. U. & Thomas, A., 1/10/2017, In: Nature Chemistry. 9, 10, p. 977-982 6 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  24. 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

  25. Published

    Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy

    Formanuik, A., Ana-Maria, A., Ortu, F., Beekmeyer, R., Kerridge, A., Tuna, F., McInnes, E. & Mills, D., 06/2017, In: Nature Chemistry. 9, 6, p. 578-583 6 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  26. 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

  27. 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/MagazineJournal articlepeer-review

  28. Published

    Directing self-assembly to grow adaptive physical structures

    Blaney, A., Dunn, N. S., Alexander, J. M., Richards, D., Rennie, A. E. W. & Anwar, J., 8/02/2017, In: International Journal of Rapid Manufacturing. 6, 2-3, p. 114-133 20 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  29. 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

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