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Chemical Theory and Computation

  1. 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

  2. Published

    A study of microporous polymeric materials for electronic applications

    Heasman, P., 10/03/2020, Lancaster University. 355 p.

    Research output: ThesisDoctoral Thesis

  3. 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

  4. Published

    Bespoke force field for simulating the molecular dynamics of porous organic cages

    Holden, D., Jelfs, K. E., Cooper, A. I., Trewin, A. & Willock, D. J., 9/08/2012, In: The Journal of Physical Chemistry C. 116, 31, p. 16639-16651 13 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  5. 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/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

    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

  8. 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

  9. 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/MagazineJournal articlepeer-review

  10. Published

    Chemical bonding of lanthanides and actinides

    Kaltsoyannis, N. & Kerridge, A., 30/05/2014, The chemical bond: chemical bonding across the periodic table. Frenking, G. & Shaik, S. (eds.). Weinheim, Germany: Wiley, p. 337-356 20 p.

    Research output: Contribution in Book/Report/Proceedings - With ISBN/ISSNChapter

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