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Chemical Theory and Computation

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  1. Journal article
  2. 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

  3. 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/Magazine › Journal article › peer-review

  4. Published

    Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

    Peach, M. J. G. & Tozer, D. J., 4/10/2012, In: Journal of Physical Chemistry A. 116, 39, p. 9783-9789 7 p.

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

  5. 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/Magazine › Journal article › peer-review

  6. 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/Magazine › Journal article › peer-review

  7. 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

  8. 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

  9. 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

  10. 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/Magazine › Journal article › peer-review

  11. 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/Magazine › Journal article › peer-review

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