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Chemical Theory and Computation

  1. Journal article
  2. 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/MagazineJournal article

  3. 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/MagazineJournal articlepeer-review

  4. Published

    The importance of second shell effects in the simulation of hydrated Sr2+ hydroxide complexes

    Makkos, E., Kerridge, A. & Kaltsoyannis, N., 2015, In: Dalton Transactions. 44, 25, p. 11572-11581 10 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  5. Published

    Amorphous PAF-1: guiding the rational design of ultraporous materials

    Thomas, J. M. H. & Trewin, A., 28/08/2014, In: The Journal of Physical Chemistry C. 118, 34, p. 19712-19722 11 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  6. 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

  7. Published

    Towards a simplified model membrane of skin lipids: preparation and characterisation of a ternary lipid mixture

    Ghonaim, H. M., Periasamy, N., Noro, M. G. & Anwar, J., 04/2014, In: International Journal of Pharmacy and Pharmaceutical Sciences. 6, 2, p. 148-152

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  8. 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/MagazineJournal articlepeer-review

  9. 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/MagazineJournal articlepeer-review

  10. Published

    Optical excitation of MgO nanoparticles: a computational perspective

    Wobbe, M. C. C., Kerridge, A. & Zwijnenburg, M. A., 2014, In: Physical Chemistry Chemical Physics. 16, 40, p. 22052-22061 10 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  11. Published

    Effect of natural sunflower oil and its components on the skin permeability to water and some drugs

    Ghonaim, H. M., Noro, M. G. & Anwar, J., 2014, In: International Journal of Pharmacy and Pharmaceutical Sciences. 6, Supplement 1, p. 630-636 7 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

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