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Chemical Theory and Computation

  1. 2012
  2. Published

    A new water... Na+ coordination motif in an unexpected diatrizoic acid disodium salt crystal form

    Fucke, K., Peach, M. J. G., Howard, J. A. K. & Steed, J. W., 2012, In : Chemical Communications. 48, 79, p. 9822-9824 3 p.

    Research output: Contribution to journalJournal article

  3. 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 journalJournal article

  4. 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. 109, 10, p. 4021-4021 1 p.

    Research output: Contribution to journalJournal article

  5. 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 journalJournal article

  6. 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 journalJournal article

  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 journalJournal article

  8. 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 journalMeeting abstract

  9. 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 journalMeeting abstract

  10. 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 journalJournal article

  11. 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 journalJournal article

  12. 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 journalJournal article

  13. 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 journalJournal article

  14. 2013
  15. Published

    Collective displacements in a molecular crystal polymorphic transformation

    Zahn, D. & Anwar, J., 2013, In : RSC Advances. 31, p. 12810-12815 6 p.

    Research output: Contribution to journalJournal article

  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 journalJournal article

  17. Published

    On the triplet instability in TDDFT

    Peach, M., Tozer, D. J. & Warner, N., 2013, In : Molecular Physics. 111, 9-11, p. 1271-1274 4 p.

    Research output: Contribution to journalJournal article

  18. Published

    Syntheses, structures, and comparison of the photophysical properties of cyclometalated iridium complexes containing the isomeric 1- and 2-(2′-pyridyl)pyrene ligands

    Edkins, R., Fucke, K., Peach, M., Crawford, A., Marder, T. & Beeby, A., 2013, In : Inorganic Chemistry. 52, 17, p. 9842-9860 19 p.

    Research output: Contribution to journalJournal article

  19. Published

    Breaching the skin barrier - Insights from molecular simulation of model membranes

    Notman, R. & Anwar, J., 02/2013, In : Advanced Drug Delivery Reviews. 65, 2, p. 237-250 14 p.

    Research output: Contribution to journalJournal article

  20. Published

    A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency

    Kerridge, A., 14/02/2013, In : Physical Chemistry Chemical Physics. 15, 6, p. 2197-2209 13 p.

    Research output: Contribution to journalJournal article

  21. 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 journalJournal article

  22. 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 journalJournal article

  23. Published

    Assessment of tuning methods for enforcing approximate energy linearity in range-separated hybrid functionals

    Gledhill, J., Peach, M. & Tozer, D. J., 8/10/2013, In : Journal of Chemical Theory and Computation. 9, 10, p. 4414-4420 7 p.

    Research output: Contribution to journalJournal article

  24. Published

    Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study

    Kerridge, A., 14/12/2013, In : Dalton Transactions. 42, 46, p. 16428-16436 9 p.

    Research output: Contribution to journalJournal article

  25. 2014
  26. 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 journalJournal article

  27. 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 journalJournal article

  28. 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 journalJournal article

  29. 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 journalJournal article

  30. 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 journalJournal article

  31. 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 journalJournal article

  32. 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

  33. 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 journalJournal article

  34. 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 journalEditorial

  35. 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 journalJournal article

  36. 2015
  37. 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 journalJournal article

  38. 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 others, Toroz, 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 journalJournal article

  39. Published

    Solvent and additive interactions as determinants in the nucleation pathway: general discussion

    Sun, C. C., Sun, W., Price, S., Hughes, C., Ter Horst, J., Veesler, S., Lewtas, K., Myerson, A., Pan, H., Coquerel, G., van den Ende, J., Meekes, H., Mazzotti, M., Rosbottom, I., Taulelle, F., Black, S., Mackenzie, A., Janbon, S., Vekilov, P., Threlfall, T. & 26 others, Turner, T., Back, K., Cuppen, H., Toroz, D., Sefcik, J., Lovelock, J., Hammond, R., Candoni, N., Simone, E., Ward, M., Bertran, C. A., Vetter, T., Sear, R., De Yoreo, J., Davey, R., Anwar, J., Santiso, E., Wu, D. T., Roberts, K., Peters, B., Schroeder, S., Jones, F., Rasmuson, A., Cölfen, H., Zeglinski, J. & Salvalaglio, M., 2015, In : Faraday Discussions. 179, p. 383-420 38 p.

    Research output: Contribution to journalJournal article

  40. 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 journalJournal article

  41. Published

    A proposal for a drug product Manufacturing Classification System (MCS) for oral solid dosage forms

    Leane, M., Pitt, K., Reynolds, G. & Anwar, J., 01/2015, In : Pharmaceutical Development and Technology. 20, 1, p. 12-21 10 p.

    Research output: Contribution to journalJournal article

  42. 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 journalJournal article

  43. Published

    The complete-active-space self-consistent-field approach and its application to molecular complexes of the f-elements

    Kerridge, A., 03/2015, Computational methods in lanthanide and actinide chemistry. Dolg, M. (ed.). Chichester: Wiley, p. 121-144 24 p.

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

  44. Published

    Yttrium complexes of Arsine, Arsenide, and Arsinidene Ligands

    Pugh, T., Kerridge, A. & Layfield, R., 27/03/2015, In : Angewandte Chemie International Edition. 54, 14, p. 4255-4258 4 p.

    Research output: Contribution to journalJournal article

  45. 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 journalJournal article

  46. Published

    Conceptual, self-assembling graphene nanocontainers

    Boothroyd, S. & Anwar, J., 30/06/2015, In : Nanoscale. 5 p.

    Research output: Contribution to journalJournal article

  47. Published

    The Molecular Mechanism of α-Resorcinol's Asymmetric Crystal Growth from the Melt

    Ectors, P., Sae-Tang, W., Chatchawalsaisin, J., Zahn, D. & Anwar, J., 5/08/2015, In : Crystal Growth and Design. 15, 8, p. 4026-4031 6 p.

    Research output: Contribution to journalJournal article

  48. Published

    Assessing covalency in Cerium and Uranium hexachlorides: a correlated wavefunction and density functional theory study

    Beekmeyer, R. & Kerridge, A., 9/11/2015, In : Inorganics. 3, 4, p. 482-499 18 p.

    Research output: Contribution to journalJournal article

  49. 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 journalJournal article

  50. Published

    Secondary crystal nucleation: nuclei breeding factory uncovered

    Anwar, J., Khan, S. & Lindfors, L., 1/12/2015, In : Angewandte Chemie International Edition. 54, 49, p. 14681-14684 4 p.

    Research output: Contribution to journalJournal article

  51. Published

    Understanding and advancing the coordination and redox chemistry of the actinides

    Kerridge, A., Woodall, S., Natrajan, L. S. & Kaden, P., 1/12/2015, Nuclear Future, 11.

    Research output: Contribution to specialist publicationArticle

  52. Published

    Dithio- and Diselenophosphinate Thorium(IV) and Uranium(IV) complexes: molecular and electronic structure, spectroscopy, and transmetalation reactivity

    Behrle, A., Kerridge, A. & Walensky, J., 21/12/2015, In : Inorganic Chemistry. 54, 24, p. 11625-11636 12 p.

    Research output: Contribution to journalJournal article

  53. 2016
  54. Published

    U−Oyl stretching vibrations as a quantitative measure of the equatorial bond covalency in uranyl complexes: a quantum-chemical investigation

    Di Pietro, P. & Kerridge, A., 19/01/2016, In : Inorganic Chemistry. 55, 2, p. 573-583 11 p.

    Research output: Contribution to journalJournal article

  55. Published

    White phosphorus activation by a Th(III) complex

    Formanuik, A., Ortu, F., Beekmeyer, R., Kerridge, A., Adams, R. & Mills, D., 14/02/2016, In : Dalton Transactions. 45, 6, p. 2390-2393 4 p.

    Research output: Contribution to journalJournal article

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