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Chemical Theory and Computation

  1. 2018
  2. 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 journalJournal article

  3. 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 journalJournal article

  4. 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 journalJournal article

  5. 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 journalJournal article

  6. 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 journalJournal article

  7. 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 journalJournal article

  8. 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 journalJournal article

  9. Unpublished

    Phase equilibria from molecular simulation

    Boothroyd, S., 2018, (Unpublished) Lancaster University. 136 p.

    Research output: ThesisDoctoral Thesis

  10. 2017
  11. 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 journalJournal article

  12. 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 journalJournal article

  13. 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 journalJournal article

  14. 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 journalJournal article

  15. 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 journalJournal article

  16. 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 journalJournal article

  17. 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 journalJournal article

  18. Published

    Advancing solvent extraction technology for improved management of contaminated liquors

    Fryer-Kanssen, I., 2017, Lancaster University. 149 p.

    Research output: ThesisDoctoral Thesis

  19. 2016
  20. Published

    Electronic structure of bulk AnO2 (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO2 and PuO2 from hybrid density functional theory within the periodic electrostatic embedded cluster method

    Wellington, J. P. W., Kerridge, A., Austin, J. & Kaltsoyannis, N., 15/12/2016, In : Journal of Nuclear Materials. 482, p. 124-134 11 p.

    Research output: Contribution to journalJournal article

  21. 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 journalJournal article

  22. Published

    Ionic adsorption on the brucite (0001) surface: a periodic electrostatic embedded cluster method study

    Makkos, E., Kerridge, A., Austin, J. & Kaltsoyannis, N., 1/12/2016, In : Journal of Chemical Physics. 145, 13 p., 204708.

    Research output: Contribution to journalJournal article

  23. Published

    Structure and Properties of a Nanoporous Supercapacitor

    Fayon, P., Thomas, J. M. H. & Trewin, A., 17/11/2016, In : The Journal of Physical Chemistry C. 120, 45, p. 25880-25891 12 p.

    Research output: Contribution to journalJournal article

  24. E-pub ahead of print

    Concomitant Carboxylate and Oxalate Formation From the Activation of CO2 by a Thorium(III) Complex

    Formanuik, A., Ortu, F., Inman, C., Kerridge, A., Castro, L., Maron, L. & Mills, D., 27/10/2016, In : Chemistry - A European Journal.

    Research output: Contribution to journalJournal article

  25. Published

    Topological study of bonding in aquo and bis(triazinyl)pyridine complexes of trivalent lanthanides and actinides: does covalency imply stability?

    Fryer-Kanssen, I., Austin, J. & Kerridge, A., 17/10/2016, In : Inorganic Chemistry. 55, 20, p. 10034-10042 9 p.

    Research output: Contribution to journalJournal article

  26. Published

    Assessing covalency in equatorial U-N bonds: density based measures of bonding in BTP and isoamethyrin complexes of uranyl

    Di Pietro, P. & Kerridge, A., 7/07/2016, In : Physical Chemistry Chemical Physics. 18, 25, p. 16830-16839 10 p.

    Research output: Contribution to journalJournal article

  27. Published

    Emergence of comparable covalency in isostructural cerium(IV)– and uranium(IV)–carbon multiple bonds

    Gregson, M., Lu, E., McInnes, E., Hennig, C., Scheinost, A., McMaster, J., Lewis, W., Blake, A., Kerridge, A. & Liddle, S., 1/05/2016, In : Chemical Science. 7, 5, p. 3286-3297 12 p.

    Research output: Contribution to journalJournal article

  28. 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

  29. 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

  30. 2015
  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

  36. 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

  37. Published

    Conceptual, self-assembling graphene nanocontainers

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

    Research output: Contribution to journalJournal article

  38. 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

  39. 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

  40. 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

  41. 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

  42. 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

  43. 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

  44. 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

  45. 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

  46. 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

  47. 2014
  48. 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

  49. 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

  50. 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

  51. 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

  52. 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

  53. 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

  54. 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

  55. 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

  56. 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

  57. 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

  58. 2013
  59. 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

  60. 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

  61. 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

  62. 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

  63. 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

  64. 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

  65. 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

  66. 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

  67. 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

  68. 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

  69. 2012
  70. 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

  71. 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

  72. 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

  73. 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

  74. 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

  75. 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

  76. 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

  77. 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

  78. 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

  79. 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

  80. 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

  81. 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

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