Home > Research > Chemical Theory and Computation > Publications & Outputs
View graph of relations

Chemical Theory and Computation

  1. 2019
  2. 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 journalJournal article

  3. 2018
  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. Unpublished

    Phase equilibria from molecular simulation

    Boothroyd, S., 2018, (Unpublished) Lancaster University. 136 p.

    Research output: ThesisDoctoral Thesis

  12. 2017
  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. Published

    Advancing solvent extraction technology for improved management of contaminated liquors

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

    Research output: ThesisDoctoral Thesis

  21. 2016
  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

  32. 2015
  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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

  39. Published

    Conceptual, self-assembling graphene nanocontainers

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

    Research output: Contribution to journalJournal article

  40. 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

  41. 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

  42. 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

  43. 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

  44. 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

  45. 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

  46. 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

  47. 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

  48. 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

  49. 2014
  50. 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

  51. 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

  52. 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

  53. 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

  54. 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

  55. 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

  56. 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

Previous 1 2 Next

Back to top