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

Chemical Theory and Computation

  1. 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

  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

    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

  4. 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

  5. Published

    A study of microporous polymeric materials for electronic applications

    Heasman, P., 10/03/2020, Lancaster University. 355 p.

    Research output: ThesisDoctoral Thesis

  6. 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

  7. Published

    Advancing solvent extraction technology for improved management of contaminated liquors

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

    Research output: ThesisDoctoral Thesis

  8. 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

  9. 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

  10. Published

    Artificial Synthesis of Conjugated Microporous Polymers via Sonogashira-Hagihara Coupling

    Thomas, J. M. H., Mollart, C., Turner, L., Heasman, P., Fayon, P. & Trewin, A., 20/08/2020, In : Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry). 124, 33, p. 7318-7326 9 p.

    Research output: Contribution to journalJournal article

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. Published

    Conceptual, self-assembling graphene nanocontainers

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

    Research output: Contribution to journalJournal article

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

Previous 1 2 3 4 Next

Back to top