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Chemical Theory and Computation

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  1. 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 Journal/Magazine › Journal article › peer-review

  2. 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 Journal/Magazine › Journal article › peer-review

  3. Published

    One-Year Water-Stable and Porous Bi(III) Halide Semiconductor with Broad-Spectrum Antibacterial Performance

    Azmy, A., Zhao, X., Angeli, G. K., Welton, C., Raval, P., Wojtas, L., Zibouche, N., Manjunatha Reddy, G. N., Trikalitis, P. N., Cai, J. & Spanopoulos, I., 13/09/2023, In: ACS Applied Materials and Interfaces. 15, 36, p. 42717-42729 13 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  4. 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 Journal/Magazine › Journal article › peer-review

  5. 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 Journal/Magazine › Journal article › peer-review

  6. 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 Journal/Magazine › Journal article › peer-review

  7. 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 Journal/Magazine › Journal article › peer-review

  8. Published

    Conceptual, self-assembling graphene nanocontainers

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

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  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 Journal/Magazine › Journal article › peer-review

  10. Unpublished

    Phase equilibria from molecular simulation

    Boothroyd, S., 2018, (Unpublished) Lancaster University. 136 p.

    Research output: Thesis › Doctoral Thesis

  11. 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 Journal/Magazine › Journal article › peer-review

  12. 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 Journal/Magazine › Journal article › peer-review

  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 Journal/Magazine › Journal article › peer-review

  14. 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/Magazine › Journal article › peer-review

  15. Published

    Porous Organic Materials: Strategic Design and Structure-Function Correlation

    Das, S., Heasman, P., Ben, T. & Qiu, S., 8/02/2017, In: Chemical Reviews. 117, 3, p. 1515-1563 49 p.

    Research output: Contribution to Journal/Magazine › Review article › peer-review

  16. 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 Journal/Magazine › Journal article › peer-review

  17. 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 Journal/Magazine › Journal article › peer-review

  18. 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 Journal/Magazine › Journal article › peer-review

  19. 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 Journal/Magazine › Journal article › peer-review

  20. 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 Journal/Magazine › Journal article › peer-review

  21. 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 Journal/Magazine › Journal article › peer-review

  22. 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 Journal/Magazine › Journal article › peer-review

  23. 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 Journal/Magazine › Journal article › peer-review

  24. Published

    Development of Density Functional Methods for Electronic Excited States and the Influence of Molecular Structure on Electronic Excited States

    Fletcher, P., 2021, Lancaster University. 176 p.

    Research output: Thesis › Doctoral Thesis

  25. 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 Journal/Magazine › Journal article › peer-review

  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, (E-pub ahead of print) In: Chemistry - A European Journal.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  27. 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 Journal/Magazine › Journal article › peer-review

  28. 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 Journal/Magazine › Journal article › peer-review

  29. Published

    Advancing solvent extraction technology for improved management of contaminated liquors

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

    Research output: Thesis › Doctoral Thesis

  30. 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 Journal/Magazine › Journal article › peer-review

  31. 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 Journal/Magazine › Journal article › peer-review

  32. 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 Journal/Magazine › Meeting abstract › peer-review

  33. 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 Journal/Magazine › Meeting abstract › peer-review

  34. 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/Magazine › Journal article › peer-review

  35. 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/Magazine › Journal article › peer-review

  36. 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 Journal/Magazine › Journal article › peer-review

  37. 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 Journal/Magazine › Journal article › peer-review

  38. 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 Journal/Magazine › Journal article › peer-review

  39. Published

    Review of ceramic mold casting of metal-based materials via the Shaw process

    Hardy, J., Cheneler, D., Heasman, P. & Dodd, A., 3/01/2023, engrxiv.

    Research output: Other contribution

  40. 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 Journal/Magazine › Journal article › peer-review

  41. 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 Journal/Magazine › Journal article › peer-review

  42. Published

    A study of microporous polymeric materials for electronic applications

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

    Research output: Thesis › Doctoral Thesis

  43. Published

    Lithium-Ion Uptake and Diffusion in a Family of Organically Synthesized Porous Carbon

    Heasman, P., Varley, E. & Trewin, A., 16/06/2022, In: Energy and Fuels. 36, 12, p. 6560-6568 9 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  44. 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 Journal/Magazine › Journal article › peer-review

  45. 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/Magazine › Journal article › peer-review

  46. 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 Journal/Magazine › Journal article › peer-review

  47. Published

    Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

    Horton, J. T., Boothroyd, S., Wagner, J., Mitchell, J. A., Gokey, T., Dotson, D. L., Behara, P. K., Ramaswamy, V. K., Mackey, M., Chodera, J. D., Anwar, J., Mobley, D. L. & Cole, D. J., 28/11/2022, In: Journal of Chemical Information and Modeling. 62, 22, p. 5622-5633 12 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  48. 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 Journal/Magazine › Journal article › peer-review

  49. 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 Journal/Magazine › Journal article › peer-review

  50. 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/ISSN › Chapter

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