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Chemical Theory and Computation

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  1. 2017
  2. 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

  3. 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

  4. 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

  5. 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

  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 Journal/Magazine › Journal article › peer-review

  7. 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

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

  9. 2018
  10. Unpublished

    Phase equilibria from molecular simulation

    Boothroyd, S., 2018, (Unpublished) Lancaster University. 136 p.

    Research output: Thesis › Doctoral Thesis

  11. 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

  12. 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

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