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Chemical Theory and Computation

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  1. 2018
  2. 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 Journal/Magazine › Journal article › peer-review

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

  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 Journal/Magazine › Journal article › peer-review

  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 Journal/Magazine › Journal article › peer-review

  6. 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

  7. 2019
  8. 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

  9. 2020
  10. Published

    High Uptake and Fast Transportation of LiPF6 in a Porous Aromatic Framework for Solid-State Li-Ion Batteries

    Zou, J., Trewin, A., Ben, T. & Qiu, S., 7/01/2020, In: Angewandte Chemie - International Edition. 59, 2, p. 769-774 6 p.

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

  11. Published

    A study of microporous polymeric materials for electronic applications

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

    Research output: Thesis › Doctoral Thesis

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

  13. 2021
  14. 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

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