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Chemical Theory and Computation Research Group

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  1. 2023
  2. Published

    Mesoscale artificial synthesis of conjugated microporous polymers †

    Mollart, C., Ciborowski, B. & Trewin, A., 1/12/2023, In: Molecular Systems Design & Engineering. 12, p. 1456-1461

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

  3. Published

    Tailoring the Pore Size of Expanded Porphyrinoids for Lanthanide Selectivity

    Malcomson, T., Edwards-Yates, L. & Kerridge, A., 27/09/2023, In: RSC Advances. 13, 41, p. 28426-28433 8 p.

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

  4. Published

    Bounding [AnO 2 ] 2+ (An = U, Np) covalency by simulated O K-edge and An M-edge X-ray absorption near-edge spectroscopy †

    Stanistreet-Welsh, K. & Kerridge, A., 21/09/2023, In: Physical Chemistry Chemical Physics. 2023, 25, p. 3753-23760 8 p.

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

  5. Published

    Bounding [AnO2]2+ (An = U, Np) covalency by simulated O K-edge and An M-edge X-ray absorption near-edge spectroscopy

    Stanistreet-Welsh, K. & Kerridge, A., 21/09/2023, In: Physical Chemistry Chemical Physics. 25, 35, p. 23753-23760 8 p.

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

  6. 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

  7. Published

    The role of covalency in enhancing stability of Eu and Am complexes: a DFT comparison of BTP and BTPhen †

    Fryer-Kanssen, I., Malcomson, T., Austin, J. & Kerridge, A., 7/08/2023, In: Physical Chemistry Chemical Physics. 25, 29, p. 19453-19461 9 p.

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

  8. Published

    Prediction of aqueous solubility of a strongly soluble solute from molecular simulation

    Carruthers, J., Ferrario, M. & Anwar, J., 28/07/2023, In: Journal of Chemical Physics. 159, 4, 044114.

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

  9. Published

    Structure of Uranium(V) Methyl and Uranium(IV) Ylide Complexes

    Rungthanaphatsophon, P., Stanistreet-Welsh, K., Ward, R. J., Kelley, S. P., Lukens, W. W., Kerridge, A. & Walensky, J. R., 26/06/2023, In: Organometallics. 42, 12, p. 1404-1410 7 p.

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

  10. Published

    Improving the efficiency and stability of perovskite solar cells using π-conjugated aromatic additives with differing hydrophobicities †

    Wang, R., Altujjar, A., Zibouche, N., Wang, X., Spencer, B. F., Jia, Z., Thomas, A. G., Mokhtar, M. Z., Cai, R., Haigh, S. J., Saunders, J. M., Islam, M. S. & Saunders, B. R., 1/06/2023, In: Energy and Environmental Science. 16, 6, p. 2646-2657 12 p.

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

  11. Published

    Interaction of gentamicin and gentamicin-AOT with poly-(lactide-co-glycolate) in a drug delivery system - density functional theory calculations and molecular dynamics simulation

    Duran, S., Anwar, J. & Moin, S. T., 31/03/2023, In: Biophysical chemistry. 294, 11 p., 106958.

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

  12. E-pub ahead of print

    Photo‐modulating CO2 uptake of hypercrosslinked polymers upcycled from polystyrene waste

    Liu, A., Mollart, C., Trewin, A., Fan, X. & Lau, C. H., 11/02/2023, (E-pub ahead of print) In: ChemSusChem. e202300019.

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

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