Computational and Theoretical Chemistry

Publications

1 - 10 out of 263Page size: 10
  1. 2020
  2. Published

    A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

    Hughes, Z., Ren, E., Thacker, J., Symons, B., Fernandes Da Silva Filho, A. & Popelier, P., 2020, In: Journal of Computational Chemistry. 41, p. 619-628 10 p.

    Research output: Contribution to journal › Article › peer-review

    DOI: 10.1002/jcc.26111
  3. 2019
  4. Published

    Surface patches on recombinant erythropoietin predict protein solubility: engineering proteins to minimise aggregation

    Carballo-amador, M. A., Mckenzie, E. A., Dickson, A. J. & Warwicker, J., Dec 2019, In: BMC Biotechnology. 19, 1

    Research output: Contribution to journal › Article › peer-review

    DOI: 10.1186/s12896-019-0520-z
  5. Published

    Back-bonding between an electron-poor, high-oxidation-state metal and poor π-acceptor ligand in a uranium(V)–dinitrogen complex

    Lu, E., Atkinson, B., Wooles, A., Boronski, J., Doyle, L., Tuna, F., Cryer, J., Cobb, P., Vitorica-Yrezabal, I., Whitehead, G., Kaltsoyannis, N. & Liddle, S., 19 Aug 2019, In: Nature Chemistry. 11, p. 806-811

    Research output: Contribution to journal › Article › peer-review

    DOI: 10.1038/s41557-019-0306-x
  6. Published

    A [13]rotaxane assembled via a palladium molecular capsule

    Ferrando Soria, J., Fernandez Mato, A., Asthana, D., Nawaz, S., Vitorica-Yrezabal, I., Whitehead, G., Muryn, C., Tuna, F., Timco, G., Burton, N. & Winpenny, R., 16 Aug 2019, In: Nature Communications. 10, 3720.

    Research output: Contribution to journal › Article › peer-review

    DOI: 10.1038/s41467-019-11635-6
  7. Published

    Entropy of simulated liquids using multiscale cell correlation

    Ali, H. S., Higham, J. & Henchman, R., 31 Jul 2019, In: Entropy.

    Research output: Contribution to journal › Article › peer-review

    DOI: 10.3390/e21080750
  8. Published

    Unravelling the Complexities of Pseudocontact Shift Analysis in Lanthanide Coordination Complexes of Differing Symmetry

    Harnden, A. C., Suturina, E. A., Batsanov, A. S., Senanayake, P. K., Fox, M. A., Mason, K., Vonci, M., McInnes, E. J. L., Chilton, N. F. & Parker, D., 22 Jul 2019, In: Angewandte Chemie - International Edition. 58, 30, p. 10290-10294 5 p.

    Research output: Contribution to journal › Article › peer-review

    DOI: 10.1002/anie.201906031
  9. Published

    Uranyl-Bound Tetra-Dentate Non-Innocent Ligands: Prediction of Structure and Redox Behaviour Using Density Functional Theory

    Arumugam, K. & Burton, N. A., 16 Jul 2019, In: ChemPhysChem. 20, 14, p. 1869-1878 10 p.

    Research output: Contribution to journal › Article › peer-review

    DOI: 10.1002/cphc.201900301
  10. Published

    GeneORator: An Effective Strategy for Navigating Protein Sequence Space More Efficiently through Boolean OR-Type DNA Libraries

    Currin, A., Kwok, J., Sadler, J. C., Bell, E. L., Swainston, N., Ababi, M., Day, P., Turner, N. J. & Kell, D. B., 21 Jun 2019, In: ACS Synthetic Biology. 8, 6, p. 1371-1378

    Research output: Contribution to journal › Article › peer-review

    DOI: 10.1021/acssynbio.9b00063
  11. Published

    Computational Study of the Bulk and Surface Properties of the Minor Actinide Dioxides MAnO2 (MAn = Np, Am, Cm); Water Adsorption on Stoichiometric and Reduced {111}, {110} and {100} Surfaces.

    Chen, J. & Kaltsoyannis, N., 3 Jun 2019, In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter. 123, p. 15540–15550

    Research output: Contribution to journal › Article › peer-review

    DOI: 10.1021/acs.jpcc.9b02324
  12. Published

    Trapping of a Highly Bent and Reduced Form of 2-Phosphaethynolate in a Mixed-Valence Diuranium-Triamidoamine Complex

    Liddle, S., Magnall, R., Balazs, G., Lu, E., Tuna, F., Wooles, A. & Scheer, M., 24 May 2019, In: Angewandte Chemie International Edition. 58, 30, p. 10215-10219

    Research output: Contribution to journal › Article › peer-review

    DOI: 10.1002/anie.201904676
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