Computational and Theoretical Chemistry

Publications

  1. 2021
  2. Accepted/In press

    Studies of the Temperature-Dependence of the Structure and Magnetism of a Hexagonal Bipyramidal Dysprosium(III) Single-Molecule Magnet

    Ding, Y-S., Blackmore, W., Zhai, Y-Q., Giansiracusa, M., Reta, D., Vitorica-Yrezabal, I., Winpenny, R., Chilton, N. & Zheng, Y-Z., 24 Nov 2021, (Accepted/In press) In: Inorganic Chemistry.

    Research output: Contribution to journalArticlepeer-review

  3. Published

    Incorporation of Kr and Xe in Uranium Mononitride; a Density Functional Theory Study

    Yang, L. & Kaltsoyannis, N., 22 Nov 2021, In: The Journal of Physical Chemistry C.

    Research output: Contribution to journalArticlepeer-review

  4. Accepted/In press

    Crystallinity-modulated Co2-xVxO4 Nanoplates for Efficient Electrochemical Water Oxidation

    Jiang, C., Yang, J., Han, X., Qi, H., Su, M., Zhao, D., Kang, L., Liu, X., Ye, J., Li, J., Guo, Z-X., Kaltsoyannis, N., Wang, A. & Tang, J., 10 Nov 2021, (Accepted/In press) In: ACS Catalysis.

    Research output: Contribution to journalArticlepeer-review

  5. Published

    Uranium (VI) Adsorbate Structures on Portlandite [Ca(OH)2] Type Surfaces Determined by Computational Modelling and X-ray Absorption Spectroscopy

    Lee, C. A., Van Veelen, A., Morris, K., Mosselmans, J. F. W., Wogelius, R. A. & Burton, N. A., 8 Nov 2021, In: Minerals. 11, 11, 1241.

    Research output: Contribution to journalArticlepeer-review

  6. Accepted/In press

    Organometallic Lanthanide Bismuth Cluster Single-Molecule Magnets

    Zhang, P., Benner, F., Chilton, N. & Demira, S., 2 Nov 2021, (Accepted/In press) In: Chem.

    Research output: Contribution to journalArticlepeer-review

  7. Accepted/In press

    Structural Dynamics and Thermal Transport in Bismuth Chalcogenide Alloys

    Cen, J., Pallikara, I. & Skelton, J., 1 Oct 2021, (Accepted/In press) In: Chemistry of Materials.

    Research output: Contribution to journalArticlepeer-review

  8. Published

    Ge 4s2 Lone Pairs and Band Alignments in GeS and GeSe for photovoltaics

    Smiles, M. J., Skelton, J., Shiel, H., Jones, L. A. H., Swallow, J., Edwards, H., Featherstone, T., Murgatroyd, P., Thakur, P. K., Lee, T., Dhanak, V. & Veal, T., 17 Sep 2021, In: Journal of Materials Chemistry A.

    Research output: Contribution to journalArticlepeer-review

  9. Accepted/In press

    DL_FFLUX: a parallel, quantum chemical topology force field

    Symons, B., Bane, M. K. & Popelier, P., 7 Sep 2021, (Accepted/In press) In: Journal of Chemical Theory and Computation.

    Research output: Contribution to journalArticlepeer-review

  10. Accepted/In press

    Blood, sweat and tears: extraterrestrial regolith biocomposites with in vivo binders

    Roberts, A., Whittall, D., Breitling, R., Takano, E., Blaker, J., Hay, S. & Scrutton, N., 3 Sep 2021, (Accepted/In press) In: Materials Today Bio.

    Research output: Contribution to journalArticlepeer-review

  11. Published

    Magnetic Properties and Second Harmonic Generation of Noncentrosymmetric Cyanido-Bridged Ln(III)–W(V) Assemblies

    Chilton, N. & Winpenny, R., 16 Aug 2021, In: Inorganic Chemistry .

    Research output: Contribution to journalArticlepeer-review

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