Papers

  1. OPTIMADE: an API for exchanging materials data

    C. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, A. Fekete, A. Gopakumar, S. Grazulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G-M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, et al.
    Preprint, cond-mat.mtrl-sci, arXiv:2103.02068 (2021)
  2. Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet

    P-P. De Breuck, M. L. Evans, G. M. Rignanese
    Preprint, cond-mat.mtrl-sci, arXiv:2102.02263 (2021)
  3. matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations

    M. L. Evans, A. J. Morris
    Journal of Open Source Software, 5(54), 2563 (2020)
  4. Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries

    A. F. Harper, M. L. Evans, A. J. Morris
    Chem. Mater. 32, 15, 6629-6639 (2020)
  5. Ab initio Structure Prediction Methods for Battery Materials: A review of recent computational efforts to predict the atomic level structure and bonding in materials for rechargeable batteries,

    A. F. Harper, M. L. Evans, J. P. Darby, B. Karasulu, C. P. Kocer, J. R. Nelson, A. J. Morris
    Johnson Matthey Technology Review 64, 2 (2020)
  6. (De)Sodiation via Helical Phosphorus Intermediates in High Capacity Anodes for Sodium-ion Batteries

    L. E. Marbella, M. L. Evans, M. Groh, J. N. Nelson, K. J. Griffith, A. J. Morris and C. P. Grey
    J. Am. Chem. Soc. 140, 7994-8004 (2018)
  7. Interactions between unidirectional quantized vortex rings

    T. Zhu, M. L. Evans, R. A. Brown, P. M. Walmsley, and A. I. Golov
    Phys. Rev. Fluids 1, 044502 (2016)