1. “Machine-learning structural reconstructions for accelerated point defect calculations” npj Computational Materials (2024)

  2. “Exploring the Thermoelectric Potential of MgB4: Electronic Band Structure, Transport Properties, and Defect Chemistry” Chemistry of Materials (2024)

  3. “Race to the bottom: Bayesian optimisation for chemical problems” Digitial Discovery (2024)

  4. “Insights from experiment and machine learning for enhanced TiO2 coated glazing for photocatalytic NOx remediation” Journal of Materials Chemistry A (2024)

  5. “doped: Python toolkit for robust and repeatable charged defect supercell calculations” Journal of Open Source Software (2024)

  6. “Jobflow: Computational Workflows Made Simple” Journal of Open Source Software (2024)

  7. “High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism” Physical Review Materials (2024)

  8. “PyTASER: Simulating transient absorption spectroscopy (TAS) for crystals from first principles” Journal of Open Source Software (2024)


  9. “Relativistic electronic structure and photovoltaic performance of K2CsSb” Journal of Materials Chemistry A (2023)

  10. “Tilt-induced charge localisation in phosphide antiperovskite photovoltaics” JPhys Materials (2023)

  11. “Designing transparent conductors using forbidden optical transitions” Matter (2023)

  12. “Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields” Materials Horizons (2023)

  13. “From Cubic to Hexagonal: Electronic Trends across Metal Halide Perovskite Polytypes” Journal of Physical Chemistry C (2023)

  14. “Hydrogenated V2O5 with Improved Optical and Electrochemical Activities for Photo-Accelerated Lithium-Ion Batteries Small (2023)

  15. “Dendrite-Free Zinc Anodes Enabled by Exploring Polar-Face-Rich 2D ZnO Interfacial Layers for Rechargeable Zn-Ion Batteries” Small (2023)


  16. “The defect challenge of wide-bandgap semiconductors for photovoltaics and beyond” Nature Communications (2022)

  17. “Band versus Polaron: Charge Transport in Antimony Chalcogenides” ACS Energy Letters (2022)

  18. “Free energy predictions for crystal stability and synthesisability” Digital Discovery (2022)

  19. “How to analyse a density of states” Materials Today Electronics (2022)

  20. “Band gap opening from displacive instabilities in layered covalent-organic frameworks” Journal of Materials Chemistry A (2022)

  21. “Computational prediction and experimental realisation of earth abundant transparent conducting oxide Ga-doped ZnSb2O6ACS Energy Letters (2022)

  22. “Indium-free CIGS analogues: general discussion” Faraday Discussions (2022)

  23. “Novel chalcogenides, pnictides and defect-tolerant semiconductors: general discussion” Faraday Discussions (2022)

  24. “Materials design and bonding: general discussion” Faraday Discussions (2022)

  25. “Lone pair driven anisotropy in antimony chalcogenide semiconductors” Physical Chemistry Chemical Physics (2022)


  26. “BaBi2O6: A Promising n-Type Thermoelectric Oxide with the PbSb2O6 Crystal Structure” Chemistry of Materials (2021)

  27. “Efficient calculation of carrier scattering rates from first principles” Nature Communications (2021)

  28. “Compromise between band structure and phonon scattering in efficient n-Mg3Sb2–xBix thermoelectrics” Materials Today Physics (2021)

  29. “IFermi: A python library for Fermi surface generation and analysis” Journal of Open Source Software (2021)

  30. “Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures” Inorganic Chemistry (2021)

  31. “Experimental validation of high thermoelectric performance in RECuZnP2 predicted by high-throughput DFT calculations” Materials Horizons (2021)


  32. “Enumeration as a Tool for Structure Solution: A Materials Genomic Approach to Solving the Cation-Ordered Structure of Na3V2(PO4)2F3Chemistry of Materials (2020)

  33. “Benchmarking materials property prediction methods: the matbench test set and automatminer reference algorithm” npj Computational Materials (2020)

  34. “Thermoelectric Performance and Defect Energetics of Multipocketed Full Heusler Compounds” Physical Review Applied (2020)

  35. “Transition Metal Migration Can Facilitate Ionic Diffusion in Defect Garnet-Based Intercalation Electrodes” ACS Energy Letters (2020)

  36. “Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials” Materials Horizons (2020)

  37. “Assessing the limitations of transparent conducting oxides as thermoelectrics” Journal of Materials Chemistry A (2020)


  38. “Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites” Chemistry of Materials (2019)

  39. “Robocrystallographer: Automated Crystal Structure Text Descriptions and Analysis” MRS Communications (2019)

  40. “Exploiting excited-state aromaticity to design highly stable singlet fission materials” Journal of the American Chemical Society (2019)

  41. “Influence of One Specific Carbon–Carbon Bond on the Quality, Stability, and Photovoltaic Performance of Hybrid Organic–Inorganic Bismuth Iodide Materials” ACS Applied Energy Materials (2019)

  42. “Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory” Physical Review Materials (2019)

  43. “Perspectives and design principles of vacancy-ordered double perovskite halide semiconductors” Chemistry of Materials (2019)

  44. “Two-dimensional eclipsed arrangement hybrid perovskites for tunable energy level alignments and photovoltaics” Journal of Materials Chemistry C (2019)


  45. “Correlated Polyhedral Rotations in the Absence of Polarons during Electrochemical Insertion of Lithium in ReO3ACS Energy Letters (2018)

  46. “sumo: Command-line tools for plotting and analysis of periodic ab initio calculations” Journal of Open Source Software (2018)

  47. “Tolerance factor and cooperative tilting effects in vacancy-ordered double perovskite halides” Chemistry of Materials (2018)

  48. “Defect engineering of earth-abundant solar absorbers BiSI and BiSeI” Chemistry of Materials (2018)

  49. “Local corrugation and persistent charge density wave in ZrTe3 with Ni intercalation. Phys. Rev. B 2018, 97 (15), 155103 [doi]

  50. “Anharmonicity and octahedral tilting in hybrid vacancy-ordered double perovskites” Chemistry of Materials (2018)

  51. “Galore: Broadening and weighting for simulation of photoelectron spectroscopy” Journal of Open Source Software (2018)

  52. “First-principles insights into tin-based two-dimensional hybrid halide perovskites for photovoltaics” Journal of Materials Chemistry A (2018)


  53. “Narrow-band anisotropic electronic structure of ReS2 Physical Review B (2017)

  54. “Exploring the PbS–Bi2S3 Series for Next Generation Energy Conversion Materials” Chemistry of Materials (2017)

  55. “Electroactive nanoporous metal oxides and chalcogenides by chemical design” Chemistry of Materials (2017)

  56. “Electronic and defect properties of (CH3NH3)2Pb(SCN)2I2 analogues for photovoltaic applications” Journal of Materials Chemistry A (2017)

  57. “Beyond methylammonium lead iodide: prospects for the emergent field of ns2 containing solar absorbers” Chemical Communications (2017)


  58. “Stability of the M2 phase of vanadium dioxide induced by coherent epitaxial strain” Physical Review B (2016)

  59. “Defect tolerance to intolerance in the vacancy-ordered double perovskite semiconductors Cs2SnI6 and Cs2TeI6Journal of the American Chemical Society (2016)

  60. “Interplay of orbital and relativistic effects in bismuth oxyhalides: BiOF, BiOCl, BiOBr, and BiOI” Chemistry Materials (2016)

  61. “Hybrid organic–inorganic coordination complexes as tunable optical response materials” Inorganic Chemistry (2016)

  62. “An assessment of silver copper sulfides for photovoltaic applications: theoretical and experimental insights” Journal of Materials Chemistry A (2016)

  63. “Probing the chemical structure of monolayer covalent-organic frameworks grown via Schiff-base condensation reactions” Chemical Communications (2016)

  64. “Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials” Journal of Materials Chemistry A (2016)

  65. “Band gap and work function tailoring of SnO2 for improved transparent conducting ability in photovoltaics” Journal of Materials Chemistry C (2016)


  66. “(CH3NH3)2Pb(SCN)2I2: A More Stable Structural Motif for Hybrid Halide Photovoltaics?” Journal of Physical Chemistry Letters (2015)

  67. “Antiferromagnetism at T> 500 K in the layered hexagonal ruthenate SrRu2O6Physical Review B (2015)