| Machine learning for molecular and materials science KT Butler, DW Davies, H Cartwright, O Isayev, A Walsh Nature 559, 547-555, 2018 | 1677 | 2018 |
| Computational Screening of All Stoichiometric Inorganic Materials DW Davies, KT Butler, AJ Jackson, A Morris, JM Frost, JM Skelton, ... Chem 1 (4), 617-627, 2016 | 92 | 2016 |
| Computer-aided design of metal chalcohalide semiconductors: From chemical composition to crystal structure DW Davies, KT Butler, JM Skelton, C Xie, AR Oganov, A Walsh Chemical Science 9, 1022-1030, 2018 | 38 | 2018 |
| Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning DW Davies, KT Butler, A Walsh Chemistry of Materials, 2019 | 31 | 2019 |
| Bandgap lowering in mixed alloys of Cs 2 Ag (Sb x Bi 1− x) Br 6 double perovskite thin films Z Li, SR Kavanagh, M Napari, RG Palgrave, M Abdi-Jalebi, ... Journal of Materials Chemistry A 8 (41), 21780-21788, 2020 | 26 | 2020 |
| Descriptors for electron and hole charge carriers in metal oxides DW Davies, CN Savory, JM Frost, DO Scanlon, BJ Morgan, A Walsh The Journal of Physical Chemistry Letters 11 (2), 438-444, 2019 | 20 | 2019 |
| Modelling the dielectric constants of crystals using machine learning K Morita, DW Davies, KT Butler, A Walsh Journal of Chemical Physics 153, 024503, 2020 | 19 | 2020 |
| Identification of Lone-Pair Surface States on Indium Oxide DW Davies, A Walsh, JJ Mudd, CF McConville, A Regoutz, JM Kahk, ... Journal of Physical Chemistry C, 2019 | 15 | 2019 |
| Materials Discovery by Chemical Analogy: Role of Oxidation States in Structure Prediction DW Davies, KT Butler, O Isayev, A Walsh Faraday Discussions, 2018 | 15 | 2018 |
| SMACT: Semiconducting Materials by Analogy and Chemical Theory DW Davies, KT Butler, AJ Jackson, JM Skelton, K Morita, A Walsh Journal of Open Source Software 4 (38), 1361, 2019 | 11 | 2019 |
| Surfaxe: Systematic Surface Calculations K Brlec, DW Davies, DO Scanlon Journal of Open Source Software 6 (61), 3171, 2021 | 5 | 2021 |
| Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries DW Davies, BJ Morgan, DO Scanlon, A Walsh IOP SciNotes 1 (2), 024805, 2020 | 5 | 2020 |
| Computational Design of Photovoltaic Materials KT Butler, DW Davies, A Walsh Computational Materials Discovery, 176-197, 2019 | 3 | 2019 |
| Low Electronic Conductivity of Li7La3Zr2O12 (LLZO) Solid Electrolytes from First Principles A Squires, D Davies, S Kim, D Scanlon, A Walsh, B Morgan | 2 | 2021 |
| Applications of crystal structure prediction–inorganic and network structures: general discussion V Burger, F Claeyssens, DW Davies, GM Day, MS Dyer, A Hare, Y Li, ... Faraday discussions 211, 613-642, 2018 | 2 | 2018 |
| Breaking the aristotype: featurisation of polyhedral distortions in perovskite crystals K Morita, D Davies, K Butler, A Walsh Chemistry of Materials 34 (2), 562-573, 2022 | | 2022 |
| Investigation of Factors Affecting the Stability of Compounds formed by Isovalent Substitution in Layered Oxychalcogenides, Leading to Identification of Ba3Sc2O5Cu2Se2 … G Limburn, D Davies, N Langridge, Z Malik, B Williamson, DO Scanlon, ... Journal of Materials Chemistry C, 2022 | | 2022 |
| Materials discovery using chemical heuristics and high-throughput calculations DW Davies PhD Thesis, 2019 | | 2019 |
| Raw data for" Bandgap Lowering in Mixed Alloys of Cs2Ag (SbxBi1-x) Br6 Double Perovskite Thin Films" Z Li, S Kavanagh, M Napari, RG Palgrave, M Abdi-Jalebi, ... | | |
| Descriptors for Electron and Hole Charge Carriers in Metal Oxides: Calculations Dataset DW Davies, CN Savory, J Frost, DO Scanlon, BM Morgan, A Walsh | | |
Aron WalshDepartment of Materials, Imperial College London; Yonsei UniversityVerified email at imperial.ac.uk
