Machine learning for molecular and materials science KT Butler, DW Davies, H Cartwright, O Isayev, A Walsh
Nature 559, 547-555, 2018
3772 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
187 2016 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
102 2020 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
62 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
58 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
51 2020 Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning DW Davies, KT Butler, A Walsh
Chemistry of Materials, 2019
50 2019 Materials Discovery by Chemical Analogy: Role of Oxidation States in Structure Prediction DW Davies, KT Butler, O Isayev, A Walsh
Faraday Discussions, 2018
33 2018 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
30 2019 Surfaxe: Systematic Surface Calculations K Brlec, DW Davies, DO Scanlon
Journal of Open Source Software 6 (61), 3171, 2021
22 2021 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
20 2019 Low electronic conductivity of AG Squires, DW Davies, S Kim, DO Scanlon, A Walsh, BJ Morgan
Physical Review Materials 6 (8), 085401, 2022
19 * 2022 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
13 2022 Accessible chemical space for metal nitride perovskites BF Grosso, DW Davies, B Zhu, A Walsh, DO Scanlon
Chemical Science 14, 9175-9185, 2023
9 2023 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
9 2020 ThermoParser: Streamlined analysis of thermoelectric properties KB Spooner, M Einhorn, DW Davies, DO Scanlon
Journal of Open Source Software 9 (97), 6340, 2024
8 2024 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
7 2018 Exploiting Vector Pattern Diversity of Molecular Scaffolds for Cheminformatics Tasks in Drug Discovery D Dolciami, R Ziolek, DW Davies, M Carter, Y Mok, R Sherhod
Journal of Chemical Information and Modeling 64 (6), 1966–1974, 2024
4 2024 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
4 2022 Computational Design of Photovoltaic Materials KT Butler, DW Davies, A Walsh
Computational Materials Discovery, 176-197, 2019
4 2019 
Aron WalshDepartment of Materials, Imperial College LondonEmail verificata su imperial.ac.uk