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Daniel W. Davies
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Machine learning for molecular and materials science
KT Butler, DW Davies, H Cartwright, O Isayev, A Walsh
Nature 559, 547-555, 2018
32062018
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
1612016
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
872020
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
582018
Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning
DW Davies, KT Butler, A Walsh
Chemistry of Materials, 2019
482019
Modelling the dielectric constants of crystals using machine learning
K Morita, DW Davies, KT Butler, A Walsh
Journal of Chemical Physics 153, 024503, 2020
372020
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
352019
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
272019
Materials Discovery by Chemical Analogy: Role of Oxidation States in Structure Prediction
DW Davies, KT Butler, O Isayev, A Walsh
Faraday Discussions, 2018
272018
Surfaxe: Systematic Surface Calculations
K Brlec, DW Davies, DO Scanlon
Journal of Open Source Software 6 (61), 3171, 2021
182021
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
182019
Low electronic conductivity of solid electrolytes from first principles
AG Squires, DW Davies, S Kim, DO Scanlon, A Walsh, BJ Morgan
Physical Review Materials 6 (8), 085401, 2022
13*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
112022
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
62020
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
62018
Computational Design of Photovoltaic Materials
KT Butler, DW Davies, A Walsh
Computational Materials Discovery, 176-197, 2019
42019
Accessible chemical space for metal nitride perovskites
BF Grosso, DW Davies, B Zhu, A Walsh, DO Scanlon
Chemical Science 14, 9175-9185, 2023
22023
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
22022
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
2024
From chemical and structural considerations to new stable nitride perovskites: a high throughput study
B Grosso, D Davies, B Zhu, A Walsh, D Scanlon
Bulletin of the American Physical Society, 2023
2023
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Articles 1–20