Keith Tobias Butler

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Aron WalshDepartment of Materials, Imperial College London; Yonsei UniversityVerified email at imperial.ac.uk
Christopher H. HendonAssistant Professor of Chemistry, University of OregonVerified email at uoregon.edu
Jarvist Moore FrostImperial College London / KUANO.ai; on Twitter as @JarvistFrostVerified email at ic.ac.uk
Daniel W. DaviesResearch Computing Service, Information & Communication Technology, Imperial College LondonVerified email at imperial.ac.uk
Mark van SchilfgaardeProfessor of Physics, King's College LondonVerified email at kcl.ac.uk
Gregor KieslichTechnical University of Munich, Junior Research Group Leader (Liebig-Fellow)Verified email at tum.de
John H HardingProfessor of Materials Simulation, University of SheffieldVerified email at sheffield.ac.uk
David ScanlonProfessor of Computational Materials Design at University College LondonVerified email at ucl.ac.uk
Federico BrivioCharles UniversityVerified email at bath.ac.uk
Olexandr IsayevAssistant Professor, Carnegie Mellon UniversityVerified email at olexandrisayev.com
Jonathan Michael SkeltonSchool of Chemistry, University of ManchesterVerified email at manchester.ac.uk
Anthony CheethamGoldsmiths' Professor of Materials Science Emeritus, University of CambridgeVerified email at cam.ac.uk
Arthur WeeberProgram manager PV Technologies, TNO Energy TransitionVerified email at tno.nl
Katrine L. SvanePost Doc, Copenhagen UniversityVerified email at chem.ku.dk
Adam J. JacksonScience and Technology Facilities Council, UK (Scientific Computing Dept)Verified email at stfc.ac.uk
Alex GanoseImperial College LondonVerified email at imperial.ac.uk
Gino HrkacProfessor of Functional Materials, University of ExeterVerified email at exeter.ac.uk
Louis F PiperProfessor of Electrochemical Materials, WMG, Warwick UniversityVerified email at warwick.ac.uk
John BuckeridgeSenior Lecturer, London South Bank UniversityVerified email at lsbu.ac.uk
Per Erik VullumSINTEF IndustryVerified email at sintef.no

Keith Tobias Butler

Staff Scientist, SciML, Scientific Computing Division, Rutherford Appleton Laboratories

Verified email at stfc.ac.uk - Homepage

Machine Learning Materials Science Neutron Science Classical Electrostatics Photoferroics


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Atomistic origins of high-performance in hybrid halide perovskite solar cells JM Frost, KT Butler, F Brivio, CH Hendon, M Van Schilfgaarde, A Walsh Nano letters 14 (5), 2584-2590, 2014	2098	2014
Machine learning for molecular and materials science KT Butler, DW Davies, H Cartwright, O Isayev, A Walsh Nature 559 (7715), 547-555, 2018	1677	2018
Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers F Brivio, KT Butler, A Walsh, M Van Schilfgaarde Physical Review B 89 (15), 155204, 2014	659	2014
Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells JM Frost, KT Butler, A Walsh Apl Materials 2 (8), 081506, 2014	540	2014
Ferroelectric materials for solar energy conversion: photoferroics revisited KT Butler, JM Frost, A Walsh Energy & Environmental Science 8 (3), 838-848, 2015	332	2015
Electronic chemical potentials of porous metal–organic frameworks KT Butler, CH Hendon, A Walsh Journal of the American Chemical Society 136 (7), 2703-2706, 2014	252	2014
Band alignment of the hybrid halide perovskites CH 3 NH 3 PbCl 3, CH 3 NH 3 PbBr 3 and CH 3 NH 3 PbI 3 KT Butler, JM Frost, A Walsh Materials Horizons 2 (2), 228-231, 2015	245	2015
Interplay of orbital and relativistic effects in bismuth oxyhalides: BiOF, BiOCl, BiOBr, and BiOI AM Ganose, M Cuff, KT Butler, A Walsh, DO Scanlon Chemistry of materials 28 (7), 1980-1984, 2016	227	2016
Heterogeneous catalytic hydrogenation of CO 2 by metal oxides: defect engineering–perfecting imperfection J Jia, C Qian, Y Dong, YF Li, H Wang, M Ghoussoub, KT Butler, A Walsh, ... Chemical Society Reviews 46 (15), 4631-4644, 2017	218	2017
Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials AM Ganose, KT Butler, A Walsh, DO Scanlon Journal of Materials Chemistry A 4 (6), 2060-2068, 2016	120	2016
How strong is the hydrogen bond in hybrid perovskites? KL Svane, AC Forse, CP Grey, G Kieslich, AK Cheetham, A Walsh, ... The journal of physical chemistry letters 8 (24), 6154-6159, 2017	118	2017
Polymorph Engineering of TiO₂: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination J Buckeridge, KT Butler, CRA Catlow, AJ Logsdail, DO Scanlon, ... Chemistry of Materials 27 (11), 3844-3851, 2015	113	2015
Prediction of electron energies in metal oxides A Walsh, KT Butler Accounts of chemical research 47 (2), 364-372, 2014	111	2014
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
Computational materials design of crystalline solids KT Butler, JM Frost, JM Skelton, KL Svane, A Walsh Chemical Society Reviews 45 (22), 6138-6146, 2016	85	2016
Electronic structure modulation of metal–organic frameworks for hybrid devices KT Butler, CH Hendon, A Walsh ACS Applied Materials & Interfaces 6 (24), 22044-22050, 2014	84	2014
Toward accurate relative energy predictions of the bioactive conformation of drugs KT Butler, FJ Luque, X Barril Journal of computational chemistry 30 (4), 601-610, 2009	83	2009
Origin of deep subgap states in amorphous indium gallium zinc oxide: Chemically disordered coordination of oxygen S Sallis, KT Butler, NF Quackenbush, DS Williams, M Junda, DA Fischer, ... Applied Physics Letters 104 (23), 232108, 2014	76	2014
Impact of different Nd-rich crystal-phases on the coercivity of Nd–Fe–B grain ensembles G Hrkac, TG Woodcock, KT Butler, L Saharan, MT Bryan, T Schrefl, ... Scripta Materialia 70, 35-38, 2014	72	2014
Band engineering of carbon nitride monolayers by N-type, P-type, and isoelectronic doping for photocatalytic applications M Makaremi, S Grixti, KT Butler, GA Ozin, CV Singh ACS applied materials & interfaces 10 (13), 11143-11151, 2018	65	2018

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