Keith  Tobias Butler
Keith Tobias Butler
Staff Scientist, SciML, Scientific Computing Division, Rutherford Appleton Laboratories
E-mail confirmado em stfc.ac.uk - Página inicial
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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
16702014
Machine learning for molecular and materials science
KT Butler, DW Davies, H Cartwright, O Isayev, A Walsh
Nature 559 (7715), 547-555, 2018
6912018
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
5312014
Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells
JM Frost, KT Butler, A Walsh
Apl Materials 2 (8), 081506, 2014
4682014
Ferroelectric materials for solar energy conversion: photoferroics revisited
KT Butler, JM Frost, A Walsh
Energy & Environmental Science 8 (3), 838-848, 2015
2512015
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
2032015
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
1862014
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
1332016
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
1152017
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
912015
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
822016
Prediction of electron energies in metal oxides
A Walsh, KT Butler
Accounts of chemical research 47 (2), 364-372, 2014
812014
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
702014
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
692009
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
662014
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
602017
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
602014
Computational materials design of crystalline solids
KT Butler, JM Frost, JM Skelton, KL Svane, A Walsh
Chemical Society Reviews 45 (22), 6138-6146, 2016
562016
Role of entropic effects in controlling the polymorphism in formate ABX 3 metal–organic frameworks
G Kieslich, S Kumagai, KT Butler, T Okamura, CH Hendon, S Sun, ...
Chemical communications 51 (85), 15538-15541, 2015
562015
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
472016
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