Publications: Dr Keith Butler

Antunes LM, Butler KT, Grau-Crespo R ( 2024 ) . Crystal structure generation with autoregressive large language modeling . Nature Communications vol. 15 , ( 1 )

Butler KT, Choudhary K, Csanyi G, Ganose AM, Kalinin SV, Morgan D ( 2024 ) . Setting standards for data driven materials science . npj Computational Materials vol. 10 , ( 1 )

Sun D, Song X, Liu L, Song C, Liu H, Li Q, Butler K, Xie C et al. ( 2024 ) . Ab Initio Kinetic Pathway of Diborane Decomposition on Transition Metal Surfaces in Borophene Chemical Vapor Deposition Growth . The Journal of Physical Chemistry Letters vol. 15 , ( 38 ) 9668 - 9676 .

Wong K, Qi R, Yang Y, Luo Z, Guldin S, Butler KT ( 2024 ) . Predicting Colloidal Interaction Parameters from Small-Angle X‑ray Scattering Curves Using Artificial Neural Networks and Markov Chain Monte Carlo Sampling . JACS Au vol. 4 , ( 9 ) 3492 - 3500 .

Dong H, Jacques SDM, Butler KT, Gutowski O, Dippel A-C, von Zimmerman M, Beale AM, Vamvakeros A ( 2024 ) . Obtaining parallax-free X-ray powder diffraction computed tomography data with a self-supervised neural network . npj Computational Materials vol. 10 , ( 1 )

Onwuli A, Butler KT, Walsh A ( 2024 ) . Ionic species representations for materials informatics . APL Machine Learning vol. 2 , ( 3 )

Chu D, Zhang K, Xie C, Butler KT, Yang Z, Pan S ( 2024 ) . Dual-Anion Strategy Induces Dual Enhancement Toward Ultrashort Phase-Matching Wavelength in Deep-UV Transparent d0 Transition Metal Oxyfluorides . ACS Materials Letters vol. 6 , ( 4 ) 1094 - 1102 .

Xie W, Deng Z, Liu Z, Famprikis T, Butler KT, Canepa P ( 2024 ) . Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes . Advanced Energy Materials vol. 14 , ( 17 )

Park H, Onwuli A, Butler KT, Walsh A ( 2024 ) . Mapping inorganic crystal chemical space . Faraday Discussions

Liu L, Jiang B, Sun D, Liu H, Xie C, Butler K, Xie Y ( 2024 ) . Two-dimensional alkaline-earth metal monohalides in unusually low oxidation states with high performance for ion batteries and electrochemical water splitting . Journal of Materials Chemistry A vol. 12 , ( 43 ) 30041 - 30049 .

Antunes LM, Butler KT, Grau-Crespo R ( 2023 ) . Predicting thermoelectric transport properties from composition with attention-based deep learning . Machine Learning: Science and Technology vol. 4 , ( 1 )

Bridger A, David WIF, Wood TJ, Danaie M, Butler KT ( 2023 ) . Versatile domain mapping of scanning electron nanobeam diffraction datasets utilising variational autoencoders . npj Computational Materials vol. 9 , ( 1 ) Article 14 ,

Dong H, Jacques SDM, Kockelmann W, Price SWT, Emberson R, Matras D, Odarchenko Y, Middelkoop V et al. ( 2023 ) . A scalable neural network architecture for self-supervised tomographic image reconstruction . Digital Discovery vol. 2 , ( 4 ) 967 - 980 .

Onwuli A, Hegde AV, Nguyen KVT, Butler KT, Walsh A ( 2023 ) . Element similarity in high-dimensional materials representations . Digital Discovery vol. 2 , ( 5 ) 1558 - 1564 .

Anker AS, Butler KT, Selvan R, Jensen KMØ ( 2023 ) . Machine learning for analysis of experimental scattering and spectroscopy data in materials chemistry . Chemical Science vol. 14 , ( 48 ) 14003 - 14019 .

Grover S, Burger S, Butler KT, Hemmer K, Vervoorts P, Kieslich G, Grau-Crespo R ( 2023 ) . Tuning the mechanical properties of dicyanamide-based molecular perovskites . CrystEngComm vol. 25 , ( 23 ) 3439 - 3444 .

Choudhary K, DeCost B, Major L, Butler K, Thiyagalingam J, Tavazza F ( 2023 ) . Unified graph neural network force-field for the periodic table: solid state applications . Digital Discovery vol. 2 , ( 2 ) 346 - 355 .

Anker AS, Butler KT, Le MD, Perring TG, Thiyagalingam J ( 2023 ) . Using generative adversarial networks to match experimental and simulated inelastic neutron scattering data . Digital Discovery vol. 2 , ( 3 ) 578 - 590 .

Grover S, Butler KT, Waghmare UV, Grau‐Crespo R ( 2022 ) . Co‐Substituted BiFeO3: Electronic, Ferroelectric, and Thermodynamic Properties from First Principles . Advanced Theory and Simulations vol. 6 , ( 10 )

Xue P, Chu D, Xie C, Tikhonov E, Butler KT ( 2022 ) . Design of New Ternary Nitrides for Photovoltaic Applications via High-Throughput Calculations . The Journal of Physical Chemistry C vol. 126 , ( 40 ) 17398 - 17405 .

Bridger A, Danaie M, Butler K, Wood T, David WIF ( 2022 ) . Versatile Automated Domain Mapping of 4D-STEM Data Utilizing ML Algorithms and Bayesian Statistics . Microscopy and Microanalysis vol. 28 , ( S1 ) 3022 - 3023 .

Bridger A, David WIF, Wood TJ, Danaie M, Butler KT ( 2022 ) . Versatile Domain Mapping Of Scanning Electron Nanobeam Diffraction Datasets Utilising Variational AutoEncoders and Decoder-Assisted Latent-Space Clustering .

Moriarty A, Morita K, Butler KT, Walsh A ( 2022 ) . UnlockNN: Uncertainty quantification for neural networkmodels of chemical systems . The Journal of Open Source Software vol. 7 , ( 75 )

Antunes LM, Vikram, Plata JJ, Powell AV, Butler KT, Grau-Crespo R ( 2022 ) . Machine Learning Approaches for Accelerating the Discovery of Thermoelectric Materials . Machine Learning in Materials Informatics: Methods and Applications , vol. 1416 , American Chemical Society (ACS)

Oviedo F, Ferres JL, Buonassisi T, Butler KT ( 2022 ) . Interpretable and Explainable Machine Learning for Materials Science and Chemistry . Accounts of Materials Research vol. 3 , ( 6 ) 597 - 607 .

Antunes LM, Grau-Crespo R, Butler KT ( 2022 ) . Distributed representations of atoms and materials for machine learning . npj Computational Materials vol. 8 , ( 1 )

Li K, Li Z-G, Xu J, Qin Y, Li W, Stroppa A, Butler KT, Howard CJ et al. ( 2022 ) . Origin of Ferroelectricity in Two Prototypical Hybrid Organic–Inorganic Perovskites . Journal of the American Chemical Society vol. 144 , ( 2 ) 816 - 823 .

Morita K, Davies DW, Butler KT, Walsh A ( 2022 ) . Breaking the Aristotype: Featurization of Polyhedral Distortions in Perovskite Crystals . Chemistry of Materials vol. 34 , ( 2 ) 562 - 573 .

Menéndez-Proupin E, Grover S, Montero-Alejo AL, Midgley SD, Butler KT, Grau-Crespo R ( 2022 ) . Mixed-anion mixed-cation perovskite (FAPbI 3 ) 0.875 (MAPbBr 3 ) 0.125 : an ab initio molecular dynamics study . Journal of Materials Chemistry A vol. 10 , ( 17 ) 9592 - 9603 .

Sánchez-Palencia P, Hamad S, Palacios P, Grau-Crespo R, Butler KT ( 2022 ) . Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learning . Digital Discovery vol. 1 , ( 5 ) 665 - 678 .

Wang C, Xu M, Butler KT, Burton LA ( 2022 ) . Ultralow work function of the electride Sr 3 CrN 3 . Physical Chemistry Chemical Physics vol. 24 , ( 15 ) 8854 - 8858 .

Allotey J, Butler KT, Thiyagalingam J ( 2021 ) . Entropy-based active learning of graph neural network surrogate models for materials properties . The Journal of Chemical Physics vol. 155 , ( 17 )

Butler KT, Oviedo F, Canepa P ( 2021 ) . Machine Learning in Materials Science . American Chemical Society (ACS)

Vamvakeros A, Matras D, Ashton TE, Coelho AA, Dong H, Bauer D, Odarchenko Y, Price SWT et al. ( 2021 ) . Cycling Rate‐Induced Spatially‐Resolved Heterogeneities in Commercial Cylindrical Li‐Ion Batteries . Small Methods vol. 5 , ( 9 )

Durant JH, Wilkins L, Butler K, Cooper JFK ( 2021 ) . Determining the maximum information gain and optimizing experimental design in neutron reflectometry using the Fisher information . Journal of Applied Crystallography vol. 54 , ( 4 ) 1100 - 1110 .

Artrith N, Butler KT, Coudert F-X, Han S, Isayev O, Jain A, Walsh A ( 2021 ) . Best practices in machine learning for chemistry . Nature Chemistry vol. 13 , ( 6 ) 505 - 508 .

Midgley SD, Hamad S, Butler KT, Grau-Crespo R ( 2021 ) . Bandgap Engineering in the Configurational Space of Solid Solutions via Machine Learning: (Mg,Zn)O Case Study . The Journal of Physical Chemistry Letters vol. 12 , ( 21 ) 5163 - 5168 .

Dong H, Butler KT, Matras D, Price SWT, Odarchenko Y, Khatry R, Thompson A, Middelkoop V et al. ( 2021 ) . A deep convolutional neural network for real-time full profile analysis of big powder diffraction data . npj Computational Materials vol. 7 , ( 1 )

Singh CN, Crafton BA, West MP, Weidenbach AS, Butler KT, MacDonald AH, Raychowdury A, Vogel EM et al. ( 2021 ) . Quantum Statistical Transport Phenomena in Memristive Computing Architectures . Physical Review Applied vol. 15 , ( 5 )

Butler KT, Le MD, Thiyagalingam J, Perring TG ( 2021 ) . Interpretable, calibrated neural networks for analysis and understanding of inelastic neutron scattering data . Journal of Physics Condensed Matter vol. 33 , ( 19 )

Wang L, Bao Y, Wang S, Wang F, Xie C, Butler KT, Fan X ( 2021 ) . Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI4 . Crystal Growth & Design vol. 21 , ( 5 ) 2850 - 2855 .

Moss B, Wang Q, Butler KT, Grau-Crespo R, Selim S, Regoutz A, Hisatomi T, Godin R et al. ( 2021 ) . Linking in situ charge accumulation to electronic structure in doped SrTiO3 reveals design principles for hydrogen-evolving photocatalysts . Nature Materials vol. 20 , ( 4 ) 511 - 517 .

Xue P, Feng J, Xie C, Wang L, Tudi A, Tikhonov EV, Butler KT ( 2021 ) . Revealing the crystal structures and relative dielectric constants of fluorinated silicon oxides . Journal of Materials Chemistry C vol. 9 , ( 44 ) 15983 - 15989 .

Burger S, Grover S, Butler KT, Boström HLB, Grau-Crespo R, Kieslich G ( 2021 ) . Tilt and shift polymorphism in molecular perovskites . Materials Horizons vol. 8 , ( 9 ) 2444 - 2450 .

Armstrong J, Butler KT, Ryder MR ( 2020 ) . Computers in neutron science . Journal of Physics Communications vol. 4 , ( 11 )

Vamvakeros A, Coelho AA, Matras D, Dong H, Odarchenko Y, Price SWT, Butler KT, Gutowski O et al. ( 2020 ) . DLSR: a solution to the parallax artefact in X‐ray diffraction computed tomography data . Journal of Applied Crystallography vol. 53 , ( 6 ) 1531 - 1541 .

Morita K, Davies DW, Butler KT, Walsh A ( 2020 ) . Modeling the dielectric constants of crystals using machine learning . The Journal of Chemical Physics vol. 153 , ( 2 )

Armstrong J, OMalley AJ, Ryder MR, Butler KT ( 2020 ) . Understanding dynamic properties of materials using neutron spectroscopy and atomistic simulation . Journal of Physics Communications vol. 4 , ( 7 )

Bodesheim D, Kieslich G, Johnson M, Butler KT ( 2020 ) . Understanding the Balance of Entropy and Enthalpy in Hydrogen–Halide Noncovalent Bonding . The Journal of Physical Chemistry Letters vol. 11 , ( 9 ) 3495 - 3500 .

Hey T, Butler K, Jackson S, Thiyagalingam J ( 2020 ) . Machine learning and big scientific data . Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences vol. 378 , ( 2166 )

Nearchou A, Armstrong J, Butler KT, Raithby PR, Sartbaeva A ( 2020 ) . Differentiating the role of organic additives to assemble open framework aluminosilicates using INS spectroscopy . Physical Chemistry Chemical Physics vol. 22 , ( 25 ) 14177 - 14186 .

Wang H, Jia J, Wang L, Butler K, Song R, Casillas G, He L, Kherani NP et al. ( 2019 ) . CO2 Photoreduction: Heterostructure Engineering of a Reverse Water Gas Shift Photocatalyst (Adv. Sci. 22/2019) . Advanced Science vol. 6 , ( 22 )

Dorin R, Filip LD, Pintilie L, Butler KT, Plugaru N ( 2019 ) . Designing functional ferroelectric interfaces from first-principles: dipoles and band bending at oxide heterojunctions . New Journal of Physics vol. 21 , ( 11 )

Wang H, Jia J, Wang L, Butler K, Song R, Casillas G, He L, Kherani NP et al. ( 2019 ) . Heterostructure Engineering of a Reverse Water Gas Shift Photocatalyst . Advanced Science vol. 6 , ( 22 )

Butler KT, Vervoorts P, Ehrenreich MG, Armstrong J, Skelton JM, Kieslich G ( 2019 ) . Experimental Evidence for Vibrational Entropy as Driving Parameter of Flexibility in the Metal–Organic Framework ZIF-4(Zn) . Chemistry of Materials vol. 31 , ( 20 ) 8366 - 8372 .

Davies DW, Butler KT, Walsh A ( 2019 ) . Data-Driven Discovery of Photoactive Quaternary Oxides Using First-Principles Machine Learning . Chemistry of Materials vol. 31 , ( 18 ) 7221 - 7230 .

Pandey R, Vats G, Yun J, Bowen CR, Ho‐Baillie AWY, Seidel J, Butler KT, Seok SI ( 2019 ) . Mutual Insight on Ferroelectrics and Hybrid Halide Perovskites: A Platform for Future Multifunctional Energy Conversion . Advanced Materials vol. 31 , ( 43 )

Collins SM, Kepaptsoglou DM, Butler K, Longley L, Hou J, Bennett TD, Ramasse Q, Midgley P ( 2019 ) . Local Coordination in Metal-Organic Frameworks Probed in the Vibrational and Optical Regime by EELS . Microscopy and Microanalysis vol. 25 , ( S2 ) 606 - 607 .

Schneider C, Bodesheim D, Ehrenreich MG, Crocellà V, Mink J, Fischer RA, Butler KT, Kieslich G ( 2019 ) . Tuning the Negative Thermal Expansion Behavior of the Metal–Organic Framework Cu3BTC2 by Retrofitting . Journal of the American Chemical Society vol. 141 , ( 26 ) 10504 - 10509 .

Davies D, Butler K, Jackson A, Skelton J, Morita K, Walsh A ( 2019 ) . SMACT: Semiconducting Materials by Analogy and Chemical Theory . The Journal of Open Source Software vol. 4 , ( 38 )

Butler KT, Sai Gautam G, Canepa P ( 2019 ) . Designing interfaces in energy materials applications with first-principles calculations . npj Computational Materials vol. 5 , ( 1 )

Wallace SK, Butler KT, Hinuma Y, Walsh A ( 2019 ) . Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching . Journal of Applied Physics vol. 125 , ( 5 )

Kasel TW, Deng Z, Mroz AM, Hendon CH, Butler KT, Canepa P ( 2019 ) . Metal-free perovskites for non linear optical materials . Chemical Science vol. 10 , ( 35 ) 8187 - 8194 .

Wahila MJ, Lebens-Higgins ZW, Butler KT, Fritsch D, Treharne RE, Palgrave RG, Woicik JC, Morgan BJ et al. ( 2018 ) . Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications . APL Materials vol. 7 , ( 2 )

Collins SM, Kepaptsoglou DM, Butler KT, Longley L, Bennett TD, Ramasse QM, Midgley PA ( 2018 ) . Subwavelength Spatially Resolved Coordination Chemistry of Metal–Organic Framework Glass Blends . Journal of the American Chemical Society vol. 140 , ( 51 ) 17862 - 17866 .

Park J-S, Jung Y-K, Butler KT, Walsh A ( 2018 ) . Quick-start guide for first-principles modelling of semiconductor interfaces . Journal of Physics Energy vol. 1 , ( 1 )

Kieslich G, Skelton JM, Armstrong J, Wu Y, Wei F, Svane KL, Walsh A, Butler KT ( 2018 ) . Hydrogen Bonding versus Entropy: Revealing the Underlying Thermodynamics of the Hybrid Organic–Inorganic Perovskite [CH3NH3]PbBr3 . Chemistry of Materials vol. 30 , ( 24 ) 8782 - 8788 .

Butler KT, Davies DW, Walsh A ( 2018 ) . Chapter 6 Computational Design of Photovoltaic Materials . Computational Materials Discovery , Royal Society of Chemistry (RSC)

Butler KT, Davies DW, Cartwright H, Isayev O, Walsh A ( 2018 ) . Machine learning for molecular and materials science . Nature vol. 559 , ( 7715 ) 547 - 555 .

Jung Y-K, Butler KT, Walsh A . Bond Formation and Carrier Confinement at Epitaxial Interface between PbS and CsPbBr3 . Conference: Proceedings of the nanoGe Fall Meeting 2018

Wei W, Li W, Butler KT, Feng G, Howard CJ, Carpenter MA, Lu P, Walsh A et al. ( 2018 ) . An Unusual Phase Transition Driven by Vibrational Entropy Changes in a Hybrid Organic–Inorganic Perovskite . Angewandte Chemie International Edition vol. 57 , ( 29 ) 8932 - 8936 .

Makaremi M, Grixti S, Butler KT, Ozin GA, Singh CV ( 2018 ) . Band Engineering of Carbon Nitride Monolayers by N‑Type, P‑Type, and Isoelectronic Doping for Photocatalytic Applications . ACS Applied Materials & Interfaces vol. 10 , ( 13 ) 11143 - 11151 .

Davies DW, Butler KT, Skelton JM, Xie C, Oganov AR, Walsh A ( 2018 ) . Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure . Chemical Science vol. 9 , ( 4 ) 1022 - 1030 .

Davies DW, Butler KT, Isayev O, Walsh A ( 2018 ) . Materials discovery by chemical analogy: role of oxidation states in structure prediction . Faraday Discussions vol. 211 , ( 0 ) 553 - 568 .

Butler KT ( 2018 ) . The chemical forces underlying octahedral tilting in halide perovskites . Journal of Materials Chemistry C vol. 6 , ( 44 ) 12045 - 12051 .

Svane KL, Forse AC, Grey CP, Kieslich G, Cheetham AK, Walsh A, Butler KT ( 2017 ) . How Strong Is the Hydrogen Bond in Hybrid Perovskites? . The Journal of Physical Chemistry Letters vol. 8 , ( 24 ) 6154 - 6159 .

Jung Y-K, Butler KT, Walsh A ( 2017 ) . Halide Perovskite Heteroepitaxy: Bond Formation and Carrier Confinement at the PbS–CsPbBr3 Interface . The Journal of Physical Chemistry C vol. 121 , ( 49 ) 27351 - 27356 .

Sepehri-Amin H, Iwama H, Hrkac G, Butler KT, Shima T, Hono K ( 2017 ) . Pt surface segregation in L10-FePt nano-grains . Scripta Materialia vol. 135 , 88 - 91 .

Plugaru N, Nemnes GA, Filip L, Pintilie I, Pintilie L, Butler KT, Manolescu A ( 2017 ) . Atomistic Simulations of Methylammonium Lead Halide Layers on PbTiO3 (001) Surfaces . The Journal of Physical Chemistry C vol. 121 , ( 17 ) 9096 - 9109 .

Hendon CH, Butler KT, Ganose AM, Román-Leshkov Y, Scanlon DO, Ozin GA, Walsh A ( 2017 ) . Electroactive Nanoporous Metal Oxides and Chalcogenides by Chemical Design . Chemistry of Materials vol. 29 , ( 8 ) 3663 - 3670 .

Kumagai Y, Butler KT, Walsh A, Oba F ( 2017 ) . Theory of ionization potentials of nonmetallic solids . Physical Review B vol. 95 , ( 12 )

Bristow JK, Butler KT, Svane KL, Gale JD, Walsh A ( 2017 ) . Chemical bonding at the metal–organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO 2 . Journal of Materials Chemistry A vol. 5 , ( 13 ) 6226 - 6232 .

Butler KT, Hendon CH, Walsh A ( 2017 ) . Designing porous electronic thin-film devices: band offsets and heteroepitaxy . Faraday Discussions vol. 201 , 207 - 219 .

Butler KT, Worrall SD, Molloy CD, Hendon CH, Attfield MP, Dryfe RAW, Walsh A ( 2017 ) . Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworks . Journal of Materials Chemistry C vol. 5 , ( 31 ) 7726 - 7731 .

Banerjee T, Bennett T, Butler K, Easun TL, Eddaoudi M, Forgan R, Gagliardi L, Hendon C et al. ( 2017 ) . Electronic, magnetic and photophysical properties of MOFs and COFs: general discussion . Faraday Discussions vol. 201 , 87 - 99 .

Jia J, Qian C, Dong Y, Li YF, Wang H, Ghoussoub M, Butler KT, Walsh A et al. ( 2017 ) . Heterogeneous catalytic hydrogenation of CO 2 by metal oxides: defect engineering – perfecting imperfection . Chemical Society Reviews vol. 46 , ( 15 ) 4631 - 4644 .

Addicoat M, Butler K, Farha O, Gagliardi L, Hajiahmadi Farmahini A, Hendon C, Jorge M, Kitagawa S et al. ( 2017 ) . MOFs modeling and theory: general discussion . Faraday Discussions vol. 201 , 233 - 245 .

Rusby DR, Brenner CM, Armstrong C, Wilson LA, Clarke R, Deas R, Lockley D, Dorkings S et al. . Scaling of X-ray Flux from High-Intensity Laser-Solid Interactions as a Function of Energy . Conference: Conference on Lasers and Electro-Optics

Rusby DR, Brenner CM, Armstrong C, Wilson LA, Clarke R, Deas R, Lockley D, Dorkings S et al. ( 2017 ) . Scaling of X-ray flux from high-intensity laser-solid interactions as a function of energy . Optics InfoBase Conference Papers . vol. Part F41-CLEO_SI 201 ,

Butler KT, Frost JM, Skelton JM, Svane KL, Walsh A ( 2016 ) . ChemInform Abstract: Computational Materials Design of Crystalline Solids . ChemInform vol. 47 , ( 51 ) no - no .

Walsh A, Butler KT, Hendon CH ( 2016 ) . Chemical principles for electroactive metal–organic frameworks . MRS Bulletin vol. 41 , ( 11 ) 870 - 876 .

Butler KT, Svane K, Kieslich G, Cheetham AK, Walsh A ( 2016 ) . Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materials . Physical Review B vol. 94 , ( 18 )

Hendon CH, Hunt ST, Milina M, Butler KT, Walsh A, Román-Leshkov Y ( 2016 ) . Realistic Surface Descriptions of Heterometallic Interfaces: The Case of TiWC Coated in Noble Metals . The Journal of Physical Chemistry Letters vol. 7 , ( 22 ) 4475 - 4482 .

Butler KT, Walsh A, Cheetham AK, Kieslich G ( 2016 ) . ChemInform Abstract: Organized Chaos: Entropy in Hybrid Inorganic—Organic Systems and Other Materials . ChemInform vol. 47 , ( 46 ) no - no .

Rusby DR, Brenner CM, Armstrong C, Wilson LA, Clarke R, Alejo A, Ahmed H, Butler NMH et al. ( 2016 ) . Pulsed x-ray imaging of high-density objects using a ten picosecond high-intensity laser driver . Proceedings of SPIE--the International Society for Optical Engineering . Conference: Emerging Imaging and Sensing Technologies vol. 9992 ,

Davies DW, Butler KT, Jackson AJ, Morris A, Frost JM, Skelton JM, Walsh A ( 2016 ) . Computational Screening of All Stoichiometric Inorganic Materials . Chem vol. 1 , ( 4 ) 617 - 627 .

Wahila MJ, Butler KT, Lebens-Higgins ZW, Hendon CH, Nandur AS, Treharne RE, Quackenbush NF, Sallis S et al. ( 2016 ) . Lone-Pair Stabilization in Transparent Amorphous Tin Oxides: A Potential Route to p‑Type Conduction Pathways . Chemistry of Materials vol. 28 , ( 13 ) 4706 - 4713 .

Ganose AM, Cuff M, Butler KT, Walsh A, Scanlon DO ( 2016 ) . ChemInform Abstract: Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI . ChemInform vol. 47 , ( 25 ) no - no .

Caetano C, Butler KT, Walsh A ( 2016 ) . Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions . Physical Review B vol. 93 , ( 14 )

Uman E, Colonna-Dashwood M, Colonna-Dashwood L, Perger M, Klatt C, Leighton S, Miller B, Butler KT et al. ( 2016 ) . The effect of bean origin and temperature on grinding roasted coffee . Scientific Reports vol. 6 , ( 1 )

Butler KT, McKechnie S, Azarhoosh P, van Schilfgaarde M, Scanlon DO, Walsh A ( 2016 ) . Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells . Applied Physics Letters vol. 108 , ( 11 )

Ganose AM, Cuff M, Butler KT, Walsh A, Scanlon DO ( 2016 ) . Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI . Chemistry of Materials vol. 28 , ( 7 ) 1980 - 1984 .

Butler KT, Frost JM, Skelton JM, Svane KL, Walsh A ( 2016 ) . Computational materials design of crystalline solids . Chemical Society Reviews vol. 45 , ( 22 ) 6138 - 6146 .

Hendon CH, Pradaux-Caggiano F, Hatcher LE, Gee WJ, Wilson CC, Butler KT, Carbery DR, Walsh A et al. ( 2016 ) . Magnetic coupling in a hybrid Mn( ii ) acetylene dicarboxylate . Physical Chemistry Chemical Physics vol. 18 , ( 48 ) 33329 - 33334 .

Butler KT, Walsh A, Cheetham AK, Kieslich G ( 2016 ) . Organised chaos: entropy in hybrid inorganic–organic systems and other materials . Chemical Science vol. 7 , ( 10 ) 6316 - 6324 .

Ganose AM, Butler KT, Walsh A, Scanlon DO ( 2016 ) . Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials . Journal of Materials Chemistry A vol. 4 , ( 6 ) 2060 - 2068 .

Butler KT, Kumagai Y, Oba F, Walsh A ( 2016 ) . Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites . Journal of Materials Chemistry C vol. 4 , ( 6 ) 1149 - 1158 .

Dringoli BJ, Butler KT, Zhou L, Giri B, Rao PM, Walsh A, Titova LV ( 2016 ) . Ultrafast Carrier Dynamics in BiVO4: Interplay Between Free Carriers, Trapped Carriers and Low-Frequency Lattice Vibrations . Conference: 2016 41st International Conference on Infrared, Millimeter, and Terahertz waves (IRMMW-THz)1 - 2 .

Butler KT, Dringoli BJ, Zhou L, Rao PM, Walsh A, Titova LV ( 2016 ) . Ultrafast carrier dynamics in BiVO 4 thin film photoanode material: interplay between free carriers, trapped carriers and low-frequency lattice vibrations . Journal of Materials Chemistry A vol. 4 , ( 47 ) 18516 - 18523 .

Kieslich G, Forse AC, Sun S, Butler KT, Kumagai S, Wu Y, Warren MR, Walsh A et al. ( 2015 ) . Role of Amine–Cavity Interactions in Determining the Structure and Mechanical Properties of the Ferroelectric Hybrid Perovskite [NH3NH2]Zn(HCOO)3 . Chemistry of Materials vol. 28 , ( 1 ) 312 - 317 .

Butler K, Crespo-Otero R, Buckeridge J, Scanlon D, Bovill E, Lidzey D ( 2015 ) . Band energy control of molybdenum oxide by surface hydration . Applied Physics Letters vol. 107 , 231605 - 231605 .

Yang RX, Butler KT, Walsh A ( 2015 ) . Assessment of Hybrid Organic–Inorganic Antimony Sulfides for Earth-Abundant Photovoltaic Applications . The Journal of Physical Chemistry Letters vol. 6 , ( 24 ) 5009 - 5014 .

Jackson AJ, Skelton JM, Hendon CH, Butler KT, Walsh A ( 2015 ) . Crystal structure optimisation using an auxiliary equation of state . The Journal of Chemical Physics vol. 143 , ( 18 )

Hrkac G, Keatley PS, Bryan MT, Butler K ( 2015 ) . Magnetic vortex oscillators . Journal of Physics D vol. 48 , ( 45 )

Isherwood PJM, Butler KT, Walsh A, Walls JM ( 2015 ) . A tunable amorphous p-type ternary oxide system: The highly mismatched alloy of copper tin oxide . Journal of Applied Physics vol. 118 , ( 10 )

Buckeridge J, Butler KT, Catlow CRA, Logsdail AJ, Scanlon DO, Shevlin SA, Woodley SM, Sokol AA et al. ( 2015 ) . ChemInform Abstract: Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination . ChemInform vol. 46 , ( 31 ) no - no .

Buckeridge J, Butler KT, Catlow CRA, Logsdail AJ, Scanlon DO, Shevlin SA, Woodley SM, Sokol AA et al. ( 2015 ) . Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination . Chemistry of Materials vol. 27 , ( 11 ) 3844 - 3851 .

Butler KT ( 2015 ) . Morphological control of band offsets for transparent bipolar heterojunctions: The Bädeker diode . physica status solidi (a) – applications and materials science vol. 212 , ( 7 ) 1461 - 1465 .

Hendon CH, Wittering KE, Chen T-H, Kaveevivitchai W, Popov I, Butler KT, Wilson CC, Cruickshank DL et al. ( 2015 ) . Absorbate-Induced Piezochromism in a Porous Molecular Crystal . Nano Letters vol. 15 , ( 3 ) 2149 - 2154 .

Kim C-E, Tak Y-J, Butler KT, Walsh A, Soon A ( 2015 ) . Lattice-mismatched heteroepitaxy of IV-VI thin films on PbTe(001): An ab initio study . Physical Review B vol. 91 , ( 8 )

Butler KT, Frost JM, Walsh A ( 2015 ) . 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 . Materials Horizons vol. 2 , ( 2 ) 228 - 231 .

Butler KT, Frost JM, Walsh A ( 2015 ) . Ferroelectric materials for solar energy conversion: photoferroics revisited . Energy & Environmental Science vol. 8 , ( 3 ) 838 - 848 .

Kieslich G, Kumagai S, Butler KT, Okamura T, Hendon CH, Sun S, Yamashita M, Walsh A et al. ( 2015 ) . Role of entropic effects in controlling the polymorphism in formate ABX 3 metal–organic frameworks . Chemical Communications vol. 51 , ( 85 ) 15538 - 15541 .

Butler KT, Hendon CH, Walsh A ( 2014 ) . Electronic Structure Modulation of Metal–Organic Frameworks for Hybrid Devices . ACS Applied Materials & Interfaces vol. 6 , ( 24 ) 22044 - 22050 .

Yoo S-H, Butler KT, Soon A, Abbas A, Walls JM, Walsh A ( 2014 ) . Identification of critical stacking faults in thin-film CdTe solar cells . Applied Physics Letters vol. 105 , ( 6 )

Frost JM, Butler KT, Walsh A ( 2014 ) . Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells . APL Materials vol. 2 , ( 8 )

Sallis S, Butler KT, Quackenbush NF, Williams DS, Junda M, Fischer DA, Woicik JC, Podraza NJ et al. ( 2014 ) . Origin of deep subgap states in amorphous indium gallium zinc oxide: Chemically disordered coordination of oxygen . Applied Physics Letters vol. 104 , ( 23 )

Hrkac G, Butler K, Woodcock TG, Saharan L, Schrefl T, Gutfleisch O ( 2014 ) . Modeling of Nd-Oxide Grain Boundary Phases in Nd-Fe-B Sintered Magnets . JOM vol. 66 , ( 7 ) 1138 - 1143 .

Svensson AM, Olibet S, Rudolph D, Cabrera E, Friis J, Butler K, Harding J ( 2014 ) . Contact Resistance of Screen Printed Ag-Contacts to Si Emitters: Mathematical Modeling and Microstructural Characterization . Journal of The Electrochemical Society . vol. 161 , e3180 - e3187 .

Butler KT, Walsh A ( 2014 ) . Ultra-thin oxide films for band engineering: design principles and numerical experiments . Thin Solid Films . vol. 559 , 64 - 68 .

Brivio F, Butler KT, Walsh A, van Schilfgaarde M ( 2014 ) . Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers . Physical Review B vol. 89 , ( 15 )

Frost JM, Butler KT, Brivio F, Hendon CH, van Schilfgaarde M, Walsh A ( 2014 ) . Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells . Nano Letters vol. 14 , ( 5 ) 2584 - 2590 .

Butler KT, Buckeridge J, Catlow CRA, Walsh A ( 2014 ) . Crystal electron binding energy and surface work function control of tin dioxide . Physical Review B vol. 89 , ( 11 )

Butler KT, Hendon CH, Walsh A ( 2014 ) . Electronic Chemical Potentials of Porous Metal–Organic Frameworks . Journal of the American Chemical Society vol. 136 , ( 7 ) 2703 - 2706 .

Hrkac G, Woodcock TG, Butler KT, Saharan L, Bryan MT, Schrefl T, Gutfleisch O ( 2014 ) . Impact of different Nd-rich crystal-phases on the coercivity of Nd–Fe–B grain ensembles . Scripta Materialia vol. 70 , 35 - 38 .

Lamers M, Hintzsche LE, Butler KT, Vullum PE, Fang C-M, Marsman M, Jordan G, Harding JH et al. ( 2014 ) . The interface of a-SiNx:H and Si: Linking the nano-scale structure to passivation quality . Solar Energy Materials and Solar Cells vol. 120 , 311 - 316 .

Svensson AM, Olibet S, Cabrera E, Friis J, Butler K, Harding J ( 2013 ) . Modelling of the Contact Resistance of Screen Printed Ag-Contacts to Si Emitters . ECS Meeting Abstracts vol. MA2013-02 , ( 28 ) 2039 - 2039 .

Walsh A, Butler KT ( 2013 ) . Prediction of Electron Energies in Metal Oxides . Accounts of Chemical Research vol. 47 , ( 2 ) 364 - 372 .

Butler KT, Harding JH ( 2013 ) . A computational investigation of nickel (silicides) as potential contact layers for silicon photovoltaic cells . Journal of Physics Condensed Matter vol. 25 , ( 39 )

Green AP, Butler KT, Buckley AR ( 2013 ) . Tuning of the emission energy of fluorophores using solid state solvation for efficient luminescent solar concentrators . Applied Physics Letters vol. 102 , ( 13 )

Butler KT, Harding JH ( 2012 ) . Atomistic simulation of doping effects on growth and charge transport in Si/Ag interfaces in high-performance solar cells . Physical Review B vol. 86 , ( 24 )

Lamers M, Butler K, Vullum PE, Harding J, Weeber A ( 2012 ) . Characterization of a‐SiNx:H layer: Bulk properties, interface with Si and solar cell efficiency . physica status solidi (a) – applications and materials science vol. 210 , ( 4 ) 658 - 668 .

Lamers MWPE, Butler KT, Harding JH, Weeber A ( 2012 ) . Interface properties of a-SiNx:H/Si to improve surface passivation . Solar Energy Materials and Solar Cells . vol. 106 , 17 - 21 .

Butler KT, Harding JH, Lamers MPWE, Weeber AW ( 2012 ) . Stoichiometrically graded SiNx for improved surface passivation in high performance solar cells . Journal of Applied Physics vol. 112 , ( 9 )

Butler KT, Lewis DW ( 2012 ) . Calculation of the 29Si NMR Chemical Shifts of Aqueous Silicate Species . The Journal of Physical Chemistry A vol. 116 , ( 34 ) 8786 - 8791 .

Lamers MWPE, Butler K, Romijn IG, Harding J, Weeber AW ( 2012 ) . Examination of the properties of the interface of a-SiNx:H/Si in crystalline silicon solar cells and its effect on cell efficiency . MRS Advances . vol. 1423 ,

Butler KT, Lamers MPWE, Weeber AW, Harding JH ( 2011 ) . Molecular dynamics studies of the bonding properties of amorphous silicon nitride coatings on crystalline silicon . Journal of Applied Physics vol. 110 , ( 12 )

Butler KT, Vullum PE, Muggerud AM, Cabrera E, Harding JH ( 2011 ) . Structural and electronic properties of silver/silicon interfaces and implications for solar cell performance . Physical Review B vol. 83 , ( 23 )

Butler K, Slater B, Lewis DW ( 2008 ) . ²⁹Si NMR chemical shifts from Density Functional Theory incorporating solvent effects . Studies in Surface Science and Catalysis vol. 174 , ( SUPPL. PART A ) 725 - 728 .

Butler KT, Luque FJ, Barril X ( 2008 ) . Toward accurate relative energy predictions of the bioactive conformation of drugs . Journal of Computational Chemistry vol. 30 , ( 4 ) 601 - 610 .

Butler K, Slater B, Lewis DW ( 2008 ) . 29Si NMR chemical shifts from Density Functional Theory incorporating solvent effects . Zeolites and related materials: Trends, targets and challenges, Proceedings of the 4th International FEZA Conference , vol. 174 , Elsevier