publications

recent publications in chronological order. generated by jekyll-scholar.

2025

  1. Mapping inorganic crystal chemical space
    Hyunsoo Park, Anthony Onwuli, Keith T Butler, and 1 more author
    Faraday Discussions 2025
  2. On the use of clustering workflows for automated microstructure segmentation of analytical STEM datasets
    Zhiquan Kho, Andy Bridger, Keith Butler, and 3 more authors
    APL Materials 2025
  3. REMatch plus SOS: Machine-learning-accelerated structure prediction for supported metal nanoclusters
    Yunyu Zhang, Keith T Butler, Michael D Higham, and 1 more author
    Physical Review Materials 2025

2024

  1. Crystal structure generation with autoregressive large language modeling
    Luis M Antunes, Keith T Butler, and Ricardo Grau-Crespo
    Nature Communications 2024
  2. Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes
    Weihang Xie, Zeyu Deng, Zhengyu Liu, and 3 more authors
    Advanced Energy Materials 2024
  3. Dual-Anion Strategy Induces Dual Enhancement Toward Ultrashort Phase-Matching Wavelength in Deep-UV Transparent d0 Transition Metal Oxyfluorides
    Dongdong Chu, Kewang Zhang, Congwei Xie, and 3 more authors
    ACS Materials Letters 2024
  4. Predicting Colloidal Interaction Parameters from Small Angle X-Ray Scattering Curves using Artificial Neural Networks and Markov Chain Monte Carlo Sampling
    Kelvin Wong, Qi Runzhang, Yang Ye, and 3 more authors
    JACS Au 2024
  5. Obtaining parallax-free X-ray powder diffraction computed tomography data with a self-supervised neural network
    H Dong, SDM Jacques, KT Butler, and 5 more authors
    npj Computational Materials 2024
  6. Optimal pre-train/fine-tune strategies for accurate material property predictions
    Reshma Devi, Keith T Butler, and Gopalakrishnan Sai Gautam
    npj Computational Materials 2024
  7. Ab Initio Kinetic Pathway of Diborane Decomposition on Transition Metal Surfaces in Borophene Chemical Vapor Deposition Growth
    Dan Sun, Xianqi Song, Linlin Liu, and 7 more authors
    The Journal of Physical Chemistry Letters 2024
  8. Setting standards for data driven materials science
    Keith T Butler, Kamal Choudhary, Gabor Csanyi, and 3 more authors
    npj Computational Materials 2024

2023

  1. Unified Graph Neural Network Force-field for the Periodic Table for Solids
    Kamal Choudhary, Brian DeCost, Lily Major, and 3 more authors
    Digital Discovery 2023
  2. Versatile domain mapping of scanning electron nanobeam diffraction datasets utilising variational autoencoders.
    A Bridger, W.I.F. David, T.J. Wood, and 2 more authors
    npj Comput Mater 2023
  3. Predicting Thermoelectric Transport Properties from Composition with Attention-based Deep Learning
    Luis M Antunes, Keith Tobias Butler, and Ricardo Grau-Crespo
    Machine Learning: Science and Technology 2023
  4. Using generative adversarial networks to match experimental and simulated inelastic neutron scattering data
    Andy S Anker, Keith T Butler, Manh Duc Le, and 2 more authors
    Digital Discovery 2023
  5. Crystal Structure Generation with Autoregressive Large Language Modeling
    Luis M Antunes, Keith T Butler, and Ricardo Grau-Crespo
    arXiv preprint arXiv:2307.04340 2023
  6. Co-Substituted BiFeO3: Electronic, Ferroelectric, and Thermodynamic Properties from First Principles
    Shivani Grover, Keith T Butler, Umesh V Waghmare, and 1 more author
    Advanced Theory and Simulations 2023
  7. Element similarity in high-dimensional materials representations
    Anthony Onwuli, Ashish V Hegde, Kevin VT Nguyen, and 2 more authors
    Digital Discovery 2023
  8. A neural network reconstruction approach for obtaining parallax-free X-ray powder diffraction computed tomography data from large samples
    Hongyang Dong, Simon DM Jacques, Keith T Butler, and 5 more authors
    2023

2022

  1. Distributed representations of atoms and materials for machine learning
    Luis M Antunes, Ricardo Grau-Crespo, and Keith T Butler
    npj Computational Materials 2022
  2. Interpretable and explainable machine learning for materials science and chemistry
    Felipe Oviedo, Juan Lavista Ferres, Tonio Buonassisi, and 1 more author
    Accounts of Materials Research 2022
  3. Mixed-anion mixed-cation perovskite (FAPbI 3) 0.875 (MAPbBr 3) 0.125: an ab initio molecular dynamics study
    Eduardo Menéndez-Proupin, Shivani Grover, Ana L Montero-Alejo, and 3 more authors
    Journal of Materials Chemistry A 2022
  4. Breaking the Aristotype: Featurization of Polyhedral Distortions in Perovskite Crystals
    Kazuki Morita, Daniel W Davies, Keith T Butler, and 1 more author
    Chemistry of Materials 2022
  5. Origin of Ferroelectricity in Two Prototypical Hybrid Organic–Inorganic Perovskites
    Kai Li, Zhi-Gang Li, Jun Xu, and 8 more authors
    Journal of the American Chemical Society 2022
  6. Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learning
    Pablo Sánchez-Palencia, Said Hamad, Pablo Palacios, and 2 more authors
    arXiv preprint arXiv:2205.10084 2022
  7. Ultralow work function of the electride Sr 3 CrN 3
    Cuicui Wang, Miaoting Xu, Keith T Butler, and 1 more author
    Physical Chemistry Chemical Physics 2022
  8. Machine learning approaches for accelerating the discovery of thermoelectric materials
    Luis M Antunes, Jose J Plata, Anthony V Powell, and 2 more authors
    2022
  9. Machine Learning in Materials Science
    Keith T Butler, Felipe Oviedo, and Pieremanuele Canepa
    2022
  10. UnlockNN: Uncertainty quantification for neural network models of chemical systems
    Alexander Moriarty, Kazuki Morita, Keith T Butler, and 1 more author
    Journal of Open Source Software 2022
  11. Design of New Ternary Nitrides for Photovoltaic Applications via High-Throughput Calculations
    Pengyan Xue, Dongdong Chu, Congwei Xie, and 2 more authors
    The Journal of Physical Chemistry C 2022
  12. A flexible, scalable generative network for self-supervised tomographic image reconstruction
    Hongyang Dong, Simon DM Jacques, Winfried Kockelmann, and 8 more authors
    chemarXiv preprint 10.26434/chemrxiv-2022-xnlqz 2022

2021

  1. Interpretable, calibrated neural networks for analysis and understanding of inelastic neutron scattering data
    Keith T Butler, Manh Duc Le, Jeyan Thiyagalingam, and 1 more author
    Journal of Physics: Condensed Matter 2021
  2. Linking in situ charge accumulation to electronic structure in doped SrTiO3 reveals design principles for hydrogen-evolving photocatalysts
    Benjamin Moss, Qian Wang, Keith T Butler, and 8 more authors
    Nature Materials 2021
  3. Revealing the potential crystal structures of earth-abundant nontoxic photovoltaic CuBiI4
    Lan Wang, Yijiang Bao, Shichao Wang, and 4 more authors
    Crystal Growth & Design 2021
  4. A deep convolutional neural network for real-time full profile analysis of big powder diffraction data
    Hongyang Dong, Keith T Butler, Dorota Matras, and 8 more authors
    npj Computational Materials 2021
  5. Bandgap engineering in the configurational space of solid solutions via machine learning:(Mg, Zn) O case study
    Scott D Midgley, Said Hamad, Keith T Butler, and 1 more author
    The Journal of Physical Chemistry Letters 2021
  6. Best practices in machine learning for chemistry
    Nongnuch Artrith, Keith T Butler, François-Xavier Coudert, and 4 more authors
    Nature chemistry 2021
  7. Tilt and shift polymorphism in molecular perovskites
    Stefan Burger, Shivani Grover, Keith T Butler, and 3 more authors
    Materials Horizons 2021
  8. Determining the maximum information gain and optimizing experimental design in neutron reflectometry using the Fisher information
    James H Durant, Lucas Wilkins, Keith Butler, and 1 more author
    Journal of Applied Crystallography 2021
  9. Entropy-based active learning of graph neural network surrogate models for materials properties
    Johannes Allotey, Keith T Butler, and Jeyan Thiyagalingam
    The Journal of Chemical Physics 2021
  10. Cycling Rate-Induced Spatially-Resolved Heterogeneities in Commercial Cylindrical Li-Ion Batteries
    Antonis Vamvakeros, Dorota Matras, Thomas E Ashton, and 8 more authors
    Small methods 2021
  11. Revealing the crystal structures and relative dielectric constants of fluorinated silicon oxides
    Pengyan Xue, Junwei Feng, Congwei Xie, and 4 more authors
    Journal of Materials Chemistry C 2021

2020

  1. Machine learning and big scientific data
    Tony Hey, Keith Butler, Sam Jackson, and 1 more author
    Philosophical Transactions of the Royal Society A 2020
  2. Differentiating the role of organic additives to assemble open framework aluminosilicates using INS spectroscopy
    Antony Nearchou, Jeff Armstrong, Keith T Butler, and 2 more authors
    Physical Chemistry Chemical Physics 2020
  3. Understanding the balance of entropy and enthalpy in hydrogen–halide noncovalent bonding
    David Bodesheim, Gregor Kieslich, Mike Johnson, and 1 more author
    The Journal of Physical Chemistry Letters 2020
  4. Modeling the dielectric constants of crystals using machine learning
    Kazuki Morita, Daniel W Davies, Keith T Butler, and 1 more author
    The Journal of Chemical Physics 2020
  5. Understanding dynamic properties of materials using neutron spectroscopy and atomistic simulation
    Jeff Armstrong, Alexander J O’Malley, Matthew R Ryder, and 1 more author
    Journal of Physics Communications 2020
  6. Computers in neutron science
    Jeff Armstrong, Keith T Butler, and Matthew R Ryder
    Journal of Physics Communications 2020
  7. DLSR: a solution to the parallax artefact in X-ray diffraction computed tomography data
    Antonis Vamvakeros, Alan A Coelho, Dorota Matras, and 8 more authors
    Journal of Applied Crystallography 2020

2019

  1. Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching
    Suzanne K Wallace, Keith T Butler, Yoyo Hinuma, and 1 more author
    Journal of Applied Physics 2019
  2. Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications
    Matthew J Wahila, Zachary W Lebens-Higgins, Keith T Butler, and 7 more authors
    APL Materials 2019
  3. Anderson localization in transition metal oxides and its application in neuromorphic circuitry
    Christopher Singh, Keith Butler, and Wei-Cheng Lee
    In APS March Meeting Abstracts 2019
  4. Designing interfaces in energy materials applications with first-principles calculations
    Keith T Butler, Gopalakrishnan Sai Gautam, and Pieremanuele Canepa
    npj Computational Materials 2019
  5. Data-driven discovery of photoactive quaternary oxides using first-principles machine learning
    Daniel W Davies, Keith T Butler, and Aron Walsh
    Chemistry of Materials 2019
  6. Tuning the negative thermal expansion behavior of the metal–organic framework Cu3BTC2 by retrofitting
    Christian Schneider, David Bodesheim, Michael G Ehrenreich, and 5 more authors
    Journal of the American Chemical Society 2019
  7. SMACT: Semiconducting materials by analogy and chemical theory
    Daniel W Davies, Keith T Butler, Adam J Jackson, and 3 more authors
    Journal of Open Source Software 2019
  8. Metal-free perovskites for non linear optical materials
    Thomas W Kasel, Zeyu Deng, Austin M Mroz, and 3 more authors
    Chemical Science 2019
  9. Local Coordination in Metal-Organic Frameworks Probed in the Vibrational and Optical Regime by EELS
    Sean M Collins, Demie M Kepaptsoglou, Keith Butler, and 5 more authors
    Microscopy and Microanalysis 2019
  10. Mutual insight on ferroelectrics and hybrid halide perovskites: a platform for future multifunctional energy conversion
    Richa Pandey, Gaurav Vats, Jae Yun, and 5 more authors
    Advanced Materials 2019
  11. Experimental evidence for vibrational entropy as driving parameter of flexibility in the metal–organic framework ZIF-4 (zn)
    Keith T Butler, Pia Vervoorts, Michael G Ehrenreich, and 3 more authors
    Chemistry of Materials 2019
  12. Designing functional ferroelectric interfaces from first-principles: Dipoles and band bending at oxide heterojunctions
    Rusu Dorin, Lucian Dragos Filip, Lucian Pintilie, and 2 more authors
    New Journal of Physics 2019
  13. Heterostructure engineering of a reverse water gas shift photocatalyst
    Hong Wang, Jia Jia, Lu Wang, and 8 more authors
    Advanced Science 2019
  14. CO2 Photoreduction: Heterostructure Engineering of a Reverse Water Gas Shift Photocatalyst (Adv. Sci. 22/2019)
    Hong Wang, Jia Jia, Lu Wang, and 8 more authors
    Advanced Science 2019
  15. Quick-start guide for first-principles modelling of semiconductor interfaces
    Park Ji-Sang, Jung Young-Kwang, Keith T Butler, and 1 more author
    JPhys Energy 2019

2018

  1. Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure
    Daniel W Davies, Keith T Butler, Jonathan M Skelton, and 3 more authors
    Chemical science 2018
  2. Materials discovery by chemical analogy: role of oxidation states in structure prediction
    Daniel W Davies, Keith T Butler, Olexandr Isayev, and 1 more author
    Faraday Discussions 2018
  3. Band engineering of carbon nitride monolayers by N-type, P-type, and isoelectronic doping for photocatalytic applications
    Meysam Makaremi, Sean Grixti, Keith T Butler, and 2 more authors
    ACS applied materials & interfaces 2018
  4. An Unusual Phase Transition Driven by Vibrational Entropy Changes in a Hybrid Organic–Inorganic Perovskite
    Wenjuan Wei, Wei Li, Keith T Butler, and 6 more authors
    Angewandte Chemie 2018
  5. Machine learning for molecular and materials science
    Keith T Butler, Daniel W Davies, Hugh Cartwright, and 2 more authors
    Nature 2018
  6. Development of a computational method for simple DFT calculation of pore volume and surface area of porous materials
    Christopher Hendon, Keith Butler, and T Crawford
    In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2018
  7. Bismuth chalcohalides as earth-abundant and non-toxic photovoltaics
    Alex Ganose, Keith Butler, Aron Walsh, and 1 more author
    In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2018
  8. Quick-start guide for first-principles modelling of semiconductor interfaces
    Ji-Sang Park, Young-Kwang Jung, Keith T Butler, and 1 more author
    Journal of Physics: Energy 2018
  9. The chemical forces underlying octahedral tilting in halide perovskites
    Keith T Butler
    Journal of Materials Chemistry C 2018
  10. Hydrogen bonding versus entropy: revealing the underlying thermodynamics of the hybrid organic–inorganic perovskite [CH3NH3] PbBr3
    Gregor Kieslich, Jonathan Michael Skelton, Jeff Armstrong, and 5 more authors
    Chemistry of Materials 2018
  11. Computational Design of Photovoltaic Materials
    Keith T Butler, Daniel W Davies, and Aron Walsh
    2018
  12. Subwavelength spatially resolved coordination chemistry of metal–organic framework glass blends
    Sean M Collins, Demie M Kepaptsoglou, Keith T Butler, and 4 more authors
    Journal of the American Chemical Society 2018

2017

  1. Theory of ionization potentials of nonmetallic solids
    Yu Kumagai, Keith T Butler, Aron Walsh, and 1 more author
    Physical Review B 2017
  2. Chemical bonding at the metal–organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO 2
    Jessica K Bristow, Keith T Butler, Katrine L Svane, and 2 more authors
    Journal of Materials Chemistry A 2017
  3. Electroactive nanoporous metal oxides and chalcogenides by chemical design
    Christopher H Hendon, Keith T Butler, Alex M Ganose, and 4 more authors
    Chemistry of materials 2017
  4. Atomistic simulations of methylammonium lead halide layers on pbtio3 (001) surfaces
    Neculai Plugaru, George Alexandru Nemnes, Lucian Filip, and 4 more authors
    The Journal of Physical Chemistry C 2017
  5. Pt surface segregation in L10-FePt nano-grains
    H Sepehri-Amin, H Iwama, G Hrkac, and 3 more authors
    Scripta Materialia 2017
  6. Designing porous electronic thin-film devices: band offsets and heteroepitaxy
    Keith T Butler, Christopher H Hendon, and Aron Walsh
    Faraday Discussions 2017
  7. Heterogeneous catalytic hydrogenation of CO 2 by metal oxides: defect engineering–perfecting imperfection
    Jia Jia, Chenxi Qian, Yuchan Dong, and 6 more authors
    Chemical Society Reviews 2017
  8. Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworks
    Keith T Butler, Stephen D Worrall, Christopher D Molloy, and 4 more authors
    Journal of Materials Chemistry C 2017
  9. MOFs modeling and theory: general discussion
    Matthew Addicoat, Keith Butler, Omar Farha, and 8 more authors
    Faraday Discussions 2017
  10. Electronic, magnetic and photophysical properties of MOFs and COFs: general discussion
    Tanmay Banerjee, Thomas Bennett, Keith Butler, and 8 more authors
    Faraday Discussions 2017
  11. Halide perovskite heteroepitaxy: bond formation and carrier confinement at the PbS–CsPbBr3 interface
    Young-Kwang Jung, Keith T Butler, and Aron Walsh
    The Journal of Physical Chemistry C 2017
  12. How strong is the hydrogen bond in hybrid perovskites?
    Katrine L Svane, Alexander C Forse, Clare P Grey, and 4 more authors
    The journal of physical chemistry letters 2017

2016

  1. Role of amine–cavity interactions in determining the structure and mechanical properties of the ferroelectric hybrid perovskite [NH3NH2] Zn (HCOO) 3
    Gregor Kieslich, Alexander C Forse, Shijing Sun, and 7 more authors
    Chemistry of Materials 2016
  2. Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites
    Keith T Butler, Yu Kumagai, Fumiyasu Oba, and 1 more author
    Journal of Materials Chemistry C 2016
  3. Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials
    Alex M Ganose, Keith T Butler, Aron Walsh, and 1 more author
    Journal of Materials Chemistry A 2016
  4. Hole conduction pathways in transparent amorphous tin oxides
    Matthew Wahila, Zachary Lebens-Higgins, Nicholas Quackenbush, and 5 more authors
    In APS March Meeting Abstracts 2016
  5. Simple Rules for Solid-state Design: From Bulk to Interface
    Keith Butler, Aron Walsh, Adam Jackson, and 5 more authors
    In APS March Meeting Abstracts 2016
  6. Interplay of orbital and relativistic effects in bismuth oxyhalides: BiOF, BiOCl, BiOBr, and BiOI
    Alex M Ganose, Madeleine Cuff, Keith T Butler, and 2 more authors
    Chemistry of materials 2016
  7. Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells
    Keith T Butler, Scott McKechnie, Pooya Azarhoosh, and 3 more authors
    Applied Physics Letters 2016
  8. Computational materials design of crystalline solids
    Keith T Butler, Jarvist M Frost, Jonathan M Skelton, and 2 more authors
    Chemical Society Reviews 2016
  9. Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions
    Clovis Caetano, Keith T Butler, and Aron Walsh
    Physical Review B 2016
  10. The effect of bean origin and temperature on grinding roasted coffee
    Erol Uman, Maxwell Colonna-Dashwood, Lesley Colonna-Dashwood, and 8 more authors
    Scientific reports 2016
  11. Lone-pair stabilization in transparent amorphous tin oxides: a potential route to p-type conduction pathways
    Matthew J Wahila, Keith T Butler, Zachary W Lebens-Higgins, and 8 more authors
    Chemistry of Materials 2016
  12. Organised chaos: entropy in hybrid inorganic–organic systems and other materials
    Keith T Butler, Aron Walsh, Anthony K Cheetham, and 1 more author
    Chemical Science 2016
  13. Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materials
    Keith T Butler, Katrine Svane, Gregor Kieslich, and 2 more authors
    Physical Review B 2016
  14. Computational screening of all stoichiometric inorganic materials
    Daniel W Davies, Keith T Butler, Adam J Jackson, and 4 more authors
    Chem 2016
  15. Realistic surface descriptions of heterometallic interfaces: the case of TiWC coated in noble metals
    Christopher H Hendon, Sean T Hunt, Maria Milina, and 3 more authors
    The Journal of Physical Chemistry Letters 2016
  16. Ultrafast carrier dynamics in BiVO 4 thin film photoanode material: interplay between free carriers, trapped carriers and low-frequency lattice vibrations
    KT Butler, BJ Dringoli, L Zhou, and 3 more authors
    Journal of Materials Chemistry A 2016
  17. Chemical principles for electroactive metal–organic frameworks
    Aron Walsh, Keith T Butler, and Christopher H Hendon
    MRS Bulletin 2016
  18. Ultrafast carrier dynamics in BiVO 4: Interplay between free carriers, trapped carriers and low-frequency lattice vibrations
    Benjamin J Dringoli, Keith T Butler, Lite Zhou, and 4 more authors
    In 2016 41st International Conference on Infrared, Millimeter, and Terahertz waves (IRMMW-THz) 2016
  19. Magnetic coupling in a hybrid Mn (II) acetylene dicarboxylate
    Christopher H Hendon, Fabienne Pradaux-Caggiano, Lauren E Hatcher, and 6 more authors
    Physical Chemistry Chemical Physics 2016