Machine learning for molecular and materials science von Butler, Keith T., Davies, Daniel W., Cartwright, Hugh, Isayev, Olexandr, Walsh, Aron

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Ferroelectric materials for solar energy conversion: photoferroics revisited von Butler, Keith T, Frost, Jarvist M, Walsh, Aron

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Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells von Frost, Jarvist M, Butler, Keith T, Brivio, Federico, Hendon, Christopher H, van Schilfgaarde, Mark, Walsh, Aron

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Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI von Ganose, Alex M, Cuff, Madeleine, Butler, Keith T, Walsh, Aron, Scanlon, David O

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Electronic Chemical Potentials of Porous Metal–Organic Frameworks von Butler, Keith T, Hendon, Christopher H, Walsh, Aron

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Best practices in machine learning for chemistry von Artrith, Nongnuch, Butler, Keith T., Coudert, François-Xavier, Han, Seungwu, Isayev, Olexandr, Jain, Anubhav, Walsh, Aron

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Prediction of Electron Energies in Metal Oxides von Walsh, Aron, Butler, Keith T

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Heterogeneous catalytic hydrogenation of CO2 by metal oxides: defect engineering - perfecting imperfection von Jia, Jia, Qian, Chenxi, Dong, Yuchan, Li, Young Feng, Wang, Hong, Ghoussoub, Mireille, Butler, Keith T, Walsh, Aron, Ozin, Geoffrey A

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Machine learning and big scientific data von Hey, Tony, Butler, Keith, Jackson, Sam, Thiyagalingam, Jeyarajan

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How Strong Is the Hydrogen Bond in Hybrid Perovskites? von Svane, Katrine L, Forse, Alexander C, Grey, Clare P, Kieslich, Gregor, Cheetham, Anthony K, Walsh, Aron, Butler, Keith T

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Band Engineering of Carbon Nitride Monolayers by N‑Type, P‑Type, and Isoelectronic Doping for Photocatalytic Applications von Makaremi, Meysam, Grixti, Sean, Butler, Keith T, Ozin, Geoffrey A, Singh, Chandra Veer

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Computational materials design of crystalline solids von Butler, Keith T, Frost, Jarvist M, Skelton, Jonathan M, Svane, Katrine L, Walsh, Aron

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Modeling the dielectric constants of crystals using machine learning von Morita, Kazuki, Davies, Daniel W., Butler, Keith T., Walsh, Aron

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Data-Driven Discovery of Photoactive Quaternary Oxides Using First-Principles Machine Learning von Davies, Daniel W, Butler, Keith T, Walsh, Aron

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Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes von Xie, Weihang, Deng, Zeyu, Liu, Zhengyu, Famprikis, Theodosios, Butler, Keith T., Canepa, Pieremanuele

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The chemical forces underlying octahedral tilting in halide perovskites von Butler, Keith T

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Crystal structure generation with autoregressive large language modeling von Antunes, Luis M., Butler, Keith T., Grau-Crespo, Ricardo

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Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials von Ganose, Alex M, Butler, Keith T, Walsh, Aron, Scanlon, David O

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Entropy-based active learning of graph neural network surrogate models for materials properties von Allotey, Johannes, Butler, Keith T., Thiyagalingam, Jeyan

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Breaking the Aristotype: Featurization of Polyhedral Distortions in Perovskite Crystals von Morita, Kazuki, Davies, Daniel W, Butler, Keith T, Walsh, Aron

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