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RESEARCH PAPER · Cell Reports Physical Science · 2024

Data-driven physics-informed descriptors of cation ordering in multicomponent perovskite oxides

Jiayu Peng, James R. Jr. Damewood, Rafael Gómez‐Bombarelli

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17 direct citing papers in this saved network. Explore the next layer with second-order citations.

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Data-driven physics-informed descriptors of cation ordering in multicomponent perovskite oxidesOriginalTowards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning37Global Optimization of Cation Ordering in Perovskites by Recommendation-Based Basin-Hopping7Learning descriptors to predict organic structure-directing agent applicability in zeolite synthesis5In Situ Fluorescence Imaging of Oxygen Evolution on Epitaxial Perovskite Films with Composition Gradients5Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials17Recent advances in high-entropy ceramics: Design principles, structural characteristics, and emerging properties39Accelerating and Enhancing Thermodynamic Simulations of Electrochemical Interfaces16Toward data-driven predictive modeling of electrocatalyst stability and surface reconstruction24Unveiling and boosting the catalytic activity of LaBO3 (B= Mn, Fe, Co, Ni) perovskites: d-p band center distance as a descriptor11Surface ferroelectric phase transition triggered by s − p orbital interaction in two-dimensional monolayer perovskites2Enabling knowledge discovery from data0Entropy in materials design: modelling entropic stabilisation of crystalline materials1Structural and cation-ordering control of electronic and multiferroic properties in Ni-doped PbTiO 3 : a first-principles study using PBE and HSE12s functionals0Accelerating Catalyst Materials Discovery With Large Artificial Intelligence Models30Accelerating Catalyst Materials Discovery With Large Artificial Intelligence Models2Fe-containing high-entropy oxides: An advanced material system for lithium-ion battery anodes23D architected carbon-based electromagnetic wave absorbers: A perspective on design and manufacturing strategies0

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17 direct citing papers saved.

  1. Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning

    npj Computational Materials · 2024-04-22

    Jaclyn R. Lunger, Jessica Karaguesian, Hoje Chun, Jiayu Peng, Yitong Tseo, Chung Hsuan Shan, Byungchan Han, Yang Shao‐Horn, Rafael Gómez‐Bombarelli

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  2. Global Optimization of Cation Ordering in Perovskites by Recommendation-Based Basin-Hopping

    Journal of Chemical Theory and Computation · 2024-08-01

    Yuxuan Zhang, Zhenjie Li, Zhongkang Han, Runhai Ouyang

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  3. Learning descriptors to predict organic structure-directing agent applicability in zeolite synthesis

    Microporous and Mesoporous Materials · 2025-01-01

    Alexander J. Hoffman, Mingrou Xie, Rafael Gómez‐Bombarelli

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  4. In Situ Fluorescence Imaging of Oxygen Evolution on Epitaxial Perovskite Films with Composition Gradients

    ACS Catalysis · 2025-05-09

    Daniel J. Zheng, Haldrian Iriawan, Rohit Kumar Pant, C. John Eom, Hongbin Xu, Jiayu Peng, Cat Arase, Ichiro Takeuchi, Yuriy Román‐Leshkov, Yang Shao‐Horn

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  5. Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials

    Nature Communications · 2025-05-10

    Juno Nam, Jiayu Peng, Rafael Gómez‐Bombarelli

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  6. Recent advances in high-entropy ceramics: Design principles, structural characteristics, and emerging properties

    Extreme Materials · 2025-05-22

    Yiran Li, Donghui Pan, Jiehui Cao, Wenhui Fang, Yiwang Bao, Bin Liu

    Read original paper ↗ ·

  7. Accelerating and Enhancing Thermodynamic Simulations of Electrochemical Interfaces

    ACS Central Science · 2025-07-21

    Xiaochen Du, Mengren Bill Liu, Jiayu Peng, Hoje Chun, Alexander J. Hoffman, Bilge Yildiz, Lin Li, Martin Z. Bazant, Rafael Gómez‐Bombarelli

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  8. Toward data-driven predictive modeling of electrocatalyst stability and surface reconstruction

    The Journal of Chemical Physics · 2025-07-28

    Jiayu Peng

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  9. Unveiling and boosting the catalytic activity of LaBO3 (B= Mn, Fe, Co, Ni) perovskites: d-p band center distance as a descriptor

    Applied Catalysis B: Environmental · 2025-08-19

    Zhen Qian, Runlong Hao, Jinxing Mi, Aidong Liu, Jiaying Xing, Feng Liu, Jianjun Chen, Junhua Li

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  10. Surface ferroelectric phase transition triggered by s − p orbital interaction in two-dimensional monolayer perovskites

    Physical review. B./Physical review. B · 2025-09-17

    Chao Yang, Tingkai Yang, Youjun Zhang, Jiawang Hong, Yan Bi

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  11. Enabling knowledge discovery from data

    Elsevier eBooks · 2026-01-01

    Krishna Rajan

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  12. Entropy in materials design: modelling entropic stabilisation of crystalline materials

    CrystEngComm · 2026-01-01

    Kasper Tolborg

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  13. Structural and cation-ordering control of electronic and multiferroic properties in Ni-doped PbTiO 3 : a first-principles study using PBE and HSE12s functionals

    Physica Scripta · 2026-02-10

    M. Naveed-Ul-Haq, Amna Zafar, Mariyam Bibi

    Read original paper ↗ ·

  14. Accelerating Catalyst Materials Discovery With Large Artificial Intelligence Models

    Angewandte Chemie International Edition · 2026-02-17

    Di Zhang, Yuanzheng Chen, Chuanyu Liu, Y. H. Liu, Hongliang Xin, Jiayu Peng, Pengfei Ou, H. C. Li

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  15. Accelerating Catalyst Materials Discovery With Large Artificial Intelligence Models

    Angewandte Chemie · 2026-02-24

    Di Zhang, Yuanzheng Chen, Chuanyu Liu, Yan Liu, Hongliang Xin, Jiayu Peng, Pengfei Ou, H. C. Li

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  16. Fe-containing high-entropy oxides: An advanced material system for lithium-ion battery anodes

    International Journal of Minerals Metallurgy and Materials · 2026-05-01

    Zi‐Yu Dong, Nuo Xu, Jiayi Ma, Pengfei Wang, Yuhang Zhang, Liyan Tian, Lina Zhao, Xuecheng Chen, Fanian Shi

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  17. 3D architected carbon-based electromagnetic wave absorbers: A perspective on design and manufacturing strategies

    Carbon · 2026-09-20

    Dowon Noh, Hwanju Lim, Beomjun Choi, Dahyun Daniel Lim, Wonjoon Choi

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