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RESEARCH PAPER · Energy & Environmental Science · 2021

Towards autonomous high-throughput multiscale modelling of battery interfaces

Zeyu Deng, Vipin Kumar, Felix T. Bölle, Fernando Caro, Alejandro A. Franco, Ivano E. Castelli, Pieremanuele Canepa, Zhi Wei Seh

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

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Towards autonomous high-throughput multiscale modelling of battery interfacesOriginalTheory-guided experimental design in battery materials research156Accelerated Autonomous Workflow For Antiperovskite-based Solid State Electrolytes1Battery Materials Discovery and Smart Grid Management using Machine Learning8Into the Unknown: How Computation Can Help Explore Uncharted Material Space65Probing the Mechanically Stable Solid Electrolyte Interphase and the Implications in Design Strategies82Pushing Forward Simulation Techniques of Ion Transport in Ion Conductors for Energy Materials11High-rate performance of binder-free LiFePO4 cathode prepared by using various types of conductive carbons6Poly(ether imide) Porous Membrane Developed by a Scalable Method for High-Performance Lithium–Sulfur Batteries: Combined Theoretical and Experimental Study39Artificial intelligence and machine learning in energy storage and conversion14Machine learning-inspired battery material innovation49Synergizing ontologies and graph databases for highly flexible materials-to-device workflow representations7High-throughput Li plating quantification for fast-charging battery design112Accelerated Workflow for Antiperovskite‐based Solid State Electrolytes14kMCpy: A python package to simulate transport properties in solids with kinetic Monte Carlo12Modeling the 4D discharge of lithium-ion batteries with a multiscale time-dependent deep learning framework28All-Solid-State Lithium Cathode/Electrolyte Interfacial Resistance: From Space-Charge Layer Model to Characterization and Simulation21A systematic study on the metallophilicity of ordered five-atomic-layer MXenes using high-throughput automated workflow and machine learning7Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes80DEST: A Simplified Model and Automated Tool for Loss of Lithium Inventory and Loss of Active Material Estimation in Li‐ion Batteries**6Decouple charge transfer reactions in the Li-ion battery25Solid-state inorganic electrolytes for next generation potassium batteries29Web-BO: towards increased accessibility of Bayesian optimisation (BO) for chemistry6Mg-Rich LAPONITE® interface protective layer enables reversible, corrosion-resistant anodes for high-performance magnesium metal batteries8Grid Peak Shaving and Energy Efficiency Improvement: Advances in Gravity Energy Storage Technology and Research on Its Efficient Application17Utilizing Machine Learning to Advance Battery Materials Design: Challenges and Prospects50The Necessity of Dynamic Workflow Managers for Advancing Self‐Driving Labs and Optimizers6Synergy-electrode based on micron-sized LiNi0.5Mn0.3Co0.2O2/LiFePO4 particles with bimodal size distribution2Path to Machine Learning-Driven Autonomous Systems for Solid-State Electrolyte Batteries: Design, Fabrication, and Lifetime Prediction12Towards artificial intelligence-enabled autonomous battery prognostics and management11Locking of dendrites in potassium metal batteries: A potassiophilic 3D host discovered with machine learning screening2AI‐Driven Big Data Frameworks for Electrode–Electrolyte Interphases in Batteries27Polymer-Functionalized Nanocatalysts: Engineering Interfaces and Microenvironments for Enhanced Catalysis5AI‐Organized Multiscale Battery Modeling: Linking Structure and Property from Quantum to Device Scales0

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  1. Theory-guided experimental design in battery materials research

    Science Advances · 2022-05-11

    Alex Yong Sheng Eng, Chhail Bihari Soni, Yanwei Lum, Edwin Khoo, Zhenpeng Yao, S. K. Vineeth, Vipin Kumar, Jun Biao Lu, Christopher S. Johnson, Christopher Wolverton, Zhi Wei Seh

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  2. Accelerated Autonomous Workflow For Antiperovskite-based Solid State Electrolytes

    Research Square · 2022-06-24

    Ivano E. Castelli, Benjamin Heckscher Sjølin, Peter Stanley Jørgensen, Andrea Fedrigucci, Arghya Bhowmik, Tejs Vegge

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  3. Battery Materials Discovery and Smart Grid Management using Machine Learning

    Batteries & Supercaps · 2022-08-29

    Andrew Jun Yao Wong, Xin Zhou, Yanwei Lum, Zhenpeng Yao, Yang Choo Chua, Yonggang Wen, Zhi Wei Seh

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  4. Into the Unknown: How Computation Can Help Explore Uncharted Material Space

    Journal of the American Chemical Society · 2022-10-07

    Austin M. Mroz, Víctor Posligua, Andrew Tarzia, Emma Helen Wolpert, Kim E. Jelfs

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  5. Probing the Mechanically Stable Solid Electrolyte Interphase and the Implications in Design Strategies

    Advanced Materials · 2022-10-25

    Yao Gao, Biao Zhang

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  6. Pushing Forward Simulation Techniques of Ion Transport in Ion Conductors for Energy Materials

    ACS Materials Au · 2022-10-28

    Pieremanuele Canepa

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  7. High-rate performance of binder-free LiFePO4 cathode prepared by using various types of conductive carbons

    Journal of Electroanalytical Chemistry · 2022-11-08

    Tingyun Wei, Junkai Tong, Feng Gao, Jingzheng Weng, Qingsong Tong

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  8. Poly(ether imide) Porous Membrane Developed by a Scalable Method for High-Performance Lithium–Sulfur Batteries: Combined Theoretical and Experimental Study

    ACS Applied Materials & Interfaces · 2022-11-17

    Waseem Raza, Arshad Hussain, Andleeb Mehmood, Yonggui Deng, Muhammad Asim Mushtaq, Jie Zhao, Kai Zong, Geng Luo, Lashari Najeeb Ur Rehman, Jun Jie Shen, Dongqing Liu, Xingke Cai

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  9. Artificial intelligence and machine learning in energy storage and conversion

    Energy Advances · 2023-01-01

    Zhi Wei Seh, Kui Jiao, Ivano E. Castelli

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  10. Machine learning-inspired battery material innovation

    Energy Advances · 2023-01-01

    Man‐Fai Ng, Yongming Sun, Zhi Wei Seh

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  11. Synergizing ontologies and graph databases for highly flexible materials-to-device workflow representations

    Journal of Materials Informatics · 2023-01-01

    Max Dreger, Kourosh Malek, Mohammed J. Eslamibidgoli, Michael Hermann Eikerling

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  12. High-throughput Li plating quantification for fast-charging battery design

    Nature Energy · 2023-02-02

    Zachary M. Konz, Brendan M. Wirtz, Ankit Verma, Tzu‐Yang Huang, Helen K. Bergstrom, Matthew J. Crafton, David Emory Brown, Eric J. McShane, Andrew M. Colclasure, Bryan D. McCloskey

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  13. Accelerated Workflow for Antiperovskite‐based Solid State Electrolytes

    Batteries & Supercaps · 2023-03-30

    Benjamin Heckscher Sjølin, Peter Bjørn Jørgensen, Andrea Fedrigucci, Tejs Vegge, Arghya Bhowmik, Ivano E. Castelli

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  14. kMCpy: A python package to simulate transport properties in solids with kinetic Monte Carlo

    Computational Materials Science · 2023-08-05

    Zeyu Deng, Tara Prasad Mishra, Weihang Xie, Daanyal Ahmed Saeed, Gopalakrishnan Sai Gautam, Pieremanuele Canepa

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  15. Modeling the 4D discharge of lithium-ion batteries with a multiscale time-dependent deep learning framework

    Energy storage materials · 2023-08-17

    Agnese Marcato, Javier E. Santos, Chaoyue Liu, Gianluca Boccardo, Daniele Luca Marchisio, Alejandro A. Franco

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  16. All-Solid-State Lithium Cathode/Electrolyte Interfacial Resistance: From Space-Charge Layer Model to Characterization and Simulation

    Acta Physico-Chimica Sinica · 2023-09-08

    Da Wang, Xiaobin Yin, Jian‐Fang Wu, Yaqiao Luo, Siqi Shi

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  17. A systematic study on the metallophilicity of ordered five-atomic-layer MXenes using high-throughput automated workflow and machine learning

    Energy storage materials · 2023-10-27

    Xiang Feng, Ruilin Dong, Yuanjian Li, Xiaopeng Liu, Chao Hsun Lin, Tianshuai Wang, Zhi Wei Seh, Qianfan Zhang

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  18. Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes

    Advanced Energy Materials · 2024-01-17

    Weihang Xie, Zeyu Deng, Zhengyu Liu, Theodosios Famprikis, Keith T. Butler, Pieremanuele Canepa

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  19. DEST: A Simplified Model and Automated Tool for Loss of Lithium Inventory and Loss of Active Material Estimation in Li‐ion Batteries**

    ChemElectroChem · 2024-01-31

    Francisco Javier Méndez Corbacho, David Nieto‐Castro, Iñaki Moreno‐Artabe, Diego del Olmo, Giorgio Baraldi, Elixabete Ayerbe

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  20. Decouple charge transfer reactions in the Li-ion battery

    Journal of Energy Chemistry · 2024-02-16

    Yuxuan Bai, Qiu‐An Huang, Kai Wu, Jiujun Zhang

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  21. Solid-state inorganic electrolytes for next generation potassium batteries

    Communications Materials · 2024-07-20

    Jonas Grill, Simon Krarup Steensen, Diana Lucia Quintero-Castro, Ivano E. Castelli, Jelena Popović

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  22. Web-BO: towards increased accessibility of Bayesian optimisation (BO) for chemistry

    Faraday Discussions · 2024-07-30

    Austin M. Mroz, Piotr N. Toka, Ehecatl Antonio del Rio‐Chanona, Kim E. Jelfs

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  23. Mg-Rich LAPONITE® interface protective layer enables reversible, corrosion-resistant anodes for high-performance magnesium metal batteries

    Inorganic Chemistry Frontiers · 2025-01-01

    Jingxuan Bi, Xiaomei Huo, Zhenkai Zhou, Junhui Li, Ke Wang, Zhuzhu Du, Wei Ai

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  24. Grid Peak Shaving and Energy Efficiency Improvement: Advances in Gravity Energy Storage Technology and Research on Its Efficient Application

    Energies · 2025-02-19

    Shaojun Wang, Hao Xiao, Zhaoquan Zhao, Dezhao Li, Dong Hu, Qi Hu, Chen Shen, Xingyu Zhang, Jiahao Hu, Cheng Chi, Xin Min Cheng, Wei Zhang, Erjun Bu, Chenxu Zhao, An Wang, Lu Wang

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  25. Utilizing Machine Learning to Advance Battery Materials Design: Challenges and Prospects

    Chemistry of Materials · 2025-02-28

    Souvik Manna, Poulami Paul, Surya Sekhar Manna, Sandeep Das, Biswarup Pathak

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  26. The Necessity of Dynamic Workflow Managers for Advancing Self‐Driving Labs and Optimizers

    Advanced Intelligent Discovery · 2025-07-09

    Simon Krarup Steensen, Patrick W. V. Butler, Jesper R. Pedersen, Nis Fisker‐Bødker, Tejs Vegge, Jin Hyun Chang, Ivano E. Castelli

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  27. Synergy-electrode based on micron-sized LiNi0.5Mn0.3Co0.2O2/LiFePO4 particles with bimodal size distribution

    Solid State Ionics · 2025-08-22

    Öncü Akyildiz, Ezgi Yılmaz

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  28. Path to Machine Learning-Driven Autonomous Systems for Solid-State Electrolyte Batteries: Design, Fabrication, and Lifetime Prediction

    ACS Applied Energy Materials · 2025-10-09

    Sung Eun Jerng

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  29. Towards artificial intelligence-enabled autonomous battery prognostics and management

    Journal of Energy Chemistry · 2025-10-15

    Dapai Shi, Misheng Cai, Yunhong Che, Lili Xie, Jingyuan Zhao

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  30. Locking of dendrites in potassium metal batteries: A potassiophilic 3D host discovered with machine learning screening

    Chemical Engineering Journal · 2025-10-22

    Jimin Park, Min‐Gi Jeong, Muhammad Hilmy Alfaruqi, Muhamad Kurniawan, Shizhao Xiong, Shivam Kansara, Hyerim Kim, Hyeona Park, Jaekook Kim, Chan-Woo Lee, Hun‐Gi Jung, Jang‐Yeon Hwang

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  31. AI‐Driven Big Data Frameworks for Electrode–Electrolyte Interphases in Batteries

    Advanced Materials · 2026-01-10

    Abdullah Bin Faheem, Zengyu Han, Dongshuang Wu, Haobo Li

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  32. Polymer-Functionalized Nanocatalysts: Engineering Interfaces and Microenvironments for Enhanced Catalysis

    Polymers · 2026-02-12

    Zhiyi Sun, Shuo Wang, Xuemin Hu

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  33. AI‐Organized Multiscale Battery Modeling: Linking Structure and Property from Quantum to Device Scales

    Small Structures · 2026-06-01

    Shoutong Jin, Z WANG, Mengke Li, Zeyu Deng

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