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RESEARCH PAPER · Frontiers of Environmental Science & Engineering · 2023

A large-scale screening of metal-organic frameworks for iodine capture combining molecular simulation and machine learning

Min Cheng, Zhiyuan Zhang, Shihui Wang, Kexin Bi, Kong‐Qiu Hu, Zhongde Dai, Yiyang Dai, Chong Liu, Li Zhou, Xu Ji, Wei‐Qun Shi

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42 direct citing works

A large-scale screening of metal-organic frameworks for iodine capture combining molecular simulation and machine learningOriginalCombining automated machine learning and molecular simulation to advance the discovery of COF-based membranes for acid gas separation2Porous β-cyclodextrin polymer microspheres for iodine adsorption from aqueous solution5Combining Interpretable Machine Learning and Molecular Simulation to Advance the Discovery of COF-Based Membranes for Acid Gas Separation21Product selectivity and reaction pathways for H2S catalytic oxidation over Fe- and Al-modified catalyst2Exploring the potential of magnesium clusters as effective adsorbents for gaseous radioactive iodine in nuclear energy applications2A Robust Zn-Hydroxamate Metal–Organic Framework Constructed from an Unsymmetrical Ligand for Iodine Capture6Rise of Metal–Organic Frameworks: From Synthesis to E-Skin and Artificial Intelligence34Virtual Database Construction and Machine-Learning-Assisted High-Throughput Evaluation of Amorphous Porous Carbon Materials as Iodine Sorbents5Ionic self-assembled single-crystal for highly efficient capture of iodine8Machine learning-based discovery of metal-organic frameworks for effective iodine capture in nuclear waste management1Advancing magnetic chitosan-based materials for sustainable heavy metal removal from water: Synthesis, regeneration, and future perspectives23Two Birds, One Stone: Smart MOF Nanozymes for Dual Catalysis and Theranostics48Capillary-immobilized Ag@UiO-66-NH₂ nanocomposite sensor for ultrasensitive mercury (II) detection3High-throughput screening and experimental validation of hierarchical porous metal-organic frameworks for efficient iodine capture0Synergistic effect of nitrogen, oxygen, and sulfur in quaternary phosphonium ionic organic single crystals for high-performance iodine capture0Interpretable machine learning for uranium extraction: Distribution ratio prediction and large-scale ligand screening0

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16 direct citing papers saved.

  1. Combining automated machine learning and molecular simulation to advance the discovery of COF-based membranes for acid gas separation

    Computer-aided chemical engineering/Computer aided chemical engineering · 2024-01-01

    Bingru Xin, Minggao Feng, Min Cheng, Zhongde Dai, Zhongde Dai, Li Zhou, Yiyang Dai, Xu Ji

    Read original paper ↗ ·

  2. Porous β-cyclodextrin polymer microspheres for iodine adsorption from aqueous solution

    Journal of Materials Science · 2024-02-01

    Jia-Xin Wang, Hao-Ran Shu, Kun Guo, Xiao-Ling Wang, Sheng Zhang

    Read original paper ↗ ·

  3. Combining Interpretable Machine Learning and Molecular Simulation to Advance the Discovery of COF-Based Membranes for Acid Gas Separation

    Industrial & Engineering Chemistry Research · 2024-04-24

    Bingru Xin, Minggao Feng, Min Cheng, Zhongde Dai, Shiyang Ye, Li Zhou, Yiyang Dai, Xu Ji

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  4. Product selectivity and reaction pathways for H2S catalytic oxidation over Fe- and Al-modified catalyst

    Molecular Catalysis · 2024-05-25

    Lina Sun, Ping Ning, Jie Yang, Xin Song, Kai Li

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  5. Exploring the potential of magnesium clusters as effective adsorbents for gaseous radioactive iodine in nuclear energy applications

    Structural Chemistry · 2024-06-27

    Na Wang, Jie Zhou, Xiangjun Kuang, Jianqi Qi, Jun Zhou, Shijie Wang, Tingting Song, Peng Sun

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  6. A Robust Zn-Hydroxamate Metal–Organic Framework Constructed from an Unsymmetrical Ligand for Iodine Capture

    Symmetry · 2024-08-15

    Ting Song, Yinning Zhu, Zhehao Li, Zhewei Mei, Zhen‐Wu Shao, Chong Liu

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  7. Rise of Metal–Organic Frameworks: From Synthesis to E-Skin and Artificial Intelligence

    ACS Applied Materials & Interfaces · 2024-08-23

    Qi‐Jun Sun, Wentao Guo, Shuzheng Liu, Xin‐Gui Tang, Vellaisamy A. L. Roy, Xin-Hua Zhao

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  8. Virtual Database Construction and Machine-Learning-Assisted High-Throughput Evaluation of Amorphous Porous Carbon Materials as Iodine Sorbents

    ACS Applied Materials & Interfaces · 2025-03-03

    Yuqing Qiu, Zhiyuan Zhang, Zhen‐Wu Shao, Yue Dong, Chaozhi Xiong, Li Xiong, Dongsheng Yang, Yulong Que, Shiyi Jiang, Chong Liu

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  9. Ionic self-assembled single-crystal for highly efficient capture of iodine

    Separation and Purification Technology · 2025-03-12

    Wei Xu, Chenxi Gao, Yunyun Zhang, Mingxia Sun, Hongdeng Qiu, Jia Chen

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  10. Machine learning-based discovery of metal-organic frameworks for effective iodine capture in nuclear waste management

    Chinese Journal of Chemical Physics · 2025-04-21

    Wencheng Yao, Yang Liu, Hongfei Sun, Lin Shen, Tao Wen, Yuejie Ai

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  11. Advancing magnetic chitosan-based materials for sustainable heavy metal removal from water: Synthesis, regeneration, and future perspectives

    Separation and Purification Technology · 2025-07-02

    Zhenting Zhu, Xinbai Jin, Yu Zhou, Yu Zhou, Md Faysal Hossain, Xubiao Luo, Yanbo Zhou, Yanbo Zhou

    Read original paper ↗ ·

  12. Two Birds, One Stone: Smart MOF Nanozymes for Dual Catalysis and Theranostics

    Small · 2025-10-30

    Mohammed Ali Dheyab, Wesam Abdullah, Azlan Bin Abdul Aziz, Nik Noor Ashikin Nik Ab Razak, Nursakinah Suardi, Saleh T. Alanezi, Mahmood Subhi Jameel, Farhank Saber Braim, Firas Fohely, Pegah Moradi Khaniabadi, Nazila Oladzadabbasabadi, Mehran Ghasemlou

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  13. Capillary-immobilized Ag@UiO-66-NH₂ nanocomposite sensor for ultrasensitive mercury (II) detection

    Microchemical Journal · 2025-12-22

    Zongmian Zhang, Aiping Yang, Feiyan Wang, Qinghong Kong, He Gao

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  14. High-throughput screening and experimental validation of hierarchical porous metal-organic frameworks for efficient iodine capture

    Separation and Purification Technology · 2026-05-09

    Li Peng, Mingze Ni, Jinpen Zhang, Xuquan Liu, Sibin Liu, Pengfei Yang, Chongxiong Duan, Ting Chen, Guirong Shi, Kezhen Qi

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  15. Synergistic effect of nitrogen, oxygen, and sulfur in quaternary phosphonium ionic organic single crystals for high-performance iodine capture

    Green Energy & Environment · 2026-09-01

    Mingxia Sun, Yunyun Zhang, Jing He, Huifeng Liu, Hongdeng Qiu, Jia Chen

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  16. Interpretable machine learning for uranium extraction: Distribution ratio prediction and large-scale ligand screening

    Separation and Purification Technology · 2026-09-29

    Yu Su, Yihuang Wu, Zhiyuan Zhang, Sheng Fang, Chong Liu, Zhongde Dai, Wentao Wang, Yan Taihong

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