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RESEARCH PAPER · RSC Advances · 2020

Bandgaps of noble and transition metal/ZIF-8 electro/catalysts: a computational study

Alireza Baghban, Sajjad Habibzadeh, Farzin Zokaee Ashtiani

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Bandgaps of noble and transition metal/ZIF-8 electro/catalysts: a computational studyOriginalInsights into the estimation of capacitance for carbon-based supercapacitors58Adsorption behaviors of SF6 decomposition gas on Ni-doped ZIF-8:A first-principles study20Zeolitic imidazolate frameworks as intrinsic light harvesting and charge separation materials for photocatalysis25Activity of transition metals in N‐doped carbon Electrocatalysts for hydrogen evolution reaction: Insight from quantum chemistry computations7On the evaluation of hydrogen evolution reaction performance of metal-nitrogen-doped carbon electrocatalysts using machine learning technique21Functionalized nano-MOF for NIR induced bacterial remediation: A combined spectroscopic and computational study10Novel 3d Cu2o/N-Cqd/Zif-8 Composite Photocatalyst with Z-Scheme Heterojunction for Efficient Photocatalytic Reduction of Cr(Vi)0Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery551Novel 3D Cu2O/N-CQD/ZIF-8 composite photocatalyst with Z-scheme heterojunction for the efficient photocatalytic reduction of Cr(Ⅵ)19Fe/Mn Bimetal-Doped ZIF-8-Coated Luminescent Nanoparticles with Up/Downconversion Dual-Mode Emission for Tumor Self-Enhanced NIR-II Imaging and Catalytic Therapy168One-Pot Rapid Synthesis of Cu 2+ -Doped GOD@MOF to Amplify the Antitumor Efficacy of Chemodynamic Therapy54Monodispersed In2O3@ZIF-8 core–shell nanocomposite with selectivity and enhanced photocatalytic activity8Computational quantum chemistry of metal–organic frameworks16Recent advances and applications of machine learning in electrocatalysis36Enhancing cancer treatment via “Zn2+ interference” with Zn-based nanomaterials61Advances in zeolitic-imidazolate-framework-based catalysts for photo-/electrocatalytic water splitting, CO 2 reduction and N 2 reduction applications19Zeolitic imidazolate framework-8 encapsulated with Mo-based polyoxometalates as surfaces with antibacterial activity against Escherichia coli24ZnO Nanorod/Multiwalled Carbon Nanotube Composites Sensitized with Cu-Based Metal–Organic Frameworks as Photoanodes for Solar-Driven Water Splitting27Atomically dispersed Ag implanted zeolitic imidazolate Frameworks-8 for Visible-Light enhanced plasmonic opto-chemical sensor18Current roles of metals in arming sonodynamic cancer therapy38Visible light-driven photocatalytic degradation of rhodamine B and 5-fluorouracil using ZIF-8/GO: unveiling mechanisms6Atomistic evaluation of the interaction between Lin (n = 1 – 15) cluster and zeolitic imidazolate framework (ZIF-8) through first-principle calculations0Insights into multivariate zeolitic imidazolate frameworks8Highly efficient MnOX/TiO2@NH2-ZIF-8 composite for the removal of toxic textile dyes from water29Low‐Cost Periodic Calculations of Metal‐Organic Frameworks: A GFN1‐xTB Perspective7Design and Simulation of CO2 Sensors Using Metal–Organic Framework Coated Optical Fibers5Recent Advances in Data‐Driven Design of Dual‐Atom Catalysts15Machine learning (ML)-assisted development of 2D green catalysts to support sustainability3Synthesis of MIL-100(Fe) derived α-Fe2O3 for fabrication of α-Fe2O3/ZIF-8 as photocatalyst of malachite green degradation4Periodic DFT investigation of Cu2+ coordination effects on a rhodamine/ZIF-8 chemical sensor: a ground-state electronic structure study0Imidazole-based MOFs for photo/electrocatalytic CO2 conversion: Controllable construction, mechanistic investigation, and machine learning1Design of dual-atom catalysts for CO2 reduction to C2 products: From synergistic mechanisms to machine learning guidance0Effect of Cu doping on CO₂ hydrogenation to methanol over NHC-Cu-H functionalized ZIF-90: A DFT mechanistic study0ZIF-8-induced selectivity reprogramming of Co₃O₄ nanorod arrays for ethanol sensing0Plasmonic Ag@ZIF-8 Monolith for Enhanced Visible-Light Photocatalytic Degradation of Methylene Blue0

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  1. Insights into the estimation of capacitance for carbon-based supercapacitors

    RSC Advances · 2021-01-01

    Majedeh Gheytanzadeh, Alireza Baghban, Sajjad Habibzadeh, Ahmad Mohaddespour, Otman Abida

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  2. Adsorption behaviors of SF6 decomposition gas on Ni-doped ZIF-8:A first-principles study

    Vacuum · 2021-02-11

    Li Song, Wei Xiao, Shiping Zhu, Qu Zhou, Yingang Gui

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  3. Zeolitic imidazolate frameworks as intrinsic light harvesting and charge separation materials for photocatalysis

    The Journal of Chemical Physics · 2021-06-22

    Wenhui Hu, Brian Pattengale, Jier Huang

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  4. Activity of transition metals in N‐doped carbon Electrocatalysts for hydrogen evolution reaction: Insight from quantum chemistry computations

    International Journal of Energy Research · 2021-09-15

    Alireza Baghban, Sajjad Habibzadeh, Farzin Zokaee Ashtiani

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  5. On the evaluation of hydrogen evolution reaction performance of metal-nitrogen-doped carbon electrocatalysts using machine learning technique

    Scientific Reports · 2021-11-09

    Alireza Baghban, Sajjad Habibzadeh, Farzin Zokaee Ashtiani

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  6. Functionalized nano-MOF for NIR induced bacterial remediation: A combined spectroscopic and computational study

    Inorganica Chimica Acta · 2021-11-30

    Md. Nur Hasan, Arpan Bera, Tuhin Kumar Maji, Dipanjan Mukherjee, Nivedita Pan, Debjani Karmakar, Samir Kumar Pal

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  7. Novel 3d Cu2o/N-Cqd/Zif-8 Composite Photocatalyst with Z-Scheme Heterojunction for Efficient Photocatalytic Reduction of Cr(Vi)

    SSRN Electronic Journal · 2022-01-01

    Taotao Qiang, Shao‐Ting Wang, Longfang Ren, Xiaodong Gao

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  8. Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery

    Chemical Reviews · 2022-07-21

    Haoxin Mai, Tu C. Le, Dehong Chen, David Alan Winkler, Rachel A. Caruso

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  9. Novel 3D Cu2O/N-CQD/ZIF-8 composite photocatalyst with Z-scheme heterojunction for the efficient photocatalytic reduction of Cr(Ⅵ)

    Journal of environmental chemical engineering · 2022-10-15

    Taotao Qiang, Shao‐Ting Wang, Longfang Ren, Xiao‐Dong Gao

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  10. Fe/Mn Bimetal-Doped ZIF-8-Coated Luminescent Nanoparticles with Up/Downconversion Dual-Mode Emission for Tumor Self-Enhanced NIR-II Imaging and Catalytic Therapy

    ACS Nano · 2022-10-19

    Chunsheng Li, Jin Ye, Xing Yang, Shuang Liu, Zhiyong Zhang, Jun Wang, Kefen Zhang, Jiating Xu, Yujie Fu, Piaoping Yang

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  11. One-Pot Rapid Synthesis of Cu 2+ -Doped GOD@MOF to Amplify the Antitumor Efficacy of Chemodynamic Therapy

    ACS Applied Materials & Interfaces · 2023-03-27

    Qing Li, Jiantao Yu, Lin Li, Yulin Zhu, Zixiang Wei, Feiyan Wan, Xindan Zhang, Feng He, Leilei Tian

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  12. Monodispersed In2O3@ZIF-8 core–shell nanocomposite with selectivity and enhanced photocatalytic activity

    Journal of Materials Science Materials in Electronics · 2023-06-01

    Yao Yao, Gangli Liao, Huina Cui, Wenbin Dong, Zhen Zhao

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  13. Computational quantum chemistry of metal–organic frameworks

    Chemical Physics Reviews · 2023-08-07

    Indrani Choudhuri, Jingyun Ye, Donald G. Truhlar

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  14. Recent advances and applications of machine learning in electrocatalysis

    Journal of Materials Informatics · 2023-08-30

    You Hu, Junhua Chen, Zheng Xi Wei, Qiu He, Yan Zhao

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  15. Enhancing cancer treatment via “Zn2+ interference” with Zn-based nanomaterials

    Coordination Chemistry Reviews · 2023-11-03

    Yandong Wang, Fucheng Gao, Zhao Li, Yanqiu Wu, Can Li, Hui Li, Yanyan Jiang

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  16. Advances in zeolitic-imidazolate-framework-based catalysts for photo-/electrocatalytic water splitting, CO 2 reduction and N 2 reduction applications

    Nanoscale · 2024-01-01

    Jiaorong Wang, Lihong Yuan, Pan Zhang, Jing Mao, Jiajie Fan, Xiaoli Zhang

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  17. Zeolitic imidazolate framework-8 encapsulated with Mo-based polyoxometalates as surfaces with antibacterial activity against Escherichia coli

    Nanoscale Advances · 2024-01-01

    Mariam M. Abdelkhalek, Aya M. Mohamed, Rehab Z. Abdallah, Ghada E. Khedr, Rania Siam, Nageh K. Allam

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  18. ZnO Nanorod/Multiwalled Carbon Nanotube Composites Sensitized with Cu-Based Metal–Organic Frameworks as Photoanodes for Solar-Driven Water Splitting

    ACS Applied Nano Materials · 2024-01-18

    Pramod A. Koyale, Shirin P. Kulkarni, Jayavant L. Gunjakar, Tukaram Dattatray Dongale, Santosh Shashikant Sutar, Saurabh Sureshchandra Soni, Yash G. Kapdi, Ragesh Nath R., Swapnajit V. Mulik, Sagar D. Delekar

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  19. Atomically dispersed Ag implanted zeolitic imidazolate Frameworks-8 for Visible-Light enhanced plasmonic opto-chemical sensor

    Chemical Engineering Journal · 2024-03-27

    Yao Yao, Zhengfeng Li, Yunqi Song, Yumei Zhang, Kemin Xie

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  20. Current roles of metals in arming sonodynamic cancer therapy

    Coordination Chemistry Reviews · 2024-08-24

    Zhuoli Chen, Xianbo Wu, Jinzhe Liang, Hui Chao

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  21. Visible light-driven photocatalytic degradation of rhodamine B and 5-fluorouracil using ZIF-8/GO: unveiling mechanisms

    RSC Advances · 2025-01-01

    Iqra Rabani, Nguyen Tien Tran, Muhammad Faheem Maqsood, Mosab Kaseem, Ghulam Dastgeer, Hai Bang Truong

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  22. Atomistic evaluation of the interaction between Lin (n = 1 – 15) cluster and zeolitic imidazolate framework (ZIF-8) through first-principle calculations

    Inorganic Chemistry Communications · 2025-02-16

    Muhammad Bima Yudha SY, Fajar Inggit Pambudi

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  23. Insights into multivariate zeolitic imidazolate frameworks

    Chemical Synthesis · 2025-02-27

    Xianyang Zhang, Xingchuan Li, Zhanke Wang, Somboon Chaemchuen, Wanida Koo-amornpattana, Ang Qiao, Tongle Bu, Francis Verpoort, John Wang, Shichun C. Mu, Zongkui Kou

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  24. Highly efficient MnOX/TiO2@NH2-ZIF-8 composite for the removal of toxic textile dyes from water

    Colloids and Surfaces A Physicochemical and Engineering Aspects · 2025-04-09

    Amina Akter Elora, Tirtha Sarker, Tirtha Sarker, Ishmam Tahmid, Purnojyoti Paul, Mohammad Moniruzzaman, Md Ashaduzzaman, Bidyut Baran Saha, Mithun Sarker

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  25. Low‐Cost Periodic Calculations of Metal‐Organic Frameworks: A GFN1‐xTB Perspective

    ChemPhysChem · 2025-05-05

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  26. Design and Simulation of CO2 Sensors Using Metal–Organic Framework Coated Optical Fibers

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  27. Recent Advances in Data‐Driven Design of Dual‐Atom Catalysts

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  28. Machine learning (ML)-assisted development of 2D green catalysts to support sustainability

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  29. Synthesis of MIL-100(Fe) derived α-Fe2O3 for fabrication of α-Fe2O3/ZIF-8 as photocatalyst of malachite green degradation

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  30. Periodic DFT investigation of Cu2+ coordination effects on a rhodamine/ZIF-8 chemical sensor: a ground-state electronic structure study

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  31. Imidazole-based MOFs for photo/electrocatalytic CO2 conversion: Controllable construction, mechanistic investigation, and machine learning

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  32. Design of dual-atom catalysts for CO2 reduction to C2 products: From synergistic mechanisms to machine learning guidance

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  33. Effect of Cu doping on CO₂ hydrogenation to methanol over NHC-Cu-H functionalized ZIF-90: A DFT mechanistic study

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  34. ZIF-8-induced selectivity reprogramming of Co₃O₄ nanorod arrays for ethanol sensing

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  35. Plasmonic Ag@ZIF-8 Monolith for Enhanced Visible-Light Photocatalytic Degradation of Methylene Blue

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