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RESEARCH PAPER · Angewandte Chemie International Edition · 2022

A High‐Throughput Approach to Repurposing Olefin Polymerization Catalysts for Polymer Upcycling

Felicia Daniela Cannavacciuolo, Rinku Yadav, Alec M. Esper, Antonio Vittoria, Giuseppe Antinucci, Francesco Zaccaria, Roberta Cipullo, Peter H. M. Budzelaar, Vincenzo Busico, Georgy P. Goryunov, Dmitry V. Uborsky, Alexander Z. Voskoboynikov, Keith Searles, Christian Ehm, Adam S. Veige

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A High‐Throughput Approach to Repurposing Olefin Polymerization Catalysts for Polymer UpcyclingOriginalSelection of Low-Dimensional 3-D Geometric Descriptors for Accurate Enantioselectivity Prediction36Cationic Tantalum Hydrides Catalyze Hydrogenolysis and Alkane Metathesis Reactions of Paraffins and Polyethylene38Prediction of Reaction Orthogonality using Machine Learning1Visualizing the Structure, Composition and Activity of Single Catalyst Particles for Olefin Polymerization and Polyolefin Decomposition16Visualizing the Structure, Composition and Activity of Single Catalyst Particles for Olefin Polymerization and Polyolefin Decomposition2A Supported Ziegler-Type Organohafnium Site Metabolizes Polypropylene8Al-alkyl borate salt cocatalysts for olefin polymerization: exploration of N-donor ligand variations10Reversible C–C bond formation in group 4 metal complexes: nitrile extrusion via β-aryl elimination1End-to-End High-Throughput Approach for Data-Driven Internal Donor Development in Heterogeneous Ziegler–Natta Propylene Polymerization18MgCl2-Supported Ziegler–Natta Catalysts for Propene Polymerization: Before Activation7Pyrolytic Depolymerization of Polyolefins Catalysed by Zirconium‐based UiO‐66 Metal–Organic Frameworks38Pyrolytic Depolymerization of Polyolefins Catalysed by Zirconium‐based UiO‐66 Metal–Organic Frameworks10Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials6Catalytic materials based on metals (ions) used in the upcycling of plastics and polymers into fuels and valuable chemicals as part of sustainable development23α-Olefin Oligomerization Mediated by Group 4 Metallocene Catalysts: An Extreme Manifestation of the Multisite Nature of Methylaluminoxane5Depolymerization by transition metal complexes: strategic approaches to convert polymeric waste into feedstocks3Facile and Efficient Chemical Degradation of End-of-Life Tires into Value-Added Liquid Rubber0Automated Ultra-Fast 13C NMR Analysis of Polyolefin Materials5Automated Investigation of Metal‐Ligand Interactions by a Newly Established Robotic Workflow for Titrations2Borate Salts of Aluminum-Alkyl Cations Stabilized by P-, O-, and C-Donors: Synthesis, Characterization and Application as Cocatalysts6Comonomer Reactivity Trends in Catalytic Ethene/1-Alkene Copolymerizations to Linear Low-Density Polyethylene1Fine regulation of Ru species improved the polyethylene hydrogenolysis performance over Ru/Al 2 O 3 catalyst5Graph theory-based exploration of structure and dynamics of surface organometallic catalysis2Facile and efficient chemical degradation of end-of-life tires into value-added liquid rubber5Ir/Rh-catalyzed hydrogenation of squalene: access to stereoregular squalane0Thiol Induced Controlled Radical Main-Chain Scission of Polychloroprene: Characterization and Mechanistic Insights0Ziegler-Natta catalysts for polypropylene: breaking the paradigm of epitaxy0From waste rubber to value polybutadiene modification for circular materials2Group 4 Metallocenes Supported on Sulfated Zirconium Oxide Catalyze Benzene C–H Borylation0Thiol induced controlled radical main-chain scission of polychloroprene: Characterization and mechanistic insights0Upcycling Postconsumer Rubber into Hydroxyl-Functionalized Liquid Rubber and Its Reutilization in the Synthesis of High-Performance Reprocessable Polythiourethanes0ChemDraw-Guided Design of Descriptors for Quantitative Statistical Models0

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  1. Selection of Low-Dimensional 3-D Geometric Descriptors for Accurate Enantioselectivity Prediction

    ACS Catalysis · 2022-05-31

    Giuseppe Antinucci, Büşra Dereli, Antonio Vittoria, Peter H. M. Budzelaar, Roberta Cipullo, Georgy P. Goryunov, Pavel S. Kulyabin, Dmitry V. Uborsky, Luigi Cavallo, Christian Ehm, Alexander Z. Voskoboynikov, Vincenzo Busico

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  2. Cationic Tantalum Hydrides Catalyze Hydrogenolysis and Alkane Metathesis Reactions of Paraffins and Polyethylene

    Journal of the American Chemical Society · 2023-02-24

    Jiaxin Gao, Lingchao Zhu, Matthew P. Conley

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  3. Prediction of Reaction Orthogonality using Machine Learning

    ChemRxiv · 2023-09-29

    Hootan Roshandel, Santiago Vargas, Amy J. Lai, Anastassia N. Alexandrova, Paula L. Diaconescu

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  4. Visualizing the Structure, Composition and Activity of Single Catalyst Particles for Olefin Polymerization and Polyolefin Decomposition

    Angewandte Chemie International Edition · 2023-10-02

    Maximilian J. Werny, Florian Meirer, Bert Marc Weckhuysen

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  5. Visualizing the Structure, Composition and Activity of Single Catalyst Particles for Olefin Polymerization and Polyolefin Decomposition

    Angewandte Chemie · 2023-10-02

    Maximilian J. Werny, Florian Meirer, Bert Marc Weckhuysen

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  6. A Supported Ziegler-Type Organohafnium Site Metabolizes Polypropylene

    Journal of the American Chemical Society · 2023-11-03

    Kavyasripriya K. Samudrala, Matthew P. Conley

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  7. Al-alkyl borate salt cocatalysts for olefin polymerization: exploration of N-donor ligand variations

    Inorganic Chemistry Frontiers · 2024-01-01

    Gaia Urciuoli, Francesco Zaccaria, Cristiano Zuccaccia, Roberta Cipullo, Peter H. M. Budzelaar, Leonardo Tensi, Antonio Vittoria, Christian Ehm, Alceo Macchioni, Vincenzo Busico

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  8. Reversible C–C bond formation in group 4 metal complexes: nitrile extrusion via β-aryl elimination

    Chemical Science · 2024-01-01

    Pavel S. Kulyabin, Georgy P. Goryunov, Andrei N. Iashin, Dmitry Y. Mladentsev, Dmitry V. Uborsky, Christian Ehm, Jo Ann M. Canich, J.R. Hagadorn, Alexander Z. Voskoboynikov

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  9. End-to-End High-Throughput Approach for Data-Driven Internal Donor Development in Heterogeneous Ziegler–Natta Propylene Polymerization

    ACS Catalysis · 2024-05-01

    Toshiaki Taniike, Felicia Daniela Cannavacciuolo, Mostafa Khoshsefat, Diego De Canditiis, Giuseppe Antinucci, Patchanee Chammingkwan, Roberta Cipullo, Vincenzo Busico

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  10. MgCl2-Supported Ziegler–Natta Catalysts for Propene Polymerization: Before Activation

    Macromolecules · 2024-06-07

    Giuseppe Antinucci, Felicia Daniela Cannavacciuolo, Christian Ehm, Peter H. M. Budzelaar, Roberta Cipullo, Vincenzo Busico

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  11. Pyrolytic Depolymerization of Polyolefins Catalysed by Zirconium‐based UiO‐66 Metal–Organic Frameworks

    Angewandte Chemie International Edition · 2024-08-01

    Jerry Zhi Xiong Heng, Tristan Tsai Yuan Tan, Xin Li, Wei Wei Loh, Yuting Chen, Zhenxiang Xing, Zhiyan Lim, Jennet Li Ying Ong, Katherine Shiyun Lin, Yusuke Nishiyama, Takefumi Yoshida, Lili Zhang, Ken‐ichi Otake, Susumu Kitagawa, Xian Jun Loh, Enyi Ye, Jason Y. C. Lim

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  12. Pyrolytic Depolymerization of Polyolefins Catalysed by Zirconium‐based UiO‐66 Metal–Organic Frameworks

    Angewandte Chemie · 2024-08-01

    Jerry Zhi Xiong Heng, Tristan Tsai Yuan Tan, Xin Li, Wei Wei Loh, Yuting Chen, Zhenxiang Xing, Zhiyan Lim, Jennet Li Ying Ong, Katherine Shiyun Lin, Yusuke Nishiyama, Takefumi Yoshida, Lili Zhang, Ken‐ichi Otake, Susumu Kitagawa, Xian Jun Loh, Enyi Ye, Jason Y. C. Lim

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  13. Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials

    Physical Chemistry Chemical Physics · 2024-10-17

    Sana Bougueroua, Alexander A. Kolganov, Chloé Helain, Coralie Zens, Dominique Barth, Evgeny A. Pidko, Marie‐Pierre Gaigeot

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  14. Catalytic materials based on metals (ions) used in the upcycling of plastics and polymers into fuels and valuable chemicals as part of sustainable development

    Materials Science and Engineering R Reports · 2024-11-23

    Kacper Pobłocki, Marta Pawlak, Joanna Drzeżdżon, Dagmara Jacewicz

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  15. α-Olefin Oligomerization Mediated by Group 4 Metallocene Catalysts: An Extreme Manifestation of the Multisite Nature of Methylaluminoxane

    Polymers · 2024-12-28

    Francesco Zaccaria, Antonio Vittoria, Giuseppe Antinucci, Roberta Cipullo, Vincenzo Busico

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  16. Depolymerization by transition metal complexes: strategic approaches to convert polymeric waste into feedstocks

    Dalton Transactions · 2024-12-30

    Suman Dolai, Chinmoy K. Behera, Sanjib K. Patra

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  17. Facile and Efficient Chemical Degradation of End-of-Life Tires into Value-Added Liquid Rubber

    SSRN Electronic Journal · 2025-01-01

    Qi Xing Yang, Hua Zhang, Yu Sun, Xiaojian Liu, Lishuang Ma, Xuequan Zhang, Moris S. Eisen, Heng Liu

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  18. Automated Ultra-Fast 13C NMR Analysis of Polyolefin Materials

    Analytical Chemistry · 2025-01-21

    Fabio Giampaolo, Roberta Cipullo, Salvatore Cuomo, Francesco Piccialli, Vincenzo Busico

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  19. Automated Investigation of Metal‐Ligand Interactions by a Newly Established Robotic Workflow for Titrations

    ChemPlusChem · 2025-02-03

    Michael Ringleb, Lukas Klähn, Stefan Zechel, Ulrich S. Schubert

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  20. Borate Salts of Aluminum-Alkyl Cations Stabilized by P-, O-, and C-Donors: Synthesis, Characterization and Application as Cocatalysts

    Inorganic Chemistry · 2025-04-24

    Gaia Urciuoli, Antonio Vittoria, Francesco Zaccaria, Cristiano Zuccaccia, Roberta Cipullo, Peter H. M. Budzelaar, Leonardo Tensi, Christian Ehm, Alceo Macchioni, Vincenzo Busico

    Read original paper ↗ ·

  21. Comonomer Reactivity Trends in Catalytic Ethene/1-Alkene Copolymerizations to Linear Low-Density Polyethylene

    Polymers · 2025-08-24

    Gianluigi Galasso, Roberta Cipullo, Vincenzo Busico, Antonio Vittoria

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  22. Fine regulation of Ru species improved the polyethylene hydrogenolysis performance over Ru/Al 2 O 3 catalyst

    Nano Research · 2025-10-16

    Jing Dai, Ziqi Fang, Huayue Yang, Zhengjian Li, Mingzhi Wang, Shuying Tian, Shumin Liu, Yanyan Jia, Mingshu Chen, Yun Zhao, Guangxu Chen

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  23. Graph theory-based exploration of structure and dynamics of surface organometallic catalysis

    Journal of Catalysis · 2025-10-31

    Alexander A. Kolganov, Sana Bougueroua, Marie‐Pierre Gaigeot, Matthew P. Conley, Evgeny A. Pidko

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  24. Facile and efficient chemical degradation of end-of-life tires into value-added liquid rubber

    Polymer Degradation and Stability · 2025-11-28

    Hua Zhang, Yu Sun, Yang Qi, Xiaojian Liu, Xiaojian Liu, Lishuang Ma, Xuequan Zhang, Moris S. Eisen, Heng Liu

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  25. Ir/Rh-catalyzed hydrogenation of squalene: access to stereoregular squalane

    RSC Advances · 2026-01-01

    Teresa Iovine, Christian Ehm, Umesh I. Kaluarachchige Don, Vincenzo Busico, Adam S. Veige, Roberta Cipullo

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  26. Thiol Induced Controlled Radical Main-Chain Scission of Polychloroprene: Characterization and Mechanistic Insights

    SSRN Electronic Journal · 2026-01-01

    Feng Wang, Shuqi Chai, Kaiping Bao, Jinliang Liu, Heng Liu, Xuequan Zhang

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  27. Ziegler-Natta catalysts for polypropylene: breaking the paradigm of epitaxy

    Journal of Catalysis · 2026-01-06

    Giuseppe Antinucci, Felicia Daniela Cannavacciuolo, Roberta Cipullo, Vincenzo Busico

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  28. From waste rubber to value polybutadiene modification for circular materials

    Nature Communications · 2026-02-05

    Janna Jeschke, Hatice Mutlu

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  29. Group 4 Metallocenes Supported on Sulfated Zirconium Oxide Catalyze Benzene C–H Borylation

    Journal of the American Chemical Society · 2026-04-17

    Jie Zhang, Mita Halder, Yuting Li, Angie Riestra, Takeshi Kobayashi, Marco Mais, Jacob Mayer, Frédéric A. Perras, Damien B. Culver, Long Qi

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  30. Thiol induced controlled radical main-chain scission of polychloroprene: Characterization and mechanistic insights

    Polymer Degradation and Stability · 2026-04-25

    Shuqi Chai, Kaiping Bao, Jinliang Liu, Heng Liu, Xi Zhang, Fang Wang

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  31. Upcycling Postconsumer Rubber into Hydroxyl-Functionalized Liquid Rubber and Its Reutilization in the Synthesis of High-Performance Reprocessable Polythiourethanes

    ACS Sustainable Chemistry & Engineering · 2026-06-22

    Hailong Zhang, Qi Yang, Weixin Wang, Yu Sun, Xuequan Zhang, Heng Liu

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  32. ChemDraw-Guided Design of Descriptors for Quantitative Statistical Models

    ACS Catalysis · 2026-06-24

    Antonio Vittoria, Gianluigi Galasso, Pietro Oriente, Giuseppe Antinucci, Teresa Iovine, Peter H. M. Budzelaar, Danil I. Urintsev, Georgy P. Goryunov, Pavel S. Kulyabin, Mikhail I. Sharikov, Dmitry V. Uborsky, Christian Ehm, Roberta Cipullo, Alexander Z. Voskoboynikov, Vincenzo Busico

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