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RESEARCH PAPER · JACS Au · 2025

NMR Signatures of Transition-Metal Nuclei: From Local Environments and Electronic Structures to Reactivity Descriptors in Molecular and Heterogeneous Catalysis

Zachariah James Berkson, Weicheng Cao, Domenico Gioffrè, Christoph J. Kaul, Lukas Lätsch, Yuya Kakiuchi, Alexander V. Yakimov, Christophe Copéret

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NMR Signatures of Transition-Metal Nuclei: From Local Environments and Electronic Structures to Reactivity Descriptors in Molecular and Heterogeneous CatalysisOriginalDeciphering Active Sites in Titanium Silicalite-1 via Solid-State NMR and X-ray Spectroscopic Signatures4The accuracy of carbon-13 NMR magnetic-shielding tensors calculated using periodic DFT: a case study on the distinction of crystalline serine phases1Speciation, Structural Refinement, and Distribution of Ti Sites in Titanium Silicalite‐1 From 47/49 Ti NMR Crystallography at 28.2 Tesla2N-Heterocyclic carbenes at supported metal sites: binding modes and electronic effects through the lens of NMR spectroscopy3Chiral single-atom catalysts for asymmetric synthesis: Intrinsic chiral sites and framework-confinement strategies3Electronic Structures of Pt(0) Complexes and Atomically Precise Clusters from Solid-State 195 Pt NMR Signatures1Fullerene-superatom nanocluster adducts. On the C60-M@Si162+ (M=Cr, Mo, W) interaction towards hybrid materials0Crystallite shape and packing of paramagnetic microcrystalline powders from the measurement and calculation of bulk magnetic susceptibility shifts in solid-state NMR1InNMR: Direct In Situ Studies of Transport Phenomena Enabled by an Innovative NMR-Tube Insert0A Complex Study of Nuclear Magnetic Resonance for Olefin Polymerization Catalyst0Link between Spin–Orbit Relativity and Magnetically Induced Current Densities in Heavy-Atom Hydrides: trans -Ligand Influence0Surface Functionalities, Speciation, and Strength of Brønsted Acid Sites from a 31 P– 109 Ag NMR Tag1Nature of Cr–NO Bonding from 15 N Solid-State NMR and X-ray Absorption Spectroscopic Signatures0Silica‐Supported Mononuclear Methyl‐Platinum Complexes Stabilized by Trimethylphosphine—Synthesis, Structure, and Reactions Under Reducing Conditions0Monitoring In Crystallo Elementary Steps at Cationic, Site-Isolated Pt Sites Using Solid-State NMR Signatures0Molybdenum‐95 Nuclear Magnetic Resonance Signatures of Molybdenum–Imido Olefin Metathesis Pre‐Catalysts0Multiple lithium sites in kaolinite revealed by high-resolution 7Li nuclear magnetic resonance spectroscopy and density functional theory (DFT) calculations0

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17 direct citing papers saved.

  1. Deciphering Active Sites in Titanium Silicalite-1 via Solid-State NMR and X-ray Spectroscopic Signatures

    Accounts of Chemical Research · 2025-12-09

    Lukas Lätsch, Christoph J. Kaul, Alexander V. Yakimov, Andrei‐Nicolae Parvulescu, Joaquim Henrique Teles, Christophe Copéret

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  2. The accuracy of carbon-13 NMR magnetic-shielding tensors calculated using periodic DFT: a case study on the distinction of crystalline serine phases

    Physical Chemistry Chemical Physics · 2026-01-01

    Kathrin Rübartsch, Leeroy Hendrickx, Ettore Bartalucci, Maksim S. Plekhanov, Mirijam Zobel, Carsten Bolm, Maria Fyta, Thomas Wiegand

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  3. Speciation, Structural Refinement, and Distribution of Ti Sites in Titanium Silicalite‐1 From 47/49 Ti NMR Crystallography at 28.2 Tesla

    Angewandte Chemie · 2026-02-25

    Christoph J. Kaul, Jonas Koppe, Lukas Lätsch, Michael Dieter Wörle, Sadig Aghazada, Jacob Brian Holmes, Christina Wartmann, Mingyi Y. Zheng, Albrecht Berkessel, Trees De Baerdemaeker, Andrei‐Nicolae Parvulescu, Karsten Seidel, Joaquim Henrique Teles, Alexander V. Yakimov, Christophe Copéret

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  4. N-Heterocyclic carbenes at supported metal sites: binding modes and electronic effects through the lens of NMR spectroscopy

    Coordination Chemistry Reviews · 2026-04-02

    Shahar Dery, Chengbo Yao, Weicheng Cao, Christophe Copéret

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  5. Chiral single-atom catalysts for asymmetric synthesis: Intrinsic chiral sites and framework-confinement strategies

    Coordination Chemistry Reviews · 2026-05-02

    Ting Ying, Xinwei Shi, Xiaowu Yan, Haoyang Lv, Rui Zhu, Yongfa Zhu, Yao Wang

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  6. Electronic Structures of Pt(0) Complexes and Atomically Precise Clusters from Solid-State 195 Pt NMR Signatures

    Journal of the American Chemical Society · 2026-05-19

    Domenico Gioffrè, Jonas Koppe, Michael Wörle, Alexander Yakimov, René Verel, Andrew J. Pell, Guido Pintacuda, Anne S. J. Lesage, Christophe Copéret

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  7. Fullerene-superatom nanocluster adducts. On the C60-M@Si162+ (M=Cr, Mo, W) interaction towards hybrid materials

    Journal of Molecular Graphics and Modelling · 2026-05-19

    Peter L. Rodríguez‐Kessler, Alvaro Rafael Muñoz-Castro

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  8. Crystallite shape and packing of paramagnetic microcrystalline powders from the measurement and calculation of bulk magnetic susceptibility shifts in solid-state NMR

    The Journal of Chemical Physics · 2026-05-22

    Gabriel Balavoine, José P. Carvalho, Jonas Koppe, Andrew J. Pell

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  9. InNMR: Direct In Situ Studies of Transport Phenomena Enabled by an Innovative NMR-Tube Insert

    Analytical Chemistry · 2026-05-25

    Amelie Frison, Marit M. Sørensen, Kristoffer Prince, Maksim Mayzel, Finn. L. Aachmann, Gøril Eide Flaten, Philip Rainsford, Johan Isaksson

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  10. A Complex Study of Nuclear Magnetic Resonance for Olefin Polymerization Catalyst

    Polymers · 2026-05-26

    Xiaojie Ji, X.W. Duan, Xinyue Liu, Yulian Li, Shan Ye, Tian Fuyue, Yu Zhou, Congyun Liu, Linge Ma, Shiyi Wu, Sun Wenhua, Zhe Zhou

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  11. Link between Spin–Orbit Relativity and Magnetically Induced Current Densities in Heavy-Atom Hydrides: trans -Ligand Influence

    JACS Au · 2026-06-02

    Daniel Blasco, Jan Novotný, James R. Asher, Raphael J. F. Berger, Stanislav Komorovský, Radek Marek

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  12. Surface Functionalities, Speciation, and Strength of Brønsted Acid Sites from a 31 P– 109 Ag NMR Tag

    Journal of the American Chemical Society · 2026-06-26

    Weicheng Cao, Merlin Z. Seidel, Charles Sidhoum, Christophe Copéret

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  13. Nature of Cr–NO Bonding from 15 N Solid-State NMR and X-ray Absorption Spectroscopic Signatures

    Journal of the American Chemical Society · 2026-06-29

    Yuya Kakiuchi, Svetlana Shapovalova, Alexander Guda, Christophe Copéret

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  14. Silica‐Supported Mononuclear Methyl‐Platinum Complexes Stabilized by Trimethylphosphine—Synthesis, Structure, and Reactions Under Reducing Conditions

    Chemistry - A European Journal · 2026-07-10

    Lea S. Kopietz, Sven Schaefer, Oksana Storcheva, Gabriele Raudaschl‐Sieber, Johannes Bitzer, Wolfgang Kleist, Klaus F. Köhler

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  15. Monitoring In Crystallo Elementary Steps at Cationic, Site-Isolated Pt Sites Using Solid-State NMR Signatures

    Journal of the American Chemical Society · 2026-08-27

    Jonas Koppe, Kristof M. Altus, Domenico Gioffrè, Alexander V. Yakimov, Huw T. Jenkins, Christophe Copéret, Andrew S. Weller

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  16. Molybdenum‐95 Nuclear Magnetic Resonance Signatures of Molybdenum–Imido Olefin Metathesis Pre‐Catalysts

    Helvetica Chimica Acta · 2026-09-01

    Jérémy Roudin, Felix Jeffrey de Zwart, Christoph J. Kaul, Victor Böttcher, Alexander V. Yakimov, Christophe Copéret

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  17. Multiple lithium sites in kaolinite revealed by high-resolution 7Li nuclear magnetic resonance spectroscopy and density functional theory (DFT) calculations

    Geochimica et Cosmochimica Acta · 2026-09-01

    Yan Wang, Shifeng Dai, David French, Ian Terence Graham, Yu Liu

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