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ChemCatChem, 2024, 16
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Graph neural networks for predicting metal–ligand coordination of transition metal complexes

Jacob W. Toney, Roland G. St. Michel, Aaron G. Garrison, Ilia Kevlishvili and Heather J. Kulik

Proc. Natl. Acad. Sci. U.S.A., 2025, 122
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Toward De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates for Alcohol‐Mediated Morita–Baylis–Hillman Reactions**

Maria H. Rasmussen, Julius Seumer and Jan H. Jensen

Angew Chem Int Ed, 2023, 62
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Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

Thanapat Worakul, Rubén Laplaza, Shubhajit Das, Matthew D. Wodrich and Clemence Corminboeuf

ACS Catal., 2024, 14, 9829
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N-Heterocyclic Carbene Moiety in Highly Porous Organic Hollow Nanofibers for Efficient CO2 Conversions: A Comparative Experimental and Theoretical Study

Sudip Bhattacharjee, Anjana Tripathi, Rupak Chatterjee, Ranjit Thapa, Thomas E. Mueller and Asim Bhaumik

ACS Catal., 2024, 14, 718
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Controlling the Activation at NiII−CO22− Moieties through Lewis Acid Interactions in the Second Coordination Sphere

Siad Wolff, Vladimir Pelmenschikov, Robert Müller, Mervan Ertegi, Beatrice Cula, Martin Kaupp and Christian Limberg

Chemistry A European J, 2024, 30
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Hydrogenation of CO2 to CH3OH catalyzed by a ruthenium-triphos complex: Theoretical free energy profile and microkinetic modeling

Ellen V. Dalessandro and Josefredo R. Pliego

Journal of Catalysis, 2024, 431, 115386
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Reaction-conditioned generative model for catalyst design and optimization with CatDRX

Apakorn Kengkanna, Yuta Kikuchi, Takashi Niwa and Masahito Ohue

Commun Chem, 2025, 8
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Controlling hydrogen transfer dynamics in adaptive semihydrogenation of alkynes: Unveiling and directing outer- vs. inner-sphere mechanisms

Vishal Chugh, Jiajun Wu, Markus Leutzsch, Helena Randel, Thomas Weyhermüller, Alexander A. Auer, Christophe Farès and Christophe Werlé

Chem Catalysis, 2024, 4, 101078
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Convenient Partial Reduction of CO2 to a Useful C1 Building Block: Efficient Access to 13C‐Labelled N‐Heterocyclic Carbenes

Nicholas A. Phillips, Joshua S. Sapsford, Dániel Csókás, Bianka Kótai, Ines Perez‐Tabarnero, Silvia Díez‐González, Daniel J. Scott, Imre Pápai and Andrew E. Ashley

ChemCatChem, 2025, 17
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Adaptive Rhodium Catalysis with a Lewis‑Acidic Secondary Sphere for Divergent Hydrogenation of Propargylic Alcohols

Jiajun Wu, Vishal Chugh, Lachlan Sharp‐Bucknall, Ibrahim Abdellah, Alexandre Vasseur and Christophe Werlé

Angewandte Chemie, 2025, 137
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Adaptive Rhodium Catalysis with a Lewis‑Acidic Secondary Sphere for Divergent Hydrogenation of Propargylic Alcohols

Jiajun Wu, Vishal Chugh, Lachlan Sharp‐Bucknall, Ibrahim Abdellah, Alexandre Vasseur and Christophe Werlé

Angew Chem Int Ed, 2025, 64
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Anionic Property Is Crucial for the High Activities of Metalloligand Catalysts

Lanbo Liu, Zhihui Li, Hao Lin, Wan Li, Xin Liu, Zheng Wang and Longfei Li

Organometallics, 2025, 44, 2055
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Toward De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates for Alcohol‐Mediated Morita–Baylis–Hillman Reactions**

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Angewandte Chemie, 2023, 135
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The three kingdoms—Photoinduced electron transfer cascades controlled by electronic couplings

Guangjun Yang, Georgina E. Shillito, Clara Zens, Benjamin Dietzek-Ivanšić and Stephan Kupfer

The Journal of Chemical Physics, 2023, 159
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Computational unraveling of the effect of the positioning groups of Ir(III) complexes on catalytic activity

Xu Zhou and Jun Li

Tetrahedron, 2024, 153, 133852
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A Cooperative Cobalt-Driven System for One-Carbon Extension in the Synthesis of (Z)-Silyl Enol Ethers from Aldehydes: Unlocking Regio- and Stereoselectivity

Soumyashree Jena, Lars Frenzen, Vishal Chugh, Jiajun Wu, Thomas Weyhermüller, Alexander A. Auer and Christophe Werlé

J. Am. Chem. Soc., 2023, 145, 27922
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Diazines and Triazines as Building Blocks in Ligands for Metal-Mediated Catalytic Transformations

Julianna S. Doll, Felix J. Becker and Dragoş-Adrian Roşca

ACS Org. Inorg. Au, 2024, 4, 41
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A Data‐Driven Approach for Enhanced CO2 Capture with Ruthenium Complexes

Guangchao Liang and Min Zhang

Chemistry A European J, 2024, 30
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Intelligent chemical synthesis based on microchemical engineering technology

Yongqi Pan, Yazi Yu, Lijie Wang, Guogang Hu, Yujun Wang and Guangsheng Luo

Chinese Journal of Chemical Engineering, 2025, 84, 274
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Triaminoguanidine-based ionic hydrazone gels for catalyzed formylation of amines with carbon dioxide

Jie Xu, Jiawei Cui, Di Chen, Shasha Ma and Jianyong Zhang

Molecular Catalysis, 2024, 556, 113908
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Highly Selective Photoreduction of Carbon Dioxide to Formaldehyde through Conjugation Effect Regulation in Nickel Clusters

Zhenyu Wang, Yongqi Pan, Ruobing Xin, Qiang Chen, Yujun Wang and Guangsheng Luo

Ind. Eng. Chem. Res., 2025, 64, 13088
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