Effects of Axial Solvent Coordination to Dirhodium Complexes on Reactivity and Selectivity in C\\u2013H Insertion Reactions: A Computational Study
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Density functional theory calculations were used to systematically explore the effects of axial liga...
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作 者：
Croix Laconsay;Anna ...
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Cationic DABCO-based Catalyst for Site-Selective C\\u2212H Alkylation via Photoinduced Hydrogen-Atom Transfer
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A novel class of hydrogen-atom transfer (HAT) catalysts based on the readily available and tunable 1...
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Akira Matsumoto;Keij...
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Direct and indirect role of Fe doping in NiOOH monolayer for water oxidation catalysis
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The oxygen evolution reaction (OER) activity of pristine NiOOH is enhanced by doping with Fe. Howeve...
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Manish Kumar;Varadha...
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Co@CoO: a Unique Catalyst for Hydrogenolysis of Biomass-derived 5-Hydroxymethylfurfural to 2,5-Dimethylfuran
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The development of precious-metal-free catalysts to promote the sustainable production of fuels and ...
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Yanqin Wang;Shuang X...
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Direct Synthesis of Vinylene Carbonates from Aromatic Aldehydes
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Substituted vinylene carbonates were directly prepared from aromatic aldehydes following a one-pot B...
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Nicolas Duguet;Killi...
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Radical Perfluoroalkylation Enabled by a Catalytically Generated Halogen Bonding Complex and Visible Light Irradiation
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Despite the many recent advances in exploiting stoichiometric charge-transfer complexes in visible l...
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Spencer Pitre;Tarann...
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Composition and electronic structure of Mn3O4 and Co3O4\\ncathodes in zinc/air batteries: a DFT study
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The surface structures of promising cathode materials for zinc-air batteries, Mn3O4 and Co3O4, have ...
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作 者：
Axel Gross;Fernanda ...
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Replacing Chemical Intuition by Machine Learning: a Mixed Design of Experiments - Reinforcement Learning Approach to the Construction of Training Sets for Model Hamiltonians
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Model Hamiltonians based on the so-called cluster expansion (CE), which consist of a linear fit of p...
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作 者：
Ruben Staub;Stephan ...
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Dual-functional cobalt catalyst enables electrocatalytic allylic C\\u2013H alkylation
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Transition metal-catalyzed allylic substitution reactions of pre-activated allylation agents with nu...
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Hai-Chao Xu;Ming Che...
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Aerobic Oxidation Reactivity of Well-Defined CoII and CoIII Aminophenol Complexes
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This article describes the synthesis and reactivity studies of three cobalt complexes bearing aminop...
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作 者：
Jessica Hoover;Jiaqi...
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