Design and Application of a Screening Set for Monophosphine Lig-ands in Metal Catalysis
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In reaction discovery, the search space of discrete reaction parameters such as catalyst structure i...
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Tobias Gensch;Matthe...
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QM/MM study of proton transport process in [FeFe] hydrogenase enzyme
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Di-iron hydrogenases are a class of enzymes that are capable of reducing protons to form molecular h...
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Rakesh Puthenkalathi...
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Graphene Encapsulated Ni@N/C Catalyst for Highly Selec-\\ntive Semi-hydrogenation of Terminal Alkynes
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Although precious transition metals such as palladium, platinum, and iridium have been widely used i...
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作 者：
Jianguo liu;Jiangmin...
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Catalytic Resonance Theory: Negative Dynamic Surfaces for Programmable Catalysts
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Catalysts that change with time via programmed variation of their electronic occupation to accelerat...
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Paul Dauenhauer;M. A...
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Study on the structure vs activity of designed non-precious metal electrocatalysts for CO2 conversion
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The rising level of carbon dioxide (CO2), mainly a consequence of human activities, it is leading to...
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Devis Di Tommaso;Cri...
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Three-Component Coupling of Acyl Fluorides, Silyl Enol Ethers, and Alkynes by P(III)/P(V) Catalysis
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Catalysis by late transition metal complexes is enabled by their facile reversible redox reactivity ...
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Mamoru Tobisu;Hayato...
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Rational design of Two-dimensional Binary Polymers from Hetero Triangulenes for Photocatalytic Water Splitting
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Based on first principles calculations, we report the design of three two-dimensional (2D) binary ho...
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Maximilian Springer;...
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Boosting Palladium Catalyzed Aryl\\u2013Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design
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Although cross coupling reaction with nitroarene as the electrophilic partner has gained high intere...
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Yumiao Ma;Zhaohong W...
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Transfer C-H Borylation of Alkenes under Rh(I)-Catalysis: In-sight into the Mechanism, Selectivity-Control & Synthetic Capacity
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Transfer C-H borylation of alkenes bears the potential to unlock a range of attractive transformatio...
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Pawel Dydio;Lukas Ve...
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Metal-Responsive Regulation of Enzyme Catalysis using Genetically Encoded Chemical Switches
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The design of allosteric regulation in proteins to dynamically control function is a challenge in sy...
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作 者：
Jared C. Lewis;Yasmi...
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