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Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase

Journal of computational chemistry, 2013-10, Vol.34 (27), p.2389-2397

2013

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Ligand‐assisted Hydride Transfer: A Pivotal Step for CO2 Hydroboration Catalyzed by a Mononuclear Mn(I) PNP Complex

Chemistry, an Asian journal, 2021-09, Vol.16 (17), p.2529-2537

2021

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Water Oxidation Catalyzed by a Bioinspired Tetranuclear Manganese Complex: Mechanistic Study and Prediction

ChemSusChem, 2022-08, Vol.15 (15), p.e202200187-n/a

2022

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Electrocatalytic Water Oxidation by a Dinuclear Copper Complex in a Neutral Aqueous Solution

Angewandte Chemie International Edition, 2015-04, Vol.54 (16), p.4909-4914

International ed. in English, 2015

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Exploring the Cooperation of the Redox Non‐Innocent Ligand and Di‐Cobalt Center for the Water Oxidation Reaction Catalyzed by a Binuclear Complex

ChemSusChem, 2024-10, Vol.17 (19), p.e202400123-n/a

2024

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Controlled partial transfer hydrogenation of quinolines by cobalt-amido cooperative catalysis

Nature communications, 2020-03, Vol.11 (1), p.1249-9, Article 1249

2020

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Quantum Chemical Studies of Mechanisms for Metalloenzymes

Chemical reviews, 2014-04, Vol.114 (7), p.3601-3658

2014

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Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis

ChemSusChem, 2017-11, Vol.10 (22), p.4236-4263

2017

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Iron‐Catalyzed Water Oxidation: O–O Bond Formation via Intramolecular Oxo–Oxo Interaction

Angewandte Chemie International Edition, 2021-05, Vol.60 (22), p.12467-12474

International ed. in English, 2021

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Sequential C−H Methylation Catalyzed by the B12‐Dependent SAM Enzyme TokK: Comprehensive Theoretical Study of Selectivities

Chemistry : a European journal, 2023-02, Vol.29 (7), p.e202202995-n/a

2023

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Mechanistic Insights into the electron‐transfer driven substrate activation by [4Fe‐4S]‐dependent Enzymes

ChemCatChem, 2024-07, Vol.16 (14), p.n/a

2024

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Site‐Selective N‐1 and C‐3 Heteroarylation of Indole with Heteroarylnitriles by Organocatalysis under Visible Light

Angewandte Chemie International Edition, 2022-03, Vol.61 (10), p.e202116421-n/a

International ed. in English, 2022

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Capturing the Role of Phosphate in the Ni‐PY5 Catalyzed Water Oxidation

ChemCatChem, 2020-01, Vol.12 (1), p.219-226

2020

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Mechanistic Insights into the Synergistic Effect of Palladium(0) and Copper(I) on the Selective Transformation of Isocyanate to Indole

Chemistry, an Asian journal, 2023-04, Vol.18 (7), p.e202201259-n/a

2023

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Ring-closing C–O/C–O metathesis of ethers with primary aliphatic alcohols

Nature communications, 2023-04, Vol.14 (1), p.1883-1883, Article 1883

2023

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Mechanistic Insights Into Iron(II) Bis(pyridyl)amine‐Bipyridine Skeleton for Selective CO2 Photoreduction

Angewandte Chemie International Edition, 2021-12, Vol.60 (50), p.26072-26079

International ed. in English, 2021

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QM/MM Study of the Mechanism of the Noncanonical S-Cγ Bond Scission in S-Adenosylmethionine Catalyzed by the CmnDph2 Radical Enzyme

Topics in catalysis, 2022-02, Vol.65 (1-4), p.517-527

2022

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Expanding the Promiscuity of a Copper‐Dependent Oxidase for Enantioselective Cross‐Coupling of Indoles

Angewandte Chemie International Edition, 2023-04, Vol.62 (16), p.e202219034-n/a

International ed. in English, 2023

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Catalytic Atroposelective Electrophilic Amination of Indoles

Angewandte Chemie International Edition, 2022-08, Vol.61 (31), p.e202205159-n/a

International ed. in English, 2022

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Pivotal Role of Geometry Regulation on O−O Bond Formation Mechanism of Bimetallic Water Oxidation Catalysts

Angewandte Chemie International Edition, 2024-02, Vol.63 (9), p.e202317514-n/a

International ed. in English, 2024

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Mechanism of photocatalytic CO2 reduction to HCO2H by a robust multifunctional iridium complex

Dalton transactions : an international journal of inorganic chemistry, 2024-01, Vol.53 (2), p.684-698

2024

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Acylhydrazone Switches: E/Z Stability Reversed by Introduction of Hydrogen Bonds

European journal of organic chemistry, 2018-12, Vol.2018 (48), p.7046-7050

2018

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A Parent Iron Amido Complex in Catalysis of Ammonia Oxidation

Journal of the American Chemical Society, 2022-03, Vol.144 (10), p.4365-4375

2022

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Elucidating the Role of Aqueous Solvent in an Iron‐Based Water Oxidation System by DFT‐based Molecular Simulation

ChemCatChem, 2021-10, Vol.13 (19), p.4251-4259

2021

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Energetics for the Mechanism of Nickel-Containing Carbon Monoxide Dehydrogenase

Inorganic chemistry, 2019-06, Vol.58 (12), p.7931-7938

2019

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Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase

Ligand‐assisted Hydride Transfer: A Pivotal Step for CO2 Hydroboration Catalyzed by a Mononuclear Mn(I) PNP Complex

Water Oxidation Catalyzed by a Bioinspired Tetranuclear Manganese Complex: Mechanistic Study and Prediction

Electrocatalytic Water Oxidation by a Dinuclear Copper Complex in a Neutral Aqueous Solution

Exploring the Cooperation of the Redox Non‐Innocent Ligand and Di‐Cobalt Center for the Water Oxidation Reaction Catalyzed by a Binuclear Complex

Controlled partial transfer hydrogenation of quinolines by cobalt-amido cooperative catalysis

Quantum Chemical Studies of Mechanisms for Metalloenzymes

Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis

Iron‐Catalyzed Water Oxidation: O–O Bond Formation via Intramolecular Oxo–Oxo Interaction

Sequential C−H Methylation Catalyzed by the B12‐Dependent SAM Enzyme TokK: Comprehensive Theoretical Study of Selectivities

Mechanistic Insights into the electron‐transfer driven substrate activation by [4Fe‐4S]‐dependent Enzymes

Site‐Selective N‐1 and C‐3 Heteroarylation of Indole with Heteroarylnitriles by Organocatalysis under Visible Light

Capturing the Role of Phosphate in the Ni‐PY5 Catalyzed Water Oxidation

Mechanistic Insights into the Synergistic Effect of Palladium(0) and Copper(I) on the Selective Transformation of Isocyanate to Indole

Ring-closing C–O/C–O metathesis of ethers with primary aliphatic alcohols

Mechanistic Insights Into Iron(II) Bis(pyridyl)amine‐Bipyridine Skeleton for Selective CO2 Photoreduction

QM/MM Study of the Mechanism of the Noncanonical S-Cγ Bond Scission in S-Adenosylmethionine Catalyzed by the CmnDph2 Radical Enzyme

Expanding the Promiscuity of a Copper‐Dependent Oxidase for Enantioselective Cross‐Coupling of Indoles

Catalytic Atroposelective Electrophilic Amination of Indoles

Pivotal Role of Geometry Regulation on O−O Bond Formation Mechanism of Bimetallic Water Oxidation Catalysts

Mechanism of photocatalytic CO2 reduction to HCO2H by a robust multifunctional iridium complex

Acylhydrazone Switches: E/Z Stability Reversed by Introduction of Hydrogen Bonds

A Parent Iron Amido Complex in Catalysis of Ammonia Oxidation

Elucidating the Role of Aqueous Solvent in an Iron‐Based Water Oxidation System by DFT‐based Molecular Simulation

Energetics for the Mechanism of Nickel-Containing Carbon Monoxide Dehydrogenase

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