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Synergistic Charge Transfer Effect in Ferrous Heme-CO Bonding within Cytochrome P450

Molecules (Basel, Switzerland), 2024-02, Vol.29 (4), p.873

2024

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The Effects of Protein Environment and Dispersion on the Formation of Ferric-Superoxide Species in myo-Inositol Oxygenase (MIOX): A Combined ONIOM(DFT:MM) and Energy Decomposition Analysis

The journal of physical chemistry. B, 2011-09, Vol.115 (38), p.11278-11285

Hirao, Hajime

2011

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Controllable multiple-step configuration transformations in a thermal/photoinduced reaction

Nature communications, 2022-05, Vol.13 (1), p.2847-2847, Article 2847

2022

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Spectral features of the ferrous–CO complex in cytochrome P450: a revisit using TDDFT calculations

Journal of biological inorganic chemistry, 2023-02, Vol.28 (1), p.57-64

2023

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Ultrafast Luminescent Light-Up Guest Detection Based on the Lock of the Host Molecular Vibration

Journal of the American Chemical Society, 2020-04, Vol.142 (14), p.6690-6697

2020

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Ambiphilic boron in 1,4,2,5-diazadiborinine

Nature communications, 2016-06, Vol.7 (1), p.11871-11871, Article 11871

2016

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Pd-Catalyzed Conversion of Alkynyl‑λ3‑iodanes to Alkenyl‑λ3‑iodanes via Stereoselective 1,2-Iodine(III) Shift/1,1-Hydrocarboxylation

Journal of the American Chemical Society, 2016-07, Vol.138 (29), p.9105-9108

2016

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Reactivity of High-Valent Iron–Oxo Species in Enzymes and Synthetic Reagents: A Tale of Many States

Accounts of chemical research, 2007-07, Vol.40 (7), p.532-542

2007

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Fluorescent Porous Organic Frameworks Containing Molecular Rotors for Size-Selective Recognition

Chemistry of materials, 2016-11, Vol.28 (21), p.7889-7897

2016

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Palladium‐Catalyzed para‐Selective Alkylation of Electron‐Deficient Arenes

Angewandte Chemie International Edition, 2018-05, Vol.57 (21), p.6294-6298

International ed. in English, 2018

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Hydrodehalogenation of Haloarenes by a Sodium Hydride–Iodide Composite

Angewandte Chemie International Edition, 2017-02, Vol.56 (7), p.1840-1844

International ed. in English, 2017

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Pd‐Catalyzed, Ligand‐Enabled Stereoselective 1,2‐Iodine(III) Shift/1,1‐Carboxyalkynylation of Alkynylbenziodoxoles

Chemistry : a European journal, 2017-01, Vol.23 (7), p.1521-1525

2017

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Enhancing the high-spin reactivity in C-H bond activation by Iron (IV)-Oxo species: insights from paclitaxel hydroxylation by CYP2C8

Frontiers in chemistry, 2024-09, Vol.12, p.1471741

2024

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Ferric Superoxide and Ferric Hydroxide Are Used in the Catalytic Mechanism of Hydroxyethylphosphonate Dioxygenase: A Density Functional Theory Investigation

Journal of the American Chemical Society, 2010-12, Vol.132 (50), p.17901-17909

2010

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Molecular weight fractionation by confinement of polymer in one-dimensional pillar[5]arene channels

Nature communications, 2019-01, Vol.10 (1), p.479-479, Article 479

2019

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Gold-Catalyzed Cycloisomerization of 1,6-Diyne Carbonates and Esters to 2,4a-Dihydro‑1H‑fluorenes

Journal of the American Chemical Society, 2013-05, Vol.135 (21), p.7926-7932

2013

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Size-Dependent Catalytic Activity of Palladium Nanoparticles Fabricated in Porous Organic Polymers for Alkene Hydrogenation at Room Temperature

ACS applied materials & interfaces, 2016-06, Vol.8 (24), p.15307-15319

2016

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Separation of Linear and Branched Alkanes Using Host–Guest Complexation of Cyclic and Branched Alkane Vapors by Crystal State Pillar[6]arene

Angewandte Chemie International Edition, 2018-02, Vol.57 (6), p.1592-1595

International ed. in English, 2018

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Enhanced selectivity in mixed matrix membranes for CO2 capture through efficient dispersion of amine-functionalized MOF nanoparticles

Nature energy, 2017-06, Vol.2 (7), Article 17086

2017

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Gold(I)/Gold(III)-Catalyzed Selective Synthesis of N‑Sulfonyl Enaminone Isomers from Sulfonamides and Ynones via Two Distinct Reaction Pathways

Organic letters, 2017-09, Vol.19 (18), p.4734-4737

2017

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The ONIOM method: its foundation and applications to metalloenzymes and photobiology

Wiley interdisciplinary reviews. Computational molecular science, 2012-03, Vol.2 (2), p.327-350

2012

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Water complexes of cytochrome P450: insights from energy decomposition analysis

Molecules (Basel, Switzerland), 2013-06, Vol.18 (6), p.6782-6791

2013

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The First Synthesis of the Sterically Encumbered Adamantoid Phosphazane P4(NtBu)6: Enabled by Mechanochemistry

Angewandte Chemie International Edition, 2016-10, Vol.55 (41), p.12736-12740

International ed. in English, 2016

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Two-State Reactivity in Alkane Hydroxylation by Non-Heme Iron−Oxo Complexes

Journal of the American Chemical Society, 2006-07, Vol.128 (26), p.8590-8606

2006

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Energy Decomposition Analysis of the Protein Environmental Effect: The Case of Cytochrome P450cam Compound I

Chemistry letters, 2011-10, Vol.40 (10), p.1179-1181

Hirao, Hajime

2011

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Synergistic Charge Transfer Effect in Ferrous Heme-CO Bonding within Cytochrome P450

The Effects of Protein Environment and Dispersion on the Formation of Ferric-Superoxide Species in myo-Inositol Oxygenase (MIOX): A Combined ONIOM(DFT:MM) and Energy Decomposition Analysis

Controllable multiple-step configuration transformations in a thermal/photoinduced reaction

Spectral features of the ferrous–CO complex in cytochrome P450: a revisit using TDDFT calculations

Ultrafast Luminescent Light-Up Guest Detection Based on the Lock of the Host Molecular Vibration

Ambiphilic boron in 1,4,2,5-diazadiborinine

Pd-Catalyzed Conversion of Alkynyl‑λ3‑iodanes to Alkenyl‑λ3‑iodanes via Stereoselective 1,2-Iodine(III) Shift/1,1-Hydrocarboxylation

Reactivity of High-Valent Iron–Oxo Species in Enzymes and Synthetic Reagents: A Tale of Many States

Fluorescent Porous Organic Frameworks Containing Molecular Rotors for Size-Selective Recognition

Palladium‐Catalyzed para‐Selective Alkylation of Electron‐Deficient Arenes

Hydrodehalogenation of Haloarenes by a Sodium Hydride–Iodide Composite

Pd‐Catalyzed, Ligand‐Enabled Stereoselective 1,2‐Iodine(III) Shift/1,1‐Carboxyalkynylation of Alkynylbenziodoxoles

Enhancing the high-spin reactivity in C-H bond activation by Iron (IV)-Oxo species: insights from paclitaxel hydroxylation by CYP2C8

Ferric Superoxide and Ferric Hydroxide Are Used in the Catalytic Mechanism of Hydroxyethylphosphonate Dioxygenase: A Density Functional Theory Investigation

Molecular weight fractionation by confinement of polymer in one-dimensional pillar[5]arene channels

Gold-Catalyzed Cycloisomerization of 1,6-Diyne Carbonates and Esters to 2,4a-Dihydro‑1H‑fluorenes

Size-Dependent Catalytic Activity of Palladium Nanoparticles Fabricated in Porous Organic Polymers for Alkene Hydrogenation at Room Temperature

Separation of Linear and Branched Alkanes Using Host–Guest Complexation of Cyclic and Branched Alkane Vapors by Crystal State Pillar[6]arene

Enhanced selectivity in mixed matrix membranes for CO2 capture through efficient dispersion of amine-functionalized MOF nanoparticles

Gold(I)/Gold(III)-Catalyzed Selective Synthesis of N‑Sulfonyl Enaminone Isomers from Sulfonamides and Ynones via Two Distinct Reaction Pathways

The ONIOM method: its foundation and applications to metalloenzymes and photobiology

Water complexes of cytochrome P450: insights from energy decomposition analysis

The First Synthesis of the Sterically Encumbered Adamantoid Phosphazane P4(NtBu)6: Enabled by Mechanochemistry

Two-State Reactivity in Alkane Hydroxylation by Non-Heme Iron−Oxo Complexes

Energy Decomposition Analysis of the Protein Environmental Effect: The Case of Cytochrome P450cam Compound I

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