Works by Hirao, Hajime
Results: 96
Titelbild: Direct Atomic‐Level Imaging of Zeolites: Oxygen, Sodium in Na‐LTA and Iron in Fe‐MFI (Angew. Chem. 44/2020).
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 44, p. 19529, doi. 10.1002/ange.202011447
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- Article
Direct Atomic‐Level Imaging of Zeolites: Oxygen, Sodium in Na‐LTA and Iron in Fe‐MFI.
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- Angewandte Chemie, 2020, v. 132, n. 44, p. 19678, doi. 10.1002/ange.202006122
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- Article
Copper‐Catalyzed Asymmetric Arylation of N‐Heteroaryl Aldimines: Elementary Step of a 1,4‐Insertion.
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- Angewandte Chemie, 2019, v. 131, n. 9, p. 2731, doi. 10.1002/ange.201812646
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- Article
Facile Activation of Homoatomic σ Bonds in White Phosphorus and Diborane by a Diboraallene.
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- Angewandte Chemie, 2018, v. 130, n. 48, p. 15917, doi. 10.1002/ange.201808357
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- Article
Dioxygen binding to Fe-MOF-74: microscopic insights from periodic QM/MM calculations.
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- Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1144, doi. 10.1139/cjc-2016-0284
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- Article
The Dual Roles of Phenylenediamines: Using their Voltammetric Behavior to Measure the Hydrogen Donor and Acceptor Abilities of Alcohols in Acetonitrile.
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- ChemPhysChem, 2017, v. 18, n. 24, p. 3562, doi. 10.1002/cphc.201700976
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- Article
Cover Feature: The Dual Roles of Phenylenediamines: Using their Voltammetric Behavior to Measure the Hydrogen Donor and Acceptor Abilities of Alcohols in Acetonitrile (ChemPhysChem 24/2017).
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- ChemPhysChem, 2017, v. 18, n. 24, p. 3506, doi. 10.1002/cphc.201701292
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- Article
Using Voltammetry to Measure the Relative Hydrogen-Bonding Strengths of Pyridine and Its Derivatives in Acetonitrile.
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- ChemPhysChem, 2017, v. 18, n. 16, p. 2250, doi. 10.1002/cphc.201700560
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- Article
Measuring the Relative Hydrogen-Bonding Strengths of Alcohols in Aprotic Organic Solvents.
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- ChemPhysChem, 2015, v. 16, n. 1, p. 160, doi. 10.1002/cphc.201402693
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- Article
Nickel‐Catalyzed Enantioconvergent Allenylic Amination of Allenols Activated by Hydrogen‐Bonding Interaction with Methanol.
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- Angewandte Chemie, 2024, v. 136, n. 40, p. 1, doi. 10.1002/ange.202410743
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- Article
A Two-State Reactivity Model Explains Unusual Kinetic Isotope Effect Patterns in CH Bond Cleavage by Nonheme Oxoiron(IV) Complexes.
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- Angewandte Chemie International Edition, 2009, v. 48, n. 7, p. 1291, doi. 10.1002/anie.200804029
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- Article
Which Oxidant is Really Responsible for Sulfur Oxidation by Cytochrome P450?
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- Angewandte Chemie International Edition, 2008, v. 47, n. 43, p. 8148, doi. 10.1002/anie.200890215
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- Article
Experiment and Theory Reveal the Fundamental Difference between Two-State and Single-State Reactivity Patterns in Nonheme Fe<sup>IV</sup>O versus Ru<sup>IV</sup>O Oxidants.
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- Angewandte Chemie International Edition, 2008, v. 47, n. 18, p. 3356, doi. 10.1002/anie.200705880
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- Article
Which Oxidant Is Really Responsible for Sulfur Oxidation by Cytochrome P450?
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- Angewandte Chemie International Edition, 2007, v. 46, n. 43, p. 8168, doi. 10.1002/anie.200702867
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- Article
QM/MM theoretical study of the pentacoordinate Mn(III) and resting states of manganese-reconstituted cytochrome P450<sub>cam</sub>.
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- Journal of Biological Inorganic Chemistry (JBIC), 2008, v. 13, n. 4, p. 521, doi. 10.1007/s00775-007-0340-9
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- Article
Controllable multiple-step configuration transformations in a thermal/photoinduced reaction.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-30597-w
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- Article
Energy Decomposition Analysis of the Nature of Coordination Bonding at the Heme Iron Center in Cytochrome P450 Inhibition.
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- Chemistry - An Asian Journal, 2022, v. 17, n. 13, p. 1, doi. 10.1002/asia.202200360
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- Article
Energy Decomposition Analysis of the Nature of Coordination Bonding at the Heme Iron Center in Cytochrome P450 Inhibition.
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- Chemistry - An Asian Journal, 2022, v. 17, n. 13, p. 1, doi. 10.1002/asia.202200360
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- Article
Nickel‐Catalyzed Enantioconvergent Allenylic Amination of Allenols Activated by Hydrogen‐Bonding Interaction with Methanol.
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- Angewandte Chemie International Edition, 2024, v. 63, n. 40, p. 1, doi. 10.1002/anie.202410743
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- Article
Analytical hessian fitting schemes for efficient determination of force-constant parameters in molecular mechanics.
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- Journal of Computational Chemistry, 2018, v. 39, n. 6, p. 307, doi. 10.1002/jcc.25100
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- Article
A reaction mode of carbene-catalysed aryl aldehyde activation and induced phenol OH functionalization.
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- Nature Communications, 2017, v. 8, n. 5, p. 15598, doi. 10.1038/ncomms15598
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- Article
Bisguanidinium dinuclear oxodiperoxomolybdosulfate ion pair-catalyzed enantioselective sulfoxidation.
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- Nature Communications, 2016, v. 7, n. 11, p. 13455, doi. 10.1038/ncomms13455
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- Article
Ambiphilic boron in 1,4,2,5-diazadiborinine.
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- Nature Communications, 2016, v. 7, n. 6, p. 11871, doi. 10.1038/ncomms11871
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- Article
Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: density functional and ONIOM study and principal component analysis.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2227, doi. 10.1007/s00894-011-1227-9
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- Article
Spectral features of the ferrous–CO complex in cytochrome P450: a revisit using TDDFT calculations.
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- Journal of Biological Inorganic Chemistry (JBIC), 2023, v. 28, n. 1, p. 57, doi. 10.1007/s00775-022-01985-w
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- Article
Co-H interaction inspired alternate coordination geometries of biologically important cob(I)alamin: possible structural and mechanistic consequences for methyltransferases.
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- Journal of Biological Inorganic Chemistry (JBIC), 2012, v. 17, n. 7, p. 1107, doi. 10.1007/s00775-012-0924-x
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- Article
Enhancing the high-spin reactivity in C-H bond activation by Iron (IV)-Oxo species: insights from paclitaxel hydroxylation by CYP2C8.
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- Frontiers in Chemistry, 2024, p. 1, doi. 10.3389/fchem.2024.1471741
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- Article
Enhancing the high-spin reactivity in C-H bond activation by Iron (IV)-Oxo species: insights from paclitaxel hydroxylation by CYP2C8.
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- Frontiers in Chemistry, 2024, p. 1, doi. 10.3389/fchem.2024.1471741
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- Article
Enhancing the high-spin reactivity in C-H bond activation by Iron (IV)-Oxo species: insights from paclitaxel hydroxylation by CYP2C8.
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- Frontiers in Chemistry, 2024, p. 01, doi. 10.3389/fchem.2024.1471741
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- Article
Fluorescein-Containing Superoxide Probes with a Modular Copper-Based Trigger.
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- ChemPlusChem, 2020, v. 85, n. 4, p. 653, doi. 10.1002/cplu.202000059
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- Article
Molecular weight fractionation by confinement of polymer in one-dimensional pillar[5]arene channels.
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- Nature Communications, 2019, v. 10, n. 1, p. 1, doi. 10.1038/s41467-019-08372-1
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- Article
Cover Picture: Direct Atomic‐Level Imaging of Zeolites: Oxygen, Sodium in Na‐LTA and Iron in Fe‐MFI (Angew. Chem. Int. Ed. 44/2020).
- Published in:
- Angewandte Chemie International Edition, 2020, v. 59, n. 44, p. 19361, doi. 10.1002/anie.202011447
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- Publication type:
- Article
Direct Atomic‐Level Imaging of Zeolites: Oxygen, Sodium in Na‐LTA and Iron in Fe‐MFI.
- Published in:
- Angewandte Chemie International Edition, 2020, v. 59, n. 44, p. 19510, doi. 10.1002/anie.202006122
- By:
- Publication type:
- Article
Copper‐Catalyzed Asymmetric Arylation of N‐Heteroaryl Aldimines: Elementary Step of a 1,4‐Insertion.
- Published in:
- Angewandte Chemie International Edition, 2019, v. 58, n. 9, p. 2705, doi. 10.1002/anie.201812646
- By:
- Publication type:
- Article
Facile Activation of Homoatomic σ Bonds in White Phosphorus and Diborane by a Diboraallene.
- Published in:
- Angewandte Chemie International Edition, 2018, v. 57, n. 48, p. 15691, doi. 10.1002/anie.201808357
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- Publication type:
- Article
Palladium‐Catalyzed para‐Selective Alkylation of Electron‐Deficient Arenes.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 21, p. 6294, doi. 10.1002/anie.201801967
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- Article
Theoretical Study on the Aliphatic C─H Bond Activation by a Mononuclear Manganese(III) Iodosylbenzene Complex.
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- Bulletin of the Korean Chemical Society, 2021, v. 42, n. 7, p. 1033, doi. 10.1002/bkcs.12300
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- Article
Selective and Catalyst-free Oxidation of D-Glucose to D-Glucuronic acid induced by High-Frequency Ultrasound.
- Published in:
- Scientific Reports, 2017, p. 40650, doi. 10.1038/srep40650
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- Article
The ONIOM method: its foundation and applications to metalloenzymes and photobiology.
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- WIREs: Computational Molecular Science, 2012, v. 2, n. 2, p. 327, doi. 10.1002/wcms.85
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- Article
Correlation diagram approach as a tool for interpreting chemistry: an introductory overview.
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- WIREs: Computational Molecular Science, 2011, v. 1, n. 3, p. 337, doi. 10.1002/wcms.20
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- Article
Partial hessian fitting for determining force constant parameters in molecular mechanics.
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- Journal of Computational Chemistry, 2016, v. 37, n. 26, p. 2349, doi. 10.1002/jcc.24457
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- Article
A reactive bond orbital investigation of the Diels-Alder reaction between 1,3-butadiene and ethylene: Energy decomposition, state correlation diagram, and electron density analyses.
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- Journal of Computational Chemistry, 2008, v. 29, n. 9, p. 1399, doi. 10.1002/jcc.20899
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- Article
Importance of H-Abstraction in the Final Step of Nitrosoalkane Formation in the Mechanism-Based Inactivation of Cytochrome P450 by Amine-Containing Drugs.
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- International Journal of Molecular Sciences, 2013, v. 14, n. 12, p. 24692, doi. 10.3390/ijms141224692
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- Article
Front Cover Picture: Acceptorless and Base-free Dehydrogenation of Cyanohydrin with (η<sup>6</sup>-Arene)halide(Bidentate Phosphine)ruthenium(II) Complex (Adv. Synth. Catal. 19/2017).
- Published in:
- Advanced Synthesis & Catalysis, 2017, v. 359, n. 19, p. 3273, doi. 10.1002/adsc.201701132
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- Article
Acceptorless and Base-free Dehydrogenation of Cyanohydrin with (η<sup>6</sup>-Arene)halide(Bidentate Phosphine)ruthenium(II) Complex.
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- Advanced Synthesis & Catalysis, 2017, v. 359, n. 19, p. 3292, doi. 10.1002/adsc.201700786
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- Article
Synergistic Charge Transfer Effect in Ferrous Heme–CO Bonding within Cytochrome P450.
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- Molecules, 2024, v. 29, n. 4, p. 873, doi. 10.3390/molecules29040873
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- Article
Water Complexes of Cytochrome P450: Insights from Energy Decomposition Analysis.
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- Molecules, 2013, v. 18, n. 6, p. 6782, doi. 10.3390/molecules18066782
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- Article
Host–Guest Complexation Using Pillar[5]arene Crystals: Crystal‐Structure Dependent Uptake, Release, and Molecular Dynamics of an Alkane Guest.
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- Chemistry - A European Journal, 2019, v. 25, n. 10, p. 2378, doi. 10.1002/chem.201900220
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- Article
Front Cover: Host–Guest Complexation Using Pillar[5]arene Crystals: Crystal‐Structure Dependent Uptake, Release, and Molecular Dynamics of an Alkane Guest (Chem. Eur. J. 10/2019).
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- Chemistry - A European Journal, 2019, v. 25, n. 10, p. 2375, doi. 10.1002/chem.201900219
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- Article
Host–Guest Complexation Using Pillar[5]arene Crystals: Crystal‐Structure Dependent Uptake, Release, and Molecular Dynamics of an Alkane Guest.
- Published in:
- Chemistry - A European Journal, 2019, v. 25, n. 10, p. 2497, doi. 10.1002/chem.201805733
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- Article