Kazunari Yoshizawa 研究室

主宰者：Kazunari Yoshizawa

京都大学

AI 要約（直近 5 年の研究成果）

吉澤研究室では、化学反応の仕組みを計算機を使って理論的に解明し、それに基づいて新しい材料や触媒を開発する研究を展開しています。主な研究対象は、窒素やメタン、二酸化炭素といった環境に豊富に存在する分子の有効活用、および接着剤や樹脂などの耐久性向上です。計算化学的手法（密度汎関数理論など）を用いて、原子や分子がどのように反応するか、どのような力が働いているかを詳しく調べています。特に力を入れている分野は、金属錯体を触媒として用いた化学反応の開発です。例えば、モリブデン錯体やルテニウム錯体を使い、常温・常圧に近い温和な条件下で窒素からアンモニアを合成する反応、あるいは水を酸化して酸素を発生させる反応などの実現を目指しています。また、エポキシ樹脂や接着剤が環境中でどのように劣化するか、あるいはバイオミメティック（生物模倣型）接着材がどのようにして強く吸着するかといった課題についても、理論計算と実験を組み合わせながら研究を進めています。これらの成果は、サステイナブル社会の実現に向けた材料科学と化学の融合を目指すものです。

※ AI（Claude）が、公開されている論文要旨から研究の問い・手法・主要な発見を事実情報として抽出・再構成して自動生成しています。誤りを含む可能性があるため、正確性は研究室公式情報でご確認ください。

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研究成果（100 件）

[2026] Theoretical Study on the Degradation Mechanism of Epoxy Resin: Homolysis, Hydrolysis, and Acidic Hydrolysis of Chemical Bonds
DOI: https://doi.org/10.1021/acs.jpcb.6c00955
[2025] Redox-active tin( <scp>ii</scp> ) complexes with sterically demanding o -phenylenediamido ligands and their reactivity with organic azides
DOI: https://doi.org/10.1039/d5dt00100e
[2025] Modification of Alkylpyridine Ligands in the Reactions of Osmium(III) Complexes with Anions
DOI: https://doi.org/10.1021/acs.inorgchem.5c04016
[2025] A DFT Study of Catechol Polymer Adhesion onto γ-Alumina (110) Surfaces
DOI: https://doi.org/10.1021/acs.langmuir.5c02791
[2025] Catalytic Reduction of Dinitrogen via Hydroboration
DOI: https://doi.org/10.1021/jacs.5c07294
[2025] Photoinduced Nitrite Reduction to NO: Closing the Cycle with Dinuclear Ruthenium Complexes
DOI: https://doi.org/10.1021/acsomega.5c02559
[2025] Cooperative Ammonia Formation Catalyzed by Molybdenum and Samarium Complexes
DOI: https://doi.org/10.1002/anie.202507061
[2025] Cooperative Ammonia Formation Catalyzed by Molybdenum and Samarium Complexes
DOI: https://doi.org/10.1002/ange.202507061
[2025] Mechanistic Insights into the Aerobic Oxidation of Methane to Formaldehyde over Cu–Zeolite
DOI: https://doi.org/10.1021/acs.organomet.5c00108
[2025] Understanding the transition from reversed to conventional conductance decay in single-molecule wires from the effective Hamiltonian and frontier orbital perspective
DOI: https://doi.org/10.1093/bulcsj/uoaf040

続きを表示（残り 90 件）

[2025] Theoretical Study of Imide Formation in Nitrogen Fixation Catalyzed by Molybdenum Complex Bearing PCP-Type Pincer Ligand with Metallocenes
DOI: https://doi.org/10.1021/acs.inorgchem.5c00695
[2025] Mechanistic Insight into Water Oxidation Catalysis by a Mononuclear Ruthenium Complex
DOI: https://doi.org/10.1021/acs.inorgchem.5c00138
[2025] Photosynthesis of NH 3 from NO 3 − Using CH 4 in Homogenous Rhenium Catalysis
DOI: https://doi.org/10.1002/anie.202423543
[2025] Photosynthesis of NH 3 from NO 3 − Using CH 4 in Homogenous Rhenium Catalysis
DOI: https://doi.org/10.1002/ange.202423543
[2025] Reactivity of a molybdenum–nitride complex bearing an NHC-based PCP-type pincer ligand toward unsaturated substrates
DOI: https://doi.org/10.1039/d5dt02036k
[2025] Efficient Near‐Infrared‐Light‐Driven H2 Production with Salts of a Diprotonated Saddle‐Distorted Porphyrin as Photosensitizers
DOI: https://doi.org/10.1002/cptc.202500009
[2024] Effect of Condensed Water at an Alumina/Epoxy Resin Interface on Curing Reaction
DOI: https://doi.org/10.1021/acs.langmuir.4c01081
[2024] Electronic Interaction of Epoxy Resin with Copper at the Adhered Interface
DOI: https://doi.org/10.1021/acs.langmuir.4c00711
[2024] Publisher Correction: Ready-to-transfer two-dimensional materials using tunable adhesive force tapes
DOI: https://doi.org/10.1038/s41928-024-01170-8
[2024] Polar Crystals Using Molecular Chirality: Pseudosymmetric Crystallization toward Polarization Switching Materials
DOI: https://doi.org/10.1021/jacs.4c02882
[2024] Computational screening of PCP-type pincer ligands for Mo-catalyzed nitrogen fixation
DOI: https://doi.org/10.1093/bulcsj/uoae041
[2024] Rutile-type metal dioxide (110) surfaces for the cyclic oxidation of methane to methanol
DOI: https://doi.org/10.1039/d4ma00827h
[2024] Theoretical Insights into the Carbon Linker Length Effects on the Radical Scavenging Activity of Curcumin
DOI: https://doi.org/10.11113/mjfas.v20n1.3245
[2024] Ready-to-transfer two-dimensional materials using tunable adhesive force tapes
DOI: https://doi.org/10.1038/s41928-024-01121-3
[2024] Solvatochromism of a saddle-distorted cationic Zn(II)-porphyrin complex
DOI: https://doi.org/10.1142/s108842462450007x
[2024] Efficient Synthesis and Structural Analysis of Chiral 4,4′‐Biazulene
DOI: https://doi.org/10.1002/chem.202400098
[2024] A rhodium( <scp>ii</scp> )/rhodium( <scp>iii</scp> ) redox couple for C–H bond amination with alkylazides: a rhodium( <scp>iii</scp> )–nitrenoid intermediate with a tetradentate [14]-macrocyclic ligand
DOI: https://doi.org/10.1039/d3dt03429a
[2024] Photocatalytic Substrate Oxidation Catalyzed by a Ruthenium(II) Complex with a Phenazine Moiety as the Active Site Using Dioxygen as a Terminal Oxidant
DOI: https://doi.org/10.1021/jacs.4c09962
[2024] The Effect of Intramolecular Proton Transfer on the Mechanism of NO Reduction to N2O by a Copper Complex: A DFT Study
DOI: https://doi.org/10.1021/acs.inorgchem.4c03619
[2024] σ Interference: Through-Space and Through-Bond Dichotomy
DOI: https://doi.org/10.1021/jacs.4c09771
[2024] Density Functional Theory Study of Adhesion Mechanism between Epoxy Resins Cured with 4,4′-Diaminodiphenyl Sulfone and 4,4′-Diaminodiphenylmethane and Carboxyl Functionalized Carbon Fiber
DOI: https://doi.org/10.1021/acs.langmuir.4c02473
[2024] (PNCP)Ir vs (PNNP)Ir: Neutral Iridium Complex for Direct Hydrogenation of Carboxylic Acids
DOI: https://doi.org/10.1021/acs.organomet.4c00355
[2024] Ferrocenyl PNNP Ligands-Controlled Chromium Complex-Catalyzed Photocatalytic Reduction of CO2 to Formic Acid
DOI: https://doi.org/10.1021/jacs.4c03683
[2024] Synthesis and Reactivity of Iron-Oxocyclohexadienyl Complexes toward Proton-Coupled Electron Transfer
DOI: https://doi.org/10.1021/acs.organomet.4c00286
[2024] Thiourea as a “Polar Hydrophobic” Hydrogen-Bonding Motif: Application to Highly Durable All-Underwater Adhesion
DOI: https://doi.org/10.1021/jacs.4c07515
[2024] Surface treatment of poly(p-phenylene sulfide) and its impact on adhesion of epoxy resin: Theoretical insights
DOI: https://doi.org/10.1016/j.cplett.2024.141370
[2023] Intramolecular Hiyama Coupling: Synthesis of 1,8,13‐Trisubstituted Chiral Triptycenes with Three Different Substituents by Intramolecular Substituent Transfer
DOI: https://doi.org/10.1002/chem.202300988
[2023] Elucidating the Effects of Chemisorbed Water Molecules on the Adhesive Interactions of Epoxy Resin to γ-Alumina Surfaces
DOI: https://doi.org/10.1021/acs.langmuir.3c02883
[2023] Neutral Nazarov reaction using protic solvents as activators
DOI: https://doi.org/10.1093/bulcsj/uoad014
[2023] Hückel Molecular Orbital Analysis for Stability and Instability of Stacked Aromatic and Stacked Antiaromatic Systems
DOI: https://doi.org/10.1021/acs.joc.3c01167
[2023] Frontispiz: Catalytic Activity of Molybdenum Complexes Bearing PNP‐Type Pincer Ligand toward Ammonia Formation
DOI: https://doi.org/10.1002/ange.202384361
[2023] Mechanisms of Co2L8 (L = CO, CNR)-Catalyzed Hydrosilylation of Alkenes: A Theoretical Study
DOI: https://doi.org/10.1021/acs.organomet.3c00279
[2023] Enhancement of Reactivity of a RuIV–Oxo Complex in Oxygen-Atom-Transfer Catalysis by Hydrogen-Bonding with Amide Moieties in the Second Coordination Sphere
DOI: https://doi.org/10.1021/jacsau.3c00377
[2023] Concepts of Computational Approach to Explore Heterogeneous Catalysts for Direct Methane Conversion
DOI: https://doi.org/10.1002/cctc.202201488
[2023] Stepwise Sulfite Reduction on a Dinuclear Ruthenium Complex Leading to Hydrogen Sulfide
DOI: https://doi.org/10.1021/jacs.3c07248
[2023] Complexation‐Triggered Fluctuation of π‐Conjugation on an Antiaromatic Dicyanoanthracene Dianion
DOI: https://doi.org/10.1002/chem.202302550
[2023] Mechanistic Study of Reduction of Nitrite to NO by the Copper(II) Complex: Different Concerted Proton–Electron Transfer Reactivity between Nitrite and Nitro Complexes
DOI: https://doi.org/10.1021/acs.inorgchem.3c01383
[2023] Exploring Metal Nanocluster Catalysts for Ammonia Synthesis Using Informatics Methods: A Concerted Effort of Bayesian Optimization, Swarm Intelligence, and First-Principles Computation
DOI: https://doi.org/10.1021/acsomega.3c03456
[2023] Catalytic Activity of Molybdenum Complexes Bearing PNP‐Type Pincer Ligand toward Ammonia Formation
DOI: https://doi.org/10.1002/anie.202306631
[2023] Catalytic Activity of Molybdenum Complexes Bearing PNP‐Type Pincer Ligand toward Ammonia Formation
DOI: https://doi.org/10.1002/ange.202306631
[2023] Catalytic Oxidation of Methane by Wild-Type Cytochrome P450BM3 with Chemically Evolved Decoy Molecules
DOI: https://doi.org/10.1021/acscatal.3c01158
[2023] Effect of Macrocycles on the Photochemical and Electrochemical Properties of Cobalt-Dehydrocorrin Complex: Formation and Investigation of Co(I) Species
DOI: https://doi.org/10.1021/acs.inorgchem.3c00882
[2023] Cover Feature: Intramolecular Hiyama Coupling: Synthesis of 1,8,13‐Trisubstituted Chiral Triptycenes with Three Different Substituents by Intramolecular Substituent Transfer (Chem. Eur. J. 39/2023)
DOI: https://doi.org/10.1002/chem.202301655
[2023] Density Functional Theory Studies of the Direct Conversion of Methane to Methanol Using O2 on Graphitic MN4G-BN (M = Fe, Co, Cu) and CuN4G-PN Single-Atom Catalysts
DOI: https://doi.org/10.1021/acsanm.3c00156
[2023] Molecular Understanding of Adhesion of Epoxy Resin to Graphene and Graphene Oxide Surfaces in Terms of Orbital Interactions
DOI: https://doi.org/10.1021/acs.langmuir.3c00262
[2023] Selective methane oxidation by molecular iron catalysts in aqueous medium
DOI: https://doi.org/10.1038/s41586-023-05821-2
[2023] Frontier Orbital Views of Stacked Aromaticity
DOI: https://doi.org/10.1021/acs.jpca.3c00360
[2023] Catalytic production of ammonia from dinitrogen employing molybdenum complexes bearing N-heterocyclic carbene-based PCP-type pincer ligands
DOI: https://doi.org/10.1038/s44160-023-00292-9
[2023] Coordination Structure of Samarium Diiodide in a Tetrahydrofuran–Water Mixture
DOI: https://doi.org/10.1021/acs.inorgchem.2c03752
[2023] Stacking of a Cofacially Stacked Iron Phthalocyanine Dimer on Graphite Achieved High Catalytic CH 4 Oxidation Activity Comparable to That of pMMO
DOI: https://doi.org/10.1021/jacsau.2c00618
[2023] Extraordinary Acceleration of an Electrophilic Reaction Driven by the Polar Surface of 2D Aluminosilicate Nanosheets
DOI: https://doi.org/10.1002/smll.202205857
[2023] Design, synthesis and reactivity of dimolybdenum complex bearing quaterphenylene-bridged pyridine-based PNP-type pincer ligand
DOI: https://doi.org/10.1039/d3dt02887a
[2023] Site-selective radical reactions of kinetically stable open-shell singlet diradicaloid difluorenoheteroles with tributyltin hydride and azo-based radical initiators
DOI: https://doi.org/10.1039/d3sc00381g
[2023] Mechanistic origins of accelerated hydrogenation of mixed alkylaromatics by synchronised adsorption over Rh/SiO 2
DOI: https://doi.org/10.1039/d3re00032j
[2023] Molecular Science of Adhesion: Approach from First-Principles Calculation
DOI: https://doi.org/10.3175/molsci.17.a0129
[2022] Graph-theoretical exploration of the relation between conductivity and connectivity in heteroatom-containing single-molecule junctions
DOI: https://doi.org/10.1063/5.0083486
[2022] Heterointerface Created on Au‐Cluster‐Loaded Unilamellar Hydroxide Electrocatalysts as a Highly Active Site for the Oxygen Evolution Reaction
DOI: https://doi.org/10.1002/adma.202110552
[2022] Catalytic Reduction of Dinitrogen into Ammonia and Hydrazine by Using Chromium Complexes Bearing PCP‐Type Pincer Ligands**
DOI: https://doi.org/10.1002/chem.202200557
[2022] Shear adhesive strength between epoxy resin and copper surfaces: a density functional theory study
DOI: https://doi.org/10.1039/d2cp03354b
[2022] Synthesis, redox properties, and catalytic hydrogen gas generation of porphycene cobalt complexes
DOI: https://doi.org/10.1142/s108842462250016x
[2022] Topology Dictates Magnetic and Conductive Properties of a π-Stacked System: Insight into Possible Coexistence of Magnetic and Conductive Systems
DOI: https://doi.org/10.1021/acs.jpcc.1c10502
[2022] Spontaneous Assembly and Three‐Dimensional Stacking of Antiaromatic 5,15‐Dioxaporphyrin on HOPG
DOI: https://doi.org/10.1002/anie.202212726
[2022] Theoretical Study on the Conduction Properties of π-Stacked Single-Molecule Junctions with Stacked Aromaticity
DOI: https://doi.org/10.2477/jccj.2023-0002
[2022] Homogeneous catalyst modifier for alkyne semi-hydrogenation: systematic screening in an automated flow reactor and computational study on mechanisms
DOI: https://doi.org/10.1039/d2re00147k
[2022] Mechanistic study on reduction of nitric oxide to nitrous oxide using a dicopper complex
DOI: https://doi.org/10.1039/d2dt00275b
[2022] Light-driven oxidation of CH 4 to C 1 chemicals catalysed by an organometallic Ru complex with O 2
DOI: https://doi.org/10.1039/d2ra01772e
[2022] Importance of steric bulkiness of iridium photocatalysts with PNNP tetradentate ligands for CO 2 reduction
DOI: https://doi.org/10.1039/d2cc01701f
[2022] Coordination-Induced Trigger for Activity: N-Heterocyclic Carbene-Decorated Ceria Catalysts Incorporating Cr and Rh with Activity Induction by Surface Adsorption Site Control
DOI: https://doi.org/10.1021/jacs.2c07290
[2022] Low-temperature selective oxidation of methane to methanol over a platinum oxide
DOI: https://doi.org/10.1039/d2cc05351a
[2022] Catalytic nitrogen fixation using visible light energy
DOI: https://doi.org/10.1038/s41467-022-34984-1
[2022] Exploring the Optimal Alloy for Nitrogen Activation by Combining Bayesian Optimization with Density Functional Theory Calculations
DOI: https://doi.org/10.1021/acsomega.2c05988
[2022] A Computational Study on the Mechanism of Catalytic Cyclopropanation Reaction with Cobalt N-Confused Porphyrin: The Effects of Inner Carbon and Intramolecular Axial Ligand
DOI: https://doi.org/10.3390/molecules27217266
[2022] Direct synthesis of cyanate anion from dinitrogen catalysed by molybdenum complexes bearing pincer-type ligand
DOI: https://doi.org/10.1038/s41467-022-33809-5
[2022] Spontaneous Assembly and Three‐Dimensional Stacking of Antiaromatic 5,15‐Dioxaporphyrin on HOPG
DOI: https://doi.org/10.1002/ange.202212726
[2022] Oxidative Addition of Methane and Reductive Elimination of Ethane and Hydrogen on Surfaces: From Pure Metals to Single Atom Alloys
DOI: https://doi.org/10.1021/jacs.2c08787
[2022] Preparation and Reactivity of Rhenium–Nitride Complexes Bearing PNP-Type Pincer Ligands toward Nitrogen Fixation
DOI: https://doi.org/10.1021/acs.organomet.2c00312
[2022] Adsorption Site Preference Determined by Triangular Topology: Application of the Method of Moments to Transition Metal Surfaces
DOI: https://doi.org/10.1021/acs.jpcc.2c04656
[2022] Toward Computational Screening of Bimetallic Alloys for Methane Activation: A Case Study of MgPt Alloy
DOI: https://doi.org/10.1021/acscatal.2c01601
[2022] Mechanistic Study for the Reaction of B12 Complexes with m-Chloroperbenzoic Acid in Catalytic Alkane Oxidations
DOI: https://doi.org/10.1021/acs.inorgchem.2c01174
[2022] Theoretical Study on the Contribution of Interfacial Functional Groups to the Adhesive Interaction between Epoxy Resins and Aluminum Surfaces
DOI: https://doi.org/10.1021/acs.langmuir.2c00529
[2022] Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study
DOI: https://doi.org/10.1021/acsomega.2c01544
[2022] Cover Feature: Catalytic Reduction of Dinitrogen into Ammonia and Hydrazine by Using Chromium Complexes Bearing PCP‐Type Pincer Ligands (Chem. Eur. J. 25/2022)
DOI: https://doi.org/10.1002/chem.202200964
[2022] Heterointerface Created on Au‐Cluster‐Loaded Unilamellar Hydroxide Electrocatalysts as a Highly Active Site for the Oxygen Evolution Reaction (Adv. Mater. 16/2022)
DOI: https://doi.org/10.1002/adma.202270123
[2022] Synthesis and Reactivity of Cobalt–Dinitrogen Complexes Bearing Anionic PCP-Type Pincer Ligands toward Catalytic Silylamine Formation from Dinitrogen
DOI: https://doi.org/10.1021/acs.inorgchem.2c00234
[2022] Catalytic Reduction of Dinitrogen to Ammonia and Hydrazine Using Iron–Dinitrogen Complexes Bearing Anionic Benzene-Based PCP-Type Pincer Ligands
DOI: https://doi.org/10.1246/bcsj.20220048
[2021] Augmented Self‐Association by Electrostatic Forces in Thienopyrrole‐Fused Thiadiazoles that Contain an Ester instead of an Ether Linker
DOI: https://doi.org/10.1002/asia.202101341
[2021] C(sp 3 )–H bond activation by the carboxylate-adduct of osmium tetroxide (OsO 4 )
DOI: https://doi.org/10.1039/d1dt03819b
[2021] Theoretical Investigation into Selective Benzene Hydroxylation by Ruthenium-Substituted Keggin-Type Polyoxometalates
DOI: https://doi.org/10.1021/acs.inorgchem.1c02605
[2021] Hydroboration and Hydrosilylation of a Molybdenum–Nitride Complex Bearing a PNP-Type Pincer Ligand
DOI: https://doi.org/10.1021/acs.organomet.1c00597
[2021] Molecular Dynamics Study on the Thermal Aspects of the Effect of Water Molecules at the Adhesive Interface on an Adhesive Structure
DOI: https://doi.org/10.1021/acs.langmuir.1c02653

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AI 要約（直近 5 年の研究成果）

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研究成果（100 件）

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