Theoretical Studies on State Change of Enzymatic and Catalytic Species and Activity Control

• Project Area: Stimuli-responsive Chemical Species for the Creation of Functional Molecules
• Project/Area Number: 24109014
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Kyushu University
• Principal Investigator: Yoshizawa Kazunari 九州大学, 先導物質化学研究所, 教授 (30273486)
• Co-Investigator(Renkei-kenkyūsha): SHIOTA Yoshihito 九州大学, 先導物質化学研究所, 准教授 (70335991)
• Project Period (FY): 2012-06-28 – 2017-03-31
• Project Status: Completed(Fiscal Year 2016)
• Budget Amount: ¥43,810,000 (Direct Cost : ¥33,700,000、Indirect Cost : ¥10,110,000); Fiscal Year 2016 : ¥8,840,000 (Direct Cost : ¥6,800,000、Indirect Cost : ¥2,040,000); Fiscal Year 2015 : ¥8,840,000 (Direct Cost : ¥6,800,000、Indirect Cost : ¥2,040,000); Fiscal Year 2014 : ¥8,840,000 (Direct Cost : ¥6,800,000、Indirect Cost : ¥2,040,000); Fiscal Year 2013 : ¥8,840,000 (Direct Cost : ¥6,800,000、Indirect Cost : ¥2,040,000); Fiscal Year 2012 : ¥8,450,000 (Direct Cost : ¥6,500,000、Indirect Cost : ¥1,950,000)
• Keywords: 量子化学 / 生体関連化学 / 金属酵素 / 電子物性 / 酵素反応 / 触媒

Outline of Final Research Achievements

We have carried out enzymatic and model systems that involve transition metals at the active centers using theoretical calculations. On the basis of large-scale calculations, we considered environmental effects and perturbational effects at the active centers of enzymes. In this study we did collaborative studies with experimental groups about metalloenzymes and model complexes. We demonstrated a spin-state change and electron transfer in proteins are main factors that determine metal-based enzymatic reactions.

Research Products

• [Int'l Joint Research] El-Menoufia University(エジプト)
• [Journal Article] Directional Electron Transfer in Crystals of [CrCo] Dinuclear Complexes Achieved by Chirality-assisted Preparative Method (2017)
  • Author(s): Shinji Kanegawa, Yoshihito Shiota, Soonchul Kang, Kazuyuki Takahashi, Hajime Okajima, Akira Sakamoto, Tatsuya Iwata, Hideki Kandori, Kazunari Yoshizawa, and Osamu Sato
  • Journal Title: J. Am. Chem. Soc. Volume : 138 Pages : 14170-14173
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Electrical conductivity of dithiophene-based diblock molecular Junctions (2017)
  • Author(s): A. El-Nahas, A. Gamea, M. M. El-Hendawy, and K. Yoshizawa
  • Journal Title: Comp. Theoret. Chem. Volume : 1099 Pages : 64-74
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Anisotropic Change in Magnetic Susceptibility of a Dynamic Single Crystal of Cobalt(II) Complex (2017)
  • Author(s): Z.-S. Yao, S.-Q. Wu, Y. Kitagawa, S.-Q. Su, Y.-G. Huang, G.-L. Li, Z.-H. Ni, H. Nojiri, Y. Shiota, K. Yoshizawa, S. Kang, S. Kanegawa, O. Sato
  • Journal Title: Angew. Chem. Int. Ed. Volume : 56 Pages : 717-721
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Acid-Base Properties of a Freebase Form of a Quadruply-Ring-Fused Porphyrin-Stepwise Protonation Induced by Rigid Ring-Fused Structure (2017)
  • Author(s): T. Ishizuka, Y. Saegusa, Y. Shiota, K. Yoshizawa, T. Kojima
  • Journal Title: J. Org. Chem. Volume : 82 (1) Pages : 322-330
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Electrical Conductance and Diode-Like Behavior of Substituted Azulene (2017)
  • Author(s): A. El-Nahas, A. Staykov, K. Yoshizawa
  • Journal Title: Phys. Chem. C Volume : 121 (5) Pages : 2504-2511
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Redox Potentials of Cobalt Corrinoids with Axial Ligands Correlate with Heterolytic Co-C Bond Dissociation Energies (2017)
  • Author(s): Y. Morita, K. Oohora, A. Sawada, T. Kamachi, K. Yoshizawa, T. Hayashi
  • Journal Title: Inorg. Chem. Volume : 56 (4) Pages : 1950-1955
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Synergy of Electrostatic and van der Waals Interactions in the Adhesion of Epoxy Resin with Carbon-Fiber and Glass Surfaces (2017)
  • Author(s): K. Yoshizawa, T. Semoto, S. Hitaoka, C. Higuchi, Y. Shiota, and H. Tanaka
  • Journal Title: Bull. Chem. Soc. Jpn. Volume : 90 Pages : 500-505
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] σ-CAM Mechanisms for the Hydrogenation of Alkenes by cis- and trans-Disilametallacyclic Carbonyl Complexes (M = Fe, Ru, Os): Experimental and Theoretical Studies (2017)
  • Author(s): K. Miyamoto, A. Tahara, Y. Sunada, H. Tutumi, R. Inoue, H. Tanaka, Y. Shiota, K. Yoshizawa, and H. Nagashima
  • Journal Title: Bull. Chem. Soc. Jpn. Volume : 99 Pages : 613-626
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Thermodynamics and Photodynamics of a Monoprotonated Porphyrin Directly Stabilized by Hydrogen Bonding with Polar Protic Solvents (2017)
  • Author(s): W. Suzuki, H. Kotani, T. Ishizuka, K. Ohkubo, Y. Shiota, K. Yoshizawa, S. Fukuzumi, T. Kojima
  • Journal Title: Chemistry-A European Journal Volume : 23 Pages : 4669-4679
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Remarkable Catalytic Activity of Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes Bearing N-Heterocyclic Carbene-Based PCP-Pincer Ligand toward Nitrogen Fixation under Ambient Reaction Conditions (2017)
  • Author(s): A. Eizawa, K. Arashiba, H. Tanaka, S. Kuriyama, Y. Matsuo, K. Nakajima, K. Yoshizawa, Y. Nishibayashi
  • Journal Title: Nature Commun. Volume : 8 Pages : 14874-14874
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Phenylamine-functionalized mesoporous silica supported PdAg nanoparticles: a dual heterogeneous catalyst for the formic acid/CO2-mediated chemical hydrogen delivery/storage (2017)
  • Author(s): Kohsuke Mori, Shinya Masuda, Hiromasa Tanaka, K. Yoshizawa, Michel Che, and Hiromi Yamashita
  • Journal Title: Chem. Commun. Volume : 53 Pages : 4677-4680
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] TiO2-Supported Re as a General and Chemoselective Heterogeneous Catalyst for Hydrogenation of Carboxylic Acids to Alcohols (2017)
  • Author(s): Takashi Toyao, SMAH Siddiki, Abeda. S. Touchy, Wataru Onodera, Kenichi Kon, Yoshitsugu Morita, Takashi Kamachi, Kazunari Yoshizawa, Ken-ichi Shimizu
  • Journal Title: Chemistry-A European journal Volume : 23 Issue : 5 Pages : 1001-1006
  • Publisher: Wiley-Blackwell
  • Year and Date: 2017-01-23
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Persistent four-coordinate iron-centered radical stabilized by π-donation (2016)
  • Author(s): Yusuke Sunada, Shintaro Ishida, Fumiya Hirakawa, Yoshihito Shiota, Kazunari Yoshizawa, Shinji Kanegawa, Osamu Sato, Hideo
  • Journal Title: Chem. Sci. Volume : 7 Pages : 191-198
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Heterometallic FeIII/K coordination polymer with a wide thermal hysteretic spin transition around room temperature (2016)
  • Author(s): S. Kang, Y. Shiota, A. Kariyazaki, S. Kanegawa, K. Yoshizawa, and O. Sato
  • Journal Title: Chem. Eur. J. Volume : 22 Pages : 532-538
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Intraprotein Transmethylation via a CH3-Co(III) Species in Myoglobin Reconstituted with a Cobalt Corrinoid Complex (2016)
  • Author(s): Yoshitsugu Morita, Koji Oohora, Akiyoshi Sawada, Kazuki Doitomi, Jun Ohbayashi, Takashi Kamachi, Kazunari Yoshizawa, Yoshio Hisaeda, and Takashi Hayashi
  • Journal Title: Dalton Trans. Volume : 45 Pages : 3277-3284
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] A New Family of Anionic FeIII Spin Crossover Complexes Featuring a Weak-field N2O4 Coordination Octahedron (2016)
  • Author(s): Kazuyuki Takahashi, Kiko Kawamukai, Mitsunibu Okai, Tomoyuki Mochida, Takahiro Sakurai, Hitoshi Ohta, Takashi Yamamoto, Yasuaki Einaga, Yoshihito Shiota, Kazunari Yoshizawa
  • Journal Title: Chem. Eur. J. Volume : 22 Pages : 1253-1257
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Crystal Structures and Coordination Behavior of Aqua- and Cyano-Co(III) Tetradehydrocorrins in the Heme Pocket of Myoglobin (2016)
  • Author(s): Y. Morita, K. Oohora, E. Mizohata, A. Sawada, T. Kamachi, K. Yoshizawa, T. Inoue, T. Hayashi
  • Journal Title: Inorganic Chemistry Volume : 55 Pages : 1287-1295
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] The chemistry of benzodisilacyclobutenes and benzobis(disilacyclobutene)s: New development of transition-metal-catalyzed reactions, stereochemistry and theoretical studies (2016)
  • Author(s): M. Ishikawa, A. Naka, and K. Yoshizawa
  • Journal Title: Dalton Trans. Volume : 45 Pages : 3210-3235
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Homogeneous Photocatalytic Water Oxidation with a Dinuclear CoIII-Pyridylmethyl amine Complex (2016)
  • Author(s): T. Ishizuka, A. Watanabe, H. Kotani, D. Hong, K. Satonaka, T. Wada, Y. Shiota, K. Yoshizawa, K. Ohara, K. Yamaguchi, S. Kato, S. Fukuzumi, T. Kojima
  • Journal Title: Inorganic Chemistry Volume : 55 Pages : 1154-1164
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Low-Mode Conformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis (2016)
  • Author(s): T. Kamachi, K. Yoshizawa
  • Journal Title: Journal of Chemical Information and Modeling Volume : 56 Pages : 347-353
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Possible Peroxo State of the Dicopper Site of Particulate Methane Monooxygenase from Combined Quantum Mechanics and Molecular Mechanics Calculations (2016)
  • Author(s): S. Itoyama, K. Doitomi, T. Kamachi, Y. Shiota, K. Yoshizawa
  • Journal Title: Inorganic Chemistry Volume : 55 Pages : 2771-2775
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Thermal behavior of benzobis(tetraethyldisilacyclobutene) (2016)
  • Author(s): Akinobu Naka, Kazunari Yoshizawa, Mitsuo Ishikawa
  • Journal Title: Z. Naturforsch. Volume : 71b Pages : 227-230
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Formation and High Reactivity of the anti-Dioxo Form of High- Spin m-Oxodioxodiiron(IV) as the Active Species That Cleaves Strong C (2016)
  • Author(s): Masahito Kodera,* Shin Ishiga, Tomokazu Tsuji, Katsutoshi Sakurai, Yutaka Hitomi, Yoshihito Shiota, P. K. Sajith, Kazunari Yoshizawa, Kaoru Mieda, and Takashi Ogura
  • Journal Title: Chemistry A European Journal Volume : 17 Pages : 1-14
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Superior Thermoelasticity and Shape-Memory Nanopores in a Porous Supramolecular Organic Framework (2016)
  • Author(s): Y.-G. Huang, Y. Shiota, M.-Y. Wu, S.-Q. Su, Z.-S. Yao, S. Kang, S. Kanegawa, G.-L. Li, S.-Q. Wu, T. Kamachi, K. Yoshizawa, M.-C. Hong, and Osamu Sato
  • Journal Title: Nature Commun. Volume : 7 Pages : 11564-11571
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] First-Principals Calculations of Electron Transport Through Azulene (2016)
  • Author(s): A. El-Nahas, A. Staykov, and K. Yoshizawa
  • Journal Title: J. Phys. Chem. C Volume : 120 Pages : 9043-9052
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Interplay between Theory and Experiment for Ammonia Synthesis Catalyzed by Transition Metal Complexes (2016)
  • Author(s): H. Tanaka, Y. Nishibayashi, K. Yoshizawa
  • Journal Title: Acc. Chem. Res. Volume : 49 Pages : 987-995
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Unsymmetircal PNP-Pincer Type Phosphaalkene Ligands Protected by a Fused- Ring Bulky Eind Group: Synthesis and Applications to Rh(I) and Ir(I) Complexes (2016)
  • Author(s): H. Taguchi, D. Sasaki, K. Takeuchi, S. Tsujimoto, T. Matsuo, H. Tanaka, K. Yoshizawa, F. Ozawa
  • Journal Title: Organometallics Volume : 35 Pages : 1526-1533
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Computational Study of Cyclobutane-1,3-diylidene Dicarbenes: Ground-State Spin Multiplicity and New Strategy toward the Synthesis of Bicyclo[1.1.0]but-1(3)-enes (2016)
  • Author(s): Yoshiki Fujita, Manabu Abe, Yoshihito Shiota, Tatsuya Suzuki, and Kazunari Yoshizawa
  • Journal Title: Bull. Chem. Soc. Jpn Volume : 89 Pages : 770-778
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Computational Mutation Study on the Role of Catalytic Residues in Coenzyme B12-Dependent Diol Dehydratase (2016)
  • Author(s): K. Doitomi, T. Kamachi, T. Toraya, and K. Yoshizawa
  • Journal Title: Bull. Chem. Soc. Jpn. Volume : 89 Pages : 955-964
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Catalytic Transformation of Dinitrogen into Ammonia and Hydrazine by Iron-Dinitrogen Complexes Bearing Pincer Ligand (2016)
  • Author(s): S. Kuriyama, K. Arashiba, K. Nakajima, Y. Matsuo, H. Tanaka, K. Ishii, K. Yoshizawa, Y. Nishibayashi
  • Journal Title: Nature Communications Volume : 7 Pages : 12181-12181
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Mechanistic Insights into C-H Oxidations by Ruthenium(III)-Pterin Complexes: Impact of Basicity of the Pterin Ligand and Electron Acceptability of the Metal Center on the Transition States (2016)
  • Author(s): H. Mitome, T. Ishizuka, H. Kotani, Y. Shiota, K. Yoshizawa, T. Kojima
  • Journal Title: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume : 138 Pages : 9508-9520
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] An Azulene-Fused Tetracene Diimide with a Small HOMO-LUMO Gap (2016)
  • Author(s): T. Koide, M. Takesue, T. Murafuji, K. Satomi, Y. Suzuki, J. Kawamata, K. Terai, M. Suzuki, H. Yamada, Y. Shiota, K. Yoshizawa, and F. Tani
  • Journal Title: ChemPlusChem Volume : 2016 Pages : 81-86
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Direct Transformation of Molecular Dinitrogen into Ammonia Catalyzed by Cobalt Dinitrogen Complexes Bearing Anionic PNP Pincer Ligands (2016)
  • Author(s): S. Kuriyama, K. Arashiba, H. Tanaka, Y. Matsuo, K. Nakajima, K. Yoshizawa, Y. Nishibayashi
  • Journal Title: Angew. Chem. Int. Ed. Volume : 55 Pages : 14291-14295
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Azaferrocene-Based PNP-Type Pincer Ligand: Synthesis of Molybdenum, Chromium, and Iron Complexes and Reactivity toward Nitrogen Fixation (2016)
  • Author(s): S. Kuriyama, K. Arashiba, K. Nakajima, H. Tanaka, K. Yoshizawa, Y. Nishibayashi
  • Journal Title: Eur. J. Inorg. Chem. Volume : 2016 Pages : 4856-4861
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] A Ruthenium(III)-Oxyl Complex Bearing Strong Radical Character (2016)
  • Author(s): Y. Shimoyama, T. Ishizuka, H. Kotani, Y. Shiota, K. Yoshizawa, K. Mieda, T. Ogura, T. Okajima, S. Nozawa, T. Kojima
  • Journal Title: Angewandte Chemie International Edition Volume : 55 Pages : 14041-14045
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Push-pull fluorenones and benzazulenequinones: unprecedented regioselective [4 + 2] and [2 + 2] cycloadditions of benzopentalenequinone derivative and alkynes bearing an aniline moiety (2016)
  • Author(s): S. Kato, T. Kijima, Y. Shiota, T. Yoshihara, S. Tobita, K. Yoshizawa, and Y. Nakamura
  • Journal Title: Tetrahedron Lett. Volume : 57 Pages : 4604-4607
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Thermally Induced Intra-Carboxyl Proton Shuttle in a Molecular Rack-and-Pinion Cascade Achieving Macroscopic Crystal Deformation (2016)
  • Author(s): You-Gui Huang, Yoshihito Shiota, Sheng-Qun Su, Shu-Qi Wu, Zi-Shuo Yao, Guo-Ling Li, Shinji Kanegawa, Soonchul Kang, Takashi Kamachi, Kazunari Yoshizawa, Katsuhiko Ariga, Osamu Sato
  • Journal Title: Angew. Chem. Int. Ed. Volume : 55 Pages : 14628-14632
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] A Square Planar Complex of Platinum(0) (2016)
  • Author(s): K. Takeuchi, H. Taguchi, I. Tanigawa, S. Tsujimoto, T. Matsuo, H. Tanaka, K. Yoshizawa, F. Ozawa
  • Journal Title: Angew. Chem. Int. Ed. Volume : 55 Pages : 15347-15350
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Direct Conversion of Methane to Methanol by Metal-Exchanged ZSM-5 Zeolite (Metal = Fe, Co, Ni, and Cu) (2016)
  • Author(s): M. H. Mahyuddin, A. Staykov, Y. Shiota, and K. Yoshizawa
  • Journal Title: ACS Catal. Volume : 6 Pages : 8321-8331
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Theoretical Study of the Catalytic Hydrogenation of Alkenes by a Disilaferracyclic Complex: Can the Fe-Si s-Bond-assisted Activation of H-H Bonds Allow Development of an Efficient Catalysis of Iron? (2016)
  • Author(s): A. Tahara, H. Tanaka, Y. Sunada, Y. Shiota, K. Yoshizawa, and H. Nagashima
  • Journal Title: J. Org. Chem. Volume : 81 Pages : 10900-10911
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Synthesis and Structure of a Water-soluble μ-η1:η1-N2 Dinuclear RuII Complex with a Polyamine Ligand (2016)
  • Author(s): K. Yoshimoto, T. Yatabe, T. Matsumoto, A. Robertson, H. Nakai, H. Tanaka, T. Kamachi, Y. Shiota, K. Yoshizawa, K. Asazawa, H. Tanaka, Seiji Ogo
  • Journal Title: Chemistry Letters Volume : 45 Pages : 149-151
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Energetic Mechanism of Cytochrome c-Cytochrome c Oxidase Electron Transfer Complex Formation under Turnover Conditions Revealed by Mutational Effects and Docking Simulation (2016)
  • Author(s): W. Sato, S. Hitaoka, K. Inoue, M. Imai, T. Saio, T. Uchida, K. Shinzawa-Itoh, S. Yoshikawa, K. Yoshizawa, and K. Ishimori
  • Journal Title: Journal of Biological Chemistry (JBC) Volume : 291 Issue : 29 Pages : 15320-15331
  • Publisher: American Society for Biochemistry and Molecular Biology (ASBMB)
  • Year and Date: 2016-07-15
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] The Role of Coulomb Interactions for Spin Crossover Behaviors and Crystal Structural Transformation in Novel Anionic Fe(III) Complexes from a π-Extended ONO Ligand (2016)
  • Author(s): S. Murata, K. Takahashi, T. Sakurai, H. Ohta, T. Yamamoto, Y. Einaga, Y. Shiota, K. Yoshizawa
  • Journal Title: Crystals Volume : 6 Issue : 5 Pages : 49
  • Publisher: MDPI
  • Year and Date: 2016-05-03
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Selective Carbon Dioxide Adsorption of ε-Keggin-type Zincomolybdate-based Purely-Inorganic 3D Frameworks (2015)
  • Author(s): Z. Zhang, M. Sadakane, S. Noro, T. Maruyama, T. Kamachi, K. Yoshizawa, and W. Ueda
  • Journal Title: J. Mater. Chem. A Volume : 3 Pages : 746-755
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] A Ferromagnetically Coupled Fe42 Cyanide-Bridged Nanocage (2015)
  • Author(s): S. Kang, H. Zheng, T. Liu, K. Hamachi, S. Kanegawa, K. Sugimoto, Y. Shiota, S. Hayami, M. Mito, T. Nakamura, M. Nakano, M. Baker, H. Nojiri, K. Yoshizawa, C. Duan, and O. Sato
  • Journal Title: Nature Communications Volume : 6 Pages : 5955-5955
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Formation and characterization of a reactive chromium(V)–oxo complex: mechanistic insight into hydrogen-atom transfer reactions (2015)
  • Author(s): H. Kotani, S. Kaida, T. Ishizuka, M. Sakaguchi, T. Ogura, Y. Shiota, K. Yoshizawa, T. Kojima
  • Journal Title: Chemical science Volume : 6 Issue : 2 Pages : 945-955
  • Publisher: The Royal Society of Chemistry
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Controlling the redox properties of a pyrroloquinolinequinone (PQQ) derivative in a ruthenium(II) coordination sphere (2015)
  • Author(s): H. Mitome, T. Ishizuka, Y. Shiota, K. Yoshizawa, T. Kojima
  • Journal Title: Dalton transactions Volume : 44 Issue : 7 Pages : 3151-3158
  • Publisher: Royal Society of Chemistry
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Mechanistic Study of Methanol Oxidation by RuIV-oxo complexes (2015)
  • Author(s): Y. Shiota, S. Takahashi, S. Ohzu, T. Ishizuka, T. Kojima, K. Yoshizawa
  • Journal Title: Journal of Porphyrins and Phthalocyanines Volume : 19 Pages : 417-427
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Mechanistic Aspects in the Direct Synthesis of Hydrogen Peroxide from First Principles (2015)
  • Author(s): J. Li and K. Yoshizawa
  • Journal Title: Catal. Today Volume : 248 Pages : 142-148
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Computational Exploration of the Mechanism of the Hydrogenation Step of the Anthraquinone Process for Hydrogen peroxide Production (2015)
  • Author(s): T. Kamachi, T. Ogata, E. Mori, K. Iura, N. Okuda, M. Nagata, K. Yoshizawa
  • Journal Title: The Journal of Physical Chemistry C Volume : 119 Pages : 8748-8754
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Cobalt-Catalyzed Transformation of Molecular Dinitrogen into Silylamine under Ambient Reaction Conditions (2015)
  • Author(s): R. Imayoshi, H. Tanaka, Y. Matsuo, M. Yuki, K. Nakajima, K. Yoshizawa, and Y. Nishibayashi
  • Journal Title: Chem. Eur. J. Volume : 21 Pages : 8905-8909
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Catalytic Reduction of Dinitrogen into Ammonia by Use of Molybdenum-Nitride Complexes Bearing Tridentate Triphosphine as Catalysts (2015)
  • Author(s): K. Arashiba, E. Kinoshita, S. Kuriyama, A. Eizawa, K. Nakajima, H. Tanaka, K. Yoshizawa, and Y. Nishibayashi
  • Journal Title: J. Am. Chem. Soc. Volume : 137 Pages : 5666-5669
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Nitrogen fixation catalyzed by ferrocene-substituted dinitrogen-bridged dimolybdenum-dinitrogen complexes: unique behavior of ferrocene moiety as redox active site (2015)
  • Author(s): S. Kuriyama, K. Arashiba, K. Nakajima, H. Tanaka, K. Yoshizawa, and Y. Nishibayashi
  • Journal Title: Chem. Sci. Volume : 6 Pages : 3940-3951
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Proton-Assisted Mechanism of NO Reduction on a Dinuclear Ruthenium Complex (2015)
  • Author(s): T. Suzuki, H. Tanaka, Y. Shiota, P. K. Sajith, Y. Arikawa, and K. Yoshizawa
  • Journal Title: Inorg. Chem. Volume : 54 Pages : 7181-7191
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Synergic Catalysis of PdCu Alloy Nanoparticles within a Macroreticular Basic Resin for Hydrogen Production from Formic Acid (2015)
  • Author(s): K. Mori, H. Tanaka, M. Dojo, K. Yoshizawa, and H. Yamashita
  • Journal Title: Chem. Eur. J. Volume : 21 Pages : 12085-12092
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] cis-1,2-Aminohydroxylation of Alkenes Involving a Catalytic Cycle of Osmium(III) and Osmium(V) Centers: Os(V)(O)(NHTs) Active Oxidant with a Macrocyclic Tetradentate Ligand (2015)
  • Author(s): Hideki Sugimoto, Akine Mikami, Kenichiro Kai, P. K. Sajith, Yoshihito Shiota, Kazunari Yoshizawa, Kaori Asano, Takeyuki Suzuki, and Shinobu Itoh
  • Journal Title: Inorg. Chem. Volume : 54 Pages : 7073-7082
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Formation and nitrile hydrogenation performance of Ru nanoparticles on a K-doped Al2O3 surface (2015)
  • Author(s): S. Muratsugu, S. Kityakarn, F. Wang, N. Ishiguro, T. Kamachi, K. Yoshizawa, O. Sekizawa, T. Uruga, M. Tada
  • Journal Title: Physical Chemistry Chemical Physics Volume : 17 Pages : 24791-24802
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Redox Noninnocent Behavior of Tris(2-pyridylmethyl)amine Bound to a Lewis Acidic Rh(III) Ion Induced by C-H Deprotonation (2015)
  • Author(s): H. Kotani, T. Sugiyama, T. Ishizuka, Y. Shiota, K. Yoshizawa, T. Kojima
  • Journal Title: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume : 137 Pages : 11222-11225
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Molecular design of electron transport with orbital rule: toward conductance-decay free molecular junctions (2015)
  • Author(s): T. Tada and K. Yoshizawa
  • Journal Title: Phys. Chem. Chem. Phys. Volume : 17 Pages : 32099-32110
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex (2015)
  • Author(s): S.-Q. Su, T. Kamachi, Z.-S. Yao, Y.-G. Huang, Y. Shiota, K. Yoshizawa, N. Azuma, Y. Miyazaki, M. Nakano, G. Maruta, S. Takeda, S. Kang, S. Kanegawa, O. Sato
  • Journal Title: Nature Communications Volume : 6 Pages : 8810-8810
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Cleavage and formation of molecular dinitrogen in a single system assisted by molybdenum complexes bearing ferrocenyldiphosphine (2015)
  • Author(s): Takamasa Miyazaki, Hiromasa Tanaka, Yoshiaki Tanabe, Masahiro Yuki, Kazunari Nakajima, Kazunari Yoshizawa, Yoshiaki Nishibayashi
  • Journal Title: Angew. Chem. Int. Ed. Volume : 54 Pages : 42-44
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Molecular Understanding of the Adhesive Force between a Metal Oxide Surface and an Epoxy Resin: Effects of Surface Water (2015)
  • Author(s): T. Semoto et al
  • Journal Title: Bull. Chem. Soc. Jpn. Volume : 85 Pages : 672-678
  • Peer Reviewed
• [Journal Article] Hydrogen Atom Abstraction Reactions Independent of C-H Bond Dissociation Energies of Organic Substrates in Water: Significance of Oxidant-Substrate Adduct Formation (2014)
  • Author(s): T. Ishizuka, S. Ohzu, H. Kotani, Y. Shiota, K. Yoshizawa, T. Kojima
  • Journal Title: Chem. Sci. Volume : 5 Pages : 1429-1436
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Enantioselective Alkylation by Binaphthyl Chiral Phase-Transfer Catalysts: A DFT-Based Conformational Analysis (2014)
  • Author(s): T. Kamachi and K. Yoshizawa
  • Journal Title: Org. Lett. Volume : 16 (2) Pages : 472-475
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Mechanism of N-H Bond Cleavage of Aniline by a Dearomatized PNP-Pincer Type Phosphaalkene Complex of Iridium(I) (2014)
  • Author(s): Yung-Hung Chang, Yumiko Nakajima, Hiromasa Tanaka, Kazunari Yoshizawa, Fumiyuki Ozawa
  • Journal Title: Organometallics Volume : 33 Pages : 715-721
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Unique Behavior of Dinitrogen-Bridged Dimolybdenum Complexes Bearing PNP Pincer Ligand toward Catalytic Reduction of Molecular Dinitrogen into Ammonia (2014)
  • Author(s): H. Tanaka, K. Arashiba, S. Kuriyama, A. Sasada, K. Nakajima,K. Yoshizawa, and Y. Nishibayashi
  • Journal Title: ,Nature Commun Volume : 5
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Roles of Carboxylate Donors in O-O Bond Scission of Peroxodiiron(III) to High-Spin Oxodiiron(IV) with a New Carboxylate-Containing Dinucleating Ligand (2014)
  • Author(s): M. Kodera, T. Tsuji, T. Yasunaga, Y. Kawahara, T. Hirano, Y. Hitomi, T. Nomura, T. Ogura, Y. Kobayashi, Sajith P. K., Y. Shiota, and K. Yoshizawa
  • Journal Title: Chem. Sci. Volume : 5 Pages : 2282-2292
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] 309."Role of Acidic Proton in the Decomposition of NO over Dimeric Cu(I) Active Sites in Cu-ZSM-5 Catalyst: A QM/MM Study (2014)
  • Author(s): Sajith P. K., Y. Shiota, and K. Yoshizawa
  • Journal Title: ACS Catal. Volume : 4 Pages : 2075-2085
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Computational Mutation Design of Diol Dehydratase: Catalytic Ability toward Glycerol beyond the Wild-Type Enzyme (2014)
  • Author(s): K. Doitomi, H. Tanaka, T. Kamachi, T. Toraya, and K. Yoshizawa
  • Journal Title: Bull. Chem. Soc. Jpn. Volume : 87 Pages : 950-959
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Catalytic Formation of Ammonia from Molecular Dinitrogen by use of Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes Bearing PNP-Pincer Ligands: Remarkable Effect of Substituent at PNP-Pincer Ligand (2014)
  • Author(s): S. Kuriyama, K. Arashiba, K. Nakajima, H. Tanaka, N. Kamaru, K. Yoshizawa, and Y. Nishibayashi
  • Journal Title: J. Am. Chem. Soc. Volume : 136 Pages : 9719-9731
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Binding of Scandium Ions to Metalloporphyrin–Flavin Complexes for Long-Lived Charge Separation (2014)
  • Author(s): T. Kojima, R. Kobayashi, T. Ishizuka, S. Yamakawa, H. Kotani, T. Nakanishi, K. Ohkubo, Y. Shiota, K. Yoshizawa, and S. Fukuzumi
  • Journal Title: Chemistry : a European journal Volume : 20 Issue : 47 Pages : 15518-15532
  • Publisher: Wiley-VCH
  • PMID: 25283388
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Molecular Motor-driven Abrupt Anisotropic Shape Change in a Single Crystal of a Ni Complex (2014)
  • Author(s): Z.-S. Yao, M. Mito, T. Kamachi, Y. Shiota, K. Yoshizawa, N. Azuma, Y. Miyazaki, K. Takahashi, K. Zhang, T. Nakanishi, S. Kang, S. Kanegawa, O. Sato
  • Journal Title: Nature Chem. Volume : 6 Pages : 1079-1083
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] QSAR Study on the Inhibition Mechanism of Matrix Metalloproteinase-12 by Arylsulfone Analogues Based on Molecular Orbital Calculations (2014)
  • Author(s): S. Hitaoka, H. Chuman, and K. Yoshizawa
  • Journal Title: Org. Biomol. Chem. Volume : 13 Pages : 793-806
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Photoswitching of Conductance through Salicylidene Methylamine (2014)
  • Author(s): A. Staykov, M. Watanabe, T. Ishihara, and K. Yoshizawa
  • Journal Title: J. Phys. Chem. C Volume : 118 Pages : 27539-27548
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] A Tetranuclear Ru(II) Complex with a Dinucleating Ligand Forming Multi-Mixed-Valence States (2014)
  • Author(s): S. Ohzu, T. Ishizuka, H. Kotani, Y. Shiota, K. Yoshizawa, and T. Kojima
  • Journal Title: Inorg. Chem. Volume : 53 Pages : 12677-12679
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] DFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase (sMMO): effects of oxidation state, spin state, and coordination number (2013)
  • Author(s): S.-P. Huang, Y. Shiota, K. Yoshizawa
  • Journal Title: Dalton Transactions Volume : 42 Pages : 1011-1023
  • Peer Reviewed
• [Journal Article] Thiophene-Fused Bisdehydro[12]annulene That Undergoes Transannular Alkyne Cycloaddition by Either Light or Heat (2013)
  • Author(s): A. Fukazawa, H. Oshima, Y. Shiota, S. Takahashi, K. Yoshizawa, S. Yamaguchi
  • Journal Title: J. Am. Chem. Soc. Volume : 135 Pages : 1731-1734
  • Peer Reviewed
• [Journal Article] Heteronuclear RuIIAgI Complexes Having a Pyrroloquinolinequinone (PQQ) Derivative as a Bridging Ligand (2013)
  • Author(s): H. Mitome, T. Ishizuka, Y. Shiota, K. Yoshizawa,T. Kojima
  • Journal Title: Inorg. Chem. Volume : 52 Pages : 2274-2276
  • Peer Reviewed
• [Journal Article] Complete Photochromic Structural Change of Ruthenium(II)-Diimine Complexes Based on the Control of the Excited States by Metallation (2013)
  • Author(s): T. Sawaki, T. Ishizuka, M. Kawano, Y. Shiota, K. Yoshizawa, and T. Kojima
  • Journal Title: Chem. Eur. J. Volume : 19 Pages : 8978-8990
  • Peer Reviewed
• [Journal Article] Multiply-fused porphyrins—effects of extended π-conjugation on the optical and electrochemical properties (2013)
  • Author(s): T. Ishizuka, Y. Saegusa, Y. Shiota, K. Ohtake, K. Yoshizawa, and T. Kojima
  • Journal Title: Chemical communications Volume : 49 Issue : 53 Pages : 5939-5941
  • Publisher: The Royal Society of Chemistry
  • Peer Reviewed
• [Journal Article] Role of Tyrosine Residue in Methane Activation at the Dicopper Site of pMMO: A DFT Study (2013)
  • Author(s): Y. Shiota, G. Juhasz, K. Yoshizawa
  • Journal Title: Inorg. Chem. Volume : 52 Pages : 7907-7917
  • Peer Reviewed
• [Journal Article] Bipod Dicyano Anchor Unit for Single Molecular Spintronic Devices (2013)
  • Author(s): Y. Tsuji, T. Semoto, and K. Yoshizawa
  • Journal Title: ChemPhysChem Volume : 14 Pages : 2470-2475
  • Peer Reviewed
• [Journal Article] Asymmetric Diarylethene as a Dual-Functional Device Combining Switch and Diode (2013)
  • Author(s): Y. Tsuji, J. Koga, and K. Yoshizawa
  • Journal Title: Bull. Chem. Soc. Jpn. Volume : 86 Pages : 947-954
  • Peer Reviewed
• [Journal Article] Facile N-H Bond Cleavage of Ammonia by an Iridium Complex Bearing a Non-innocent PNP-Pincer Type Phosphaalkene Ligand (2013)
  • Author(s): Y.-H. Chang, Y. Nakajima, H. Tanaka, K. Yoshizawa, and F. Ozawa
  • Journal Title: J. Am. Chem. Soc. Volume : 135 Pages : 11791-11794
  • Peer Reviewed
• [Journal Article] Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds (2013)
  • Author(s): S. Huang, Q. Zhang, Y. Shiota, T. Nakagawa, H. Kuwabara, K. Yoshizawa, and C. Adachi
  • Journal Title: J. Chem. Theor. Comp. Volume : 9 Pages : 3872-3877
  • Peer Reviewed
• [Journal Article] Multi-Step Spin Crossover Accompanied by Symmetry Breaking in an Fe(III) Complex: Crystallographic Evidence and DFT Studies (2013)
  • Author(s): Z.-Y. Li, J.-W. Dai, Y. Shiota, K. Yoshizawa, S. Kanegawa, and O. Sato
  • Journal Title: Chem. Eur. J. Volume : 19 Pages : 12948-12952
  • Peer Reviewed
• [Journal Article] Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal-Oxo Species (2013)
  • Author(s): K. Yoshizawa
  • Journal Title: Bull. Chem. Soc. Jpn. Volume : 86 Pages : 1083-1116
  • Peer Reviewed
• [Journal Article] Oxidation of Silanes to Silanols on Pd Nanoparticles: H2 Desorption Accelerated by Surface Oxygen Atom (2013)
  • Author(s): T. Kamachi, K. Shimizu, D. Yoshihiro, K. Igawa, K. Tomooka, and K. Yoshizawa
  • Journal Title: J. Phys. Chem. C Volume : 117 Pages : 22967-22973
  • Peer Reviewed
• [Journal Article] Light-induced Spin-crossover Actuated Single-chain Magnet (2013)
  • Author(s): T. Liu, H. Zheng, S. Kang, Y. Shiota, S. Hayami, M. Mito, O. Sato, K. Yoshizawa, S. Kanegawa, and C. Duan
  • Journal Title: Nature Commun. Volume : 4 Pages : 2826-2826
  • Peer Reviewed
• [Journal Article] Role of Edge Oxygen Atoms on the Adhesive Interaction between Carbon Fiber and Epoxy Resin (2013)
  • Author(s): T. Semoto, Y. Tsuji, H. Tanaka, and K. Yoshizawa
  • Journal Title: J. Phys. Chem. C Volume : 117 Pages : 24830-24835
  • Peer Reviewed
• [Journal Article] Initial Step of B12-Dependent Enzymatic Catalysis: Energetic Implications Regarding Involvement of One-electron Reduced Form of Adenosylcobalamin Cofactor (2012)
  • Author(s): P. M. Kozlowski et al
  • Journal Title: J. Biol. Inorg. Chem. Volume : 17 Pages : 293-300
  • Peer Reviewed
• [Journal Article] Mechanistic Insight into the Cleavage of an Aromatic C–C Bond by Tungsten (2012)
  • Author(s): J. Li et al
  • Journal Title: Chem. Eur. J. Volume : 16 Pages : 783-787
  • Peer Reviewed
• [Journal Article] Orbital Views on Electron Transport Properties of Cyclophanes: Insight into Intermolecular Transport (2012)
  • Author(s): X. Li et al
  • Journal Title: Bull. Chem. Soc. Jpn. Volume : 85 Pages : 181-188
  • Peer Reviewed
• [Journal Article] Molecular Rectifier Based on π-π Stacked Charge Transfer Complex (2012)
  • Author(s): Y. Tsuji et al
  • Journal Title: J. Phys. Chem. C Volume : 116 Pages : 2575-2580
  • Peer Reviewed
• [Journal Article] Reductive Elimination Reaction Pathway for Methylcobalamin-mediated Homocysteine to Methionine Conversion: Mechanistic Ramifications for the Catalytic Cycle of Cobalamin-Dependent Methionine Synthase (2012)
  • Author(s): P. M. Kozlowski et al
  • Journal Title: J. Biol. Inorg. Chem. Volume : 17 Pages : 611-619
  • Peer Reviewed
• [Journal Article] Reversible Electron Transfer in a Linear {Fe2Co} Trinuclear Complex Induced by Thermal Treatment and Photoirraditaion (2012)
  • Author(s): T. Liu, D.-P. Dong, S. Kanegawa, S. Kang, O. Sato, Y. Shiota, K. Yoshizawa, S. Hayami, S. Wu, C. He, C.-Y. Duan
  • Journal Title: Angewandte Chemie International Edition Volume : 51 Pages : 4367-4370
  • Peer Reviewed
• [Journal Article] Naphthalene and Anthracene Complexes Sandwiched by Two Cp*FeI Fragments: Strong Electronic Coupling Between the FeI Centers (2012)
  • Author(s): T. Hatanaka et al
  • Journal Title: Chem. Asian J. Volume : 7 Pages : 1231-1242
  • Peer Reviewed
• [Journal Article] Substrate Specificity of Fluoroacetate Dehalogenase: An Insight from Crystallographic Analysis, Fluorescence Spectroscopy, and Theoretical Computations (2012)
  • Author(s): T. Nakayama et al
  • Journal Title: Chem. Eur. J. Volume : 18 Pages : 8392-8402
  • Peer Reviewed
• [Journal Article] Substituent Effects in Thermal Reactions of a Silene with Silyl-Substituted Alkynes: A Theoretical Study (2012)
  • Author(s): H. Tanaka, Y. Shiota, K. Hori, A. Naka, M. Ishikawa, K. Yoshizawa
  • Journal Title: Organometallics Volume : 31 Pages : 4737-4747
  • Peer Reviewed
• [Journal Article] Orbital Determining Spintronic Propertie of a π-Conjugated System (2012)
  • Author(s): Y. Tsuji et al
  • Journal Title: J. Phys. Chem. C Volume : 116 Pages : 16325-16332
  • Peer Reviewed
• [Journal Article] Oxygen Activation on Nanometer-Size Gold Nanoparticles (2012)
  • Author(s): A. Staykov et al
  • Journal Title: J. Phys. Chem. C Volume : 116 Pages : 15992-16000
  • Peer Reviewed
• [Journal Article] Current Rectification in Nitrogen and Boron Doped Nanographenes and Cyclophanes (2012)
  • Author(s): A. Staykov et al
  • Journal Title: J. Phys. Chem. C Volume : 116 Pages : 18451-18459
  • Peer Reviewed
• [Journal Article] Quantum mechanical/molecular mechanical study of a mechanism for heme oxidation by heme oxygenase (2012)
  • Author(s): T. Kamachi et al
  • Journal Title: Dalton Trans. Volume : 41 Pages : 11642-11650
  • Peer Reviewed
• [Journal Article] An Orbital Rule for Electron Transport in Molecules (2012)
  • Author(s): K. Yoshizawa
  • Journal Title: Acc. Chem. Res. Volume : 45 Pages : 1612-1621
  • Peer Reviewed
• [Journal Article] Orbital Control of Single-Molecule Conductance Perturbed by π-accepting Anchor Groups: Cyanide and Isocyanide (2012)
  • Author(s): J. Koga et al
  • Journal Title: J. Phys. Chem. C Volume : 116 Pages : 20607-20616
  • Peer Reviewed
• [Journal Article] Surface Oxygen Atom as Cooperative Ligand in Pd Nanoparticles Catalysis for Selective Hydration of Nitriles to Amides in Water: Experimental and Theoretical Studies (2012)
  • Author(s): K. Shimizu et al
  • Journal Title: ACS Catalysis Volume : 2 Pages : 2467-2474
  • Peer Reviewed
• [Journal Article] Inactivation Mechanism of Glycerol Dehydration by Diol Dehydratase from Combined QM/MM Calculations (2012)
  • Author(s): K. Doitomi et al
  • Journal Title: Biochemistry Volume : 51 Pages : 9202-9210
  • Peer Reviewed
• [Journal Article] Iron-Catalyzed Transformation of Molecular Dinitrogen into Silylamine under Ambient Conditions (2012)
  • Author(s): M. Yuki et al
  • Journal Title: Nature Commun. Volume : 3
  • Peer Reviewed
• [Journal Article] Current Rectification through π-π Stacking in Multilayered Donor-Acceptor Cyclophanes (2012)
  • Author(s): Y. Tsuji et al
  • Journal Title: J. Phys. Chem. C Volume : 116 Pages : 26625-26635
  • Peer Reviewed
• [Journal Article] Hydrolytic Enantioselective Protonation of Dienyl Esters and a Racemic β-Diketone with Chiral Phase-Transfer Catalysts (2012)
  • Author(s): E. Yamamoto et al
  • Journal Title: Org. Lett. Volume : 14 Pages : 6178-6181
  • Peer Reviewed
• [Presentation] Quantum Chemical Studies for the Development of Innovative Catalysts (2016)
  • Author(s): 吉澤 一成
  • Organizer: ANSCSE 20
  • Place of Presentation: Kasetsart University（タイ）
  • Year and Date: 2016-07-27
• [Presentation] 接着の分子論 (2016)
  • Author(s): 吉澤 一成
  • Organizer: 新学術領域研究第5回公開シンポジウム
  • Place of Presentation: 東広島芸術文化ホールくらら小ホール（東広島市）
  • Year and Date: 2016-05-19
• [Presentation] アンモニア合成反応における理論と実験のインタープレイ (2016)
  • Author(s): 吉澤 一成
  • Organizer: 分子研研究会「触媒の分子科学：理論と実験のインタープレイ最前線」
  • Place of Presentation: 自然科学研究機構岡崎コンファレンスセンター会議室（岡崎市）
  • Year and Date: 2016-03-10
  • Invited
• [Presentation] 計算化学が先導するメタン酸化触媒の開発と触媒設計技術の創成 (2016)
  • Author(s): 吉澤 一成
  • Organizer: ＣＲＥＳＴキックオフミーティング
  • Place of Presentation: TKP市谷カンファレンスルーム６A（東京都新宿区）
  • Year and Date: 2016-03-09
• [Presentation] 接着現象の分子論 (2016)
  • Author(s): 吉澤 一成
  • Organizer: 日本防錆技術学校 技術講演会「接着現象の分子論」
  • Place of Presentation: 大阪市立総合生涯学習センター（大阪市）
  • Year and Date: 2016-02-10
• [Presentation] 接着の分子論 (2016)
  • Author(s): 吉澤 一成
  • Organizer: 機能性ハイブリッド材料研究会 公開研究会
  • Place of Presentation: 回路会館地下会議室（東京都杉並区）
  • Year and Date: 2016-02-04
  • Invited
• [Presentation] Molecular Understanding of the Mechanism of Adhesion: From Epoxy Resin to Biological Recognition. (2016)
  • Author(s): Kazunari Yoshizawa
  • Organizer: 第5回統合物質国際シンポジウム
  • Place of Presentation: 名古屋大学野依記念物質科学研究館（名古屋市）
  • Year and Date: 2016-01-29
  • Int'l Joint Research
• [Presentation] Mechanism of NO Reduction on a Dinuclear Metal Complex. (2015)
  • Author(s): Kazunari Yoshizawa
  • Organizer: PACIFICHEM 2015
  • Place of Presentation: ハワイコンベンションセンター（アメリカ）
  • Year and Date: 2015-12-15
  • Int'l Joint Research
• [Presentation] Participation of Multi-Oxidants in the pH Dependence of the Reactivity of Ferrate(VI). (2015)
  • Author(s): Kazunari Yoshizaw
  • Organizer: PACIFICHEM 2015
  • Place of Presentation: ハワイコンベンションセンター（アメリカ）
  • Year and Date: 2015-12-15
  • Int'l Joint Research / Invited
• [Presentation] ラジカル酵素の理論的考察 (2015)
  • Author(s): 吉澤 一成
  • Organizer: BMB2015
  • Place of Presentation: 神戸ポートピアホテル（神戸市）
  • Year and Date: 2015-12-01
  • Invited
• [Presentation] Mechanism of Nitrogen Fixation Catalyzed by a Dinitrogen-Bridged Dimolybdenum Complex. (2015)
  • Author(s): Kazunari Yoshizawa
  • Organizer: Spain-Japan Joint Symposium on Theoretical and Computational Chemistry of Complex Systems
  • Place of Presentation: ICIQ Auditorium（スペイン）
  • Year and Date: 2015-11-25
  • Int'l Joint Research / Invited
• [Presentation] 大規模量子化学計算によるソフトマテリアルの物性と反応解析：酵素反応および界面現象など (2015)
  • Author(s): 吉澤 一成
  • Organizer: 京都市成長産業創造センター創立2周年記念フォーラム
  • Place of Presentation: 京都市成長産業創造センター（京都市）
  • Year and Date: 2015-10-14
  • Invited
• [Presentation] Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal-Oxo Species. (2015)
  • Author(s): Kazunari Yoshizawa
  • Organizer: 北海道大学触媒科学研究所改組記念講演会
  • Place of Presentation: 北海道大学（札幌市）
  • Year and Date: 2015-10-13
  • Invited
• [Presentation] 量子力学によるエポキシ樹脂の接着理論 (2015)
  • Author(s): 吉澤 一成
  • Organizer: エポキシ樹脂技術協会第43期特別講演会
  • Place of Presentation: ホテルグランドヒル市ヶ谷（東京都新宿区）
  • Year and Date: 2015-09-28
  • Invited
• [Presentation] Possible Peroxo State for the Dicopper Site of Particulate MethaneMonooxygenase. (2015)
  • Author(s): 吉澤 一成
  • Organizer: RIKEN Symposium
  • Place of Presentation: 理化学研究所和光キャンパス（埼玉県和光市）
  • Year and Date: 2015-06-16
• [Presentation] 一酸化窒素の還元機構について：二核ルテニウム錯体からの考察 (2015)
  • Author(s): 吉澤 一成
  • Organizer: 第42回生体分子科学討論会
  • Place of Presentation: 高崎シティギャラリーコアホール（群馬県高崎市）
  • Year and Date: 2015-06-12
• [Presentation] 物質創製化学における計算化学の役割と将来展望 (2015)
  • Author(s): 吉澤 一成
  • Organizer: 第6回統合物質シンポジウム
  • Place of Presentation: 名古屋大学野依記念物質科学研究館（名古屋市）
  • Year and Date: 2015-04-14
  • Invited
• [Presentation] Frontier Orbital Rule for Electron Transport in Molecules. (2015)
  • Author(s): Kazunari Yoshizawa
  • Organizer: CECAM workshop
  • Place of Presentation: Chimie Paris Tech（フランス）
  • Year and Date: 2015-04-07
  • Int'l Joint Research / Invited
• [Presentation] 金属酵素の反応性に関する理論的研究 (2014)
  • Author(s): 吉澤 一成
  • Organizer: 新学術領域研究 第2回若手国際シンポジウム
  • Place of Presentation: 大阪大学豊中キャンパス基礎工学国際棟（大阪府豊中市）
  • Year and Date: 2014-12-09 – 2014-12-10
• [Presentation] 二核銅構造によるメタンの酸化に関する理論的研究 (2014)
  • Author(s): 吉澤 一成
  • Organizer: 第47回酸化反応討論会
  • Place of Presentation: 市民会館崇城大学ホール（熊本市）
  • Year and Date: 2014-11-14 – 2014-11-15
• [Presentation] 量子化学計算による感応性化学種の研究 (2014)
  • Author(s): 吉澤 一成
  • Organizer: 新学術領域研究 第1回特別シンポジウム
  • Place of Presentation: タワーホール船堀4回研修室（東京都江戸川区）
  • Year and Date: 2014-10-13
• [Presentation] 金属と樹脂の接着に関する理論的研究 (2014)
  • Author(s): 吉澤 一成
  • Organizer: 第8回分子科学討論会2014
  • Place of Presentation: 広島大学東広島キャンパス（東広島市）
  • Year and Date: 2014-09-21 – 2014-09-24
• [Presentation] 分子伝導の軌道理論 (2014)
  • Author(s): 吉澤一成
  • Organizer: 第27回DV-Xα研究会
  • Place of Presentation: 名古屋大学東山キャンパス野依記念学術交流館1F（名古屋市）
  • Year and Date: 2014-08-06 – 2014-08-08
• [Presentation] Theoretical Study on the Mechanism of Nitrogen Fixation Catalyzed by a Dinitrogen-Bridged Dimolybdenum (2014)
  • Author(s): 吉澤 一成
  • Organizer: ICOMC 2014
  • Place of Presentation: ロイトン札幌（札幌市）
  • Year and Date: 2014-07-13 – 2014-07-18
  • Invited
• [Presentation] Frontier Orbital Rule for Electron Transport in Molecules (2014)
  • Author(s): 吉澤 一成
  • Organizer: 5th French-Japanese Workshop on Computational Methods in Chemistry
  • Place of Presentation: University of Strasbourg【フランス】
  • Year and Date: 2014-06-30 – 2014-07-01
  • Invited
• [Presentation] How Heme Metabolism Occurs by Heme Oxygenase: Water-Assisted Oxo Mechanisms (2014)
  • Author(s): 吉澤 一成
  • Organizer: ICPP-8
  • Place of Presentation: Istanbul Lütfi Kirdar Convention and Exhibition Centre（トルコ）
  • Year and Date: 2014-06-22 – 2014-06-27
  • Invited
• [Presentation] Molecular Theory of Adhesion (2014)
  • Author(s): 吉澤 一成
  • Organizer: 新学術領域研究 第3回公開シンポジウム
  • Place of Presentation: つくば国際会議場（つくば市）
  • Year and Date: 2014-06-16 – 2014-06-17
• [Presentation] 接着の分子論 (2014)
  • Author(s): 吉澤 一成
  • Organizer: 第17回理論化学討論会
  • Place of Presentation: 名古屋大学ES総合館（名古屋市）
  • Year and Date: 2014-05-22 – 2014-05-24
• [Presentation] Frontier Orbital Rule for Electron Transport in Molecules (2014)
  • Author(s): 吉澤 一成
  • Organizer: ISRIUM 2014
  • Place of Presentation: アステールプラザ（広島市）
  • Year and Date: 2014-04-01 – 2014-04-06
• [Presentation] 金属エポキシ樹脂界面の接着に関する理論的研 (2013)
  • Author(s): 吉澤 一成
  • Organizer: 第62回高分子学会年次大会
  • Place of Presentation: 京都国際会館（京都市）
• [Presentation] 分子の電子輸送とスピン制御の軌道理論 (2013)
  • Author(s): 吉澤 一成
  • Organizer: 第2回新学術領域研究「感応生化学種」シンポジウム
  • Place of Presentation: 九州大学医学部百年記念講堂（福岡市）
  • Invited
• [Presentation] 量子化学計算による金属酵素の構造と反応性に関する研究 (2013)
  • Author(s): 吉澤 一成
  • Organizer: 第13回日本蛋白質科学会年会
  • Place of Presentation: とりぎん文化会館（鳥取市）
  • Invited
• [Presentation] Role of tyrosine residue in methane activation by pMMO (2013)
  • Author(s): 吉澤 一成
  • Organizer: ICBIC 16
  • Place of Presentation: Alpexpo center（フランス）
• [Presentation] Orbital views of molecular conductance and spintronics (2013)
  • Author(s): 吉澤 一成
  • Organizer: ISTCP-VIII
  • Place of Presentation: Budapest Congress Center（ハンガリー）
  • Invited
• [Presentation] 分子中の電子輸送とスピン制御に関する軌道理論 (2013)
  • Author(s): 吉澤 一成
  • Organizer: 新学術領域研究「感応性化学種が拓く新物質化学」第1回国際シンポジウム
  • Place of Presentation: メルパルク広島（広島県）
  • Year and Date: 2013-03-26
• [Presentation] 膜結合型メタンものオキシゲナーゼの反応機構に関する理論的研究 (2012)
  • Author(s): 吉澤 一成
  • Organizer: 第45回酸化反応討論会
  • Place of Presentation: 名古屋市立大学病院中央診療棟3階大ホール（愛知県）
  • Year and Date: 2012-11-16
• [Presentation] 生体系における感応性化学種に関する理論的研究 (2012)
  • Author(s): 吉澤 一成
  • Organizer: 新学術領域研究「感応性化学種が拓く新物質化学」第1回公開シンポジウム
  • Place of Presentation: 京都大学・宇治おうばくプラザ・きはだホール（京都府）
  • Year and Date: 2012-09-29
• [Presentation] Spin-Crossover Phenomena in Electronic Properties and Chemical Reactions Mediated by Transition Metals (2012)
  • Author(s): 吉澤 一成
  • Organizer: CECAM workshop ゛Spin states in biochemistry and inorganic chemistry″
  • Place of Presentation: University of Zaragoza（スペイン）
  • Year and Date: 2012-09-18
  • Invited
• [Book] 金属錯体の量子・計算化学 (2014)
  • Author(s): 塩田、蒲池、吉澤
  • Total Pages: 529
  • Publisher: 三共出版
• [Remarks] 研究業績
  • URL: http://trout.scc.kyushu-u.ac.jp/yoshizawaJ/publications.html
• [Remarks] 研究業績
  • URL: http://trout.scc.kyushu-u.ac.jp/yoshizawaJ/pagesJ/publicationsJ.html
• [Remarks] 吉澤研究室ホームページ
  • URL: http://10.100.0.24/yoshizawaJ/index.html