九州大学 先導物質化学研究所

研究業績

2017

  1. "TiO2-Supported Re as a General and Chemoselective Heterogeneous Catalyst for Hydrogenation of Carboxylic Acids to Alcohols"
    T. Toyao, S. M. A. H. Siddiki, A. S. Touchy, W. Onodera, K. Kon, Y. Morita, T. Kamachi, K. Yoshizawa, and K. Shimizu, Chem. Eur. J., 23, 1001-1006 (2017)
    DOI:10.1002/chem.201604762
    Selected as "Cover Article"
  2. "Anisotropic Change in Magnetic Susceptibility of a Dynamic Single Crystal of Cobalt(II) Complex"
    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, and O. Sato, Angew. Chem. Int. Ed., 56, 717-721 (2017)
    DOI:10.1002/anie.201606165
  3. "Acid-Base Properties of a Freebase Form of a Quadruply-Ring-Fused Porphyrin—Stepwise Protonation Induced by Rigid Ring-Fused Structure"
    Y. Saegusa, T. Ishizuka, Y. Shiota, K. Yoshizawa, and T. Kojima, J. Org. Chem., 82 (1), 322-330 (2017)
    DOI:10.1021/acs.joc.6b02419
  4. "Electrical Conductance and Diode-Like Behavior of Substituted Azulene"
    A. El-Nahas, A. Staykov, and K. Yoshizawa, J. Phys. Chem. C, 121 (5), 2504-2511 (2017)
    DOI:10.1021/acs.jpcc.6b10339
  5. "Redox Potentials of Cobalt Corrinoids with Axial Ligands Correlate with Heterolytic Co–C Bond Dissociation Energies"
    Y. Morita, K. Oohora, A. Sawada, T. Kamachi, K. Yoshizawa, T. Hayashi, and Inorg. Chem., 56 (4), 1950-1955 (2017)
    DOI:10.1021/acs.inorgchem.6b02482
  6. "Synergy of Electrostatic and van der Waals Interactions in the Adhesion of Epoxy Resin with Carbon-Fiber and Glass Surfaces"
    K. Yoshizawa, T. Semoto, S. Hitaoka, C. Higuchi, Y. Shiota, and H. Tanaka, Bull. Chem. Soc. Jpn., 90 (5), 500-505 (2017)
    DOI:10.1246/bcsj.20160426
    “Selected Paper”
  7. "σ-CAM Mechanisms for the Hydrogenation of Alkenes by cis- and trans-Disilametallacyclic Carbonyl Complexes (M = Fe, Ru, Os): Experimental and Theoretical Studies"
    K. Miyamoto, A. Tahara, Y. Sunada, H. Tutumi, R. Inoue, H. Tanaka, Y. Shiota, K. Yoshizawa, and H. Nagashima, Bull. Chem. Soc. Jpn., 90 (5), 613-626 (2017)
    DOI:10.1246/bcsj.20170004
    "BCSJ Award"
  8. "Thermodynamics and Photodynamics of a Monoprotonated Porphyrin Directly Stabilized by Hydrogen Bonding with Polar Protic Solvents"
    W. Suzuki, H. Kotani, T. Ishizuka, K. Ohkubo, Y. Shiota, K. Yoshizawa, S. Fukuzumi, and T. Kojima, Chem. Eur. J., 23 (19), 4669-4679 (2017)
    DOI:10.1002/chem.201606012
  9. "Remarkable Catalytic Activity of Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes Bearing N-Heterocyclic Carbene-Based PCP-Pincer Ligand toward Nitrogen Fixation under Ambient Reaction Conditions"
    A. Eizawa, K. Arashiba, H. Tanaka, S. Kuriyama, Y. Matsuo, K. Nakajima, K. Yoshizawa, and Y. Nishibayashi, Nature Commun., 8, 14874/1-12 (2017)
    DOI:10.1038/ncomms14874
  10. "Phenylamine-functionalized mesoporous silica supported PdAg nanoparticles: a dual heterogeneous catalyst for the formic acid/CO2-mediated chemical hydrogen delivery/storage"
    Kohsuke Mori, Shinya Masuda, Hiromasa Tanaka, K. Yoshizawa, Michel Che, and Hiromi Yamashita, Chem. Commun., 53, 4677-4680 (2017)
    DOI:10.1039/C7CC00864C
  11. "Roles of Zeolite Confinement and Cu–O–Cu Angle on the Direct Conversion of Methane to Methanol by [Cu2(μ-O)]2+-Exchanged AEI, CHA, AFX, and MFI Zeolites"
    M. Haris Mahyuddin , A. Staykov, Y. Shiota, M. Miyanishi, and K. Yoshizawa, ACS Catalysis, 7, 3741–3751 (2017)
    DOI:10.1021/acscatal.7b00588

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2016

  1. "Persistent Four-Coordinate Iron-Centered Radical Stabilized by p-Donation"
    Y. Sunada, S. Ishida, F. Hirakawa, Y. Shiota, K. Yoshizawa, S. Kanegawa, O. Sato, H. Nagashima, and T. Iwamoto, Chem. Sci., 7, 191-198 (2016)
    DOI:10.1039/C5SC02601F
  2. "Heterometallic FeIII/K coordination polymer with a wide thermal hysteretic spin transition around room temperature"
    S. Kang, Y. Shiota, A. Kariyazaki, S. Kanegawa, K. Yoshizawa, and O. Sato, Chem. Eur. J., 22, 532-538 (2016)
    DOI:10.1002/chem.201680262
  3. "Synthesis and Structure of a Water-soluble m-h1: h1-N2 Dinuclear RuII Complex with a Polyamine Ligand"
    K. Yoshimoto, T. Yatabe, T. Matsumoto, A. Robertson, H. Nakai, H. Tanaka, T. Kamachi, Y. Shiota, K. Yoshizawa, K. Asazawa, H. Tanaka, and Seiji Ogo, Chem. Lett., 45, 3277-3284 (2016)
    DOI:10.1039/C5DT04109K
  4. "Intraprotein transmethylation via a CH3–Co(III) species in myoglobin reconstituted with a cobalt corrinoid complex"
    Y. Morita, K. Ohora, A. Sawada, K. Doitomi, T. Kamachi, K. Yoshizawa, Y. Hisaeda, and T. Hayashi, Dalton Trans., 45, 3277-3284 (2016)
    DOI:10.1039/C5DT04109K
  5. "A New Family of Anionic FeIII Spin Crossover Complexes Featuring a Weak-field N2O4 Coordination Octahedron"
    K. Takahashi, K. Kawamukai, M. Okai, T. Mochida, T. Sakurai, H. Ohta, T. Yamamoto, Y. Einaga, Y. Shiota, and K. Yoshizawa, Chem. Eur. J., 22, 1253-1257 (2016)
    DOI:10.1002/chem.201504883
  6. "Crystal Structures and Coordination Behavior of Aqua- and Cyano-Co(III) Tetradehydrocorrins in the Heme Pocket of Myoglobin"
    Y. Morita, K. Oohora, E. Mizohata, A. Sawada, T. Kamachi, K. Yoshizawa, T. Inoue, and T. Hayashi, Inorg. Chem., 55, 1287-1295 (2016)
    DOI:10.1021/acs.inorgchem.5b02598
  7. "The chemistry of benzodisilacyclobutenes and benzobis(disilacyclobutene)s: New development of transition-metal-catalyzed reactions, stereochemistry and theoretical studies"
    M. Ishikawa, A. Naka, and K. Yoshizawa, Dalton Trans., 45, 3210-3235 (2016)
    DOI:10.1039/C5DT04569J
  8. "Homogeneous Photocatalytic Water Oxidation with a Dinuclear Co(III)-Pyridylmethylamine Complex"
    T. Ishizuka, A. Watanabe, H. Kotani, K. Satonaka, T. Wada, Y. Shiota, K. Yoshizawa, K. Ohara, K. Yamaguchi, S. Kato, S. Fukuzumi, and T. Kojima, Inorg. Chem., 55, 1154-1164 (2016)
    DOI:10.1021/acs.inorgchem.5b02336
  9. "Low-mode conformational search method with semiempirical quantum mechanical calculations: application to enantioselective organocatalysis"
    T. Kamachi, and K. Yoshizawa, J. Chem. Inf. Mod., 56, 347-353 (2016)
    DOI:10.1021/acs.jcim.5b00671
  10. "Possible Peroxo State of the Dicopper Site of Particulate Methane Monooxygenase from Combined Quantum Mechanics and Molecular Mechanics Calculations"
    S. Itoyama, K. Doitomi, T. Kamachi, Y. Shiota, and K. Yoshizawa, Inorg. Chem., 55, 2771-2775 (2016)
    DOI:10.1021/acs.inorgchem.5b02603
  11. "Thermal behavior of benzobis(tetraethyldisilacyclobutene)"
    A. Naka, K. Yoshizawa, and M. Ishikawa, Zeitschrift für Naturforschung B, 71, 227-230 (2016)
    DOI:10.1515/znb-2015-0155
  12. "Formation and high reactivity of anti-dioxo form of high-spin μ-oxodioxodiiron(IV) as the active species that cleavages strong C-H bonds"
    M. Kodera, S. Ishiga, Y. Kawahara, T. Tsuji, K. Sakurai, Y. Hitomi, Y. Shiota, P. K. Sajith, K. Yoshizawa, K. Mieda, T. Ogura, and Chem. Eur. J., 22, 5924-5936 (2016)
    DOI:10.1002/chem.201600048
  13. "Superior Thermoelasticity and Shape-Memory Nanopores in a Porous Supramolecular Organic Framework"
    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, Nature Commun., 7, 11564/1- (2016)
    DOI:10.1038/ncomms11564
  14. "First-Principals Calculations of Electron Transport Through Azulene"
    A. El-Nahas, A. Staykov, and K. Yoshizawa, J. Phys. Chem. C, 120, 9043-9052 (2016)
    DOI:10.1021/acs.jpcc.6b00767
  15. "Interplay between Theory and Experiment for Ammonia Synthesis by Transition Metal Complexes"
    H. Tanaka, Y. Nishibayashi, and K. Yoshizawa, Acc. Chem. Res., 49, 987-995 (2016)
    DOI:10.1021/acs.accounts.6b00033
  16. "Unsymmetrical PNP-Pincer Type Phosphaalkene Ligands Protected by a Fused-Ring Bulky Eind Group: Synthesis and Applications to Rh(I) and Ir(I) Complexes"
    H. Taguchi, D. Sasaki, K. Takeuchi, S. Tsujimoto, T. Matsuo, H. Tanaka, K. Yoshizawa, and F. Ozawa, Organometallics, 35, 1526-1533 (2016)
    DOI:10.1021/acs.organomet.6b00113
  17. "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"
    Y. Fujita, M. Abe, Y. Shiota, T. Suzuki, and K. Yoshizawa, Bull. Chem. Soc. Jpn., 89, 770-778 (2016)
    DOI:10.1246/bcsj.20160051
    “Selected Paper”
  18. "The Role of Coulombic Interactions for Spin Crossover Behaviors and Crystal Structural Transformation in Novel Anionic Fe(III) Complexes from a π-Extended ONO Ligand"
    S. Murata, K. Takahashi, T. Sakurai, H. Ohta, T. Yamamoto, Y. Einaga, Y. Shiota, and K. Yoshizawa, Crystals, 6, 49-64 (2016)
    DOI:10.3390/cryst6050049
  19. "Computational Mutation Study on the Role of Catalytic Residues in Coenzyme B12-Dependent Diol Dehydratase"
    K. Doitomi, T. Kamachi, T. Toraya, and K. Yoshizawa, Bull. Chem. Soc. Jpn., 89, 955-964 (2016)
    DOI:10.1246/bcsj.20160083
    “Selected Paper”
  20. "Energetic Mechanism of Cytochrome c - Cytochrome c Oxidase Electron Transfer Complex Formation under Turnover Conditions Revealed by Mutational Effects and Docking Simulation"
    W. Sato, S. Hitaoka, K. Inoue, M. Imai, T. Saio, T. Uchida, K. Shinzawa-Itoh, S. Yoshikawa, K. Yoshizawa, and K. Ishimori, J. Biol. Chem., 36, 291-300 (2016)
    DOI:10.1074/jbc.M115.708065
  21. "Catalytic transformation of molecular dinitrogen into ammonia and hydrazine by using iron-dinitrogen complexes bearing anionic PNP-pincer ligand"
    S. Kuriyama, K. Arashiba, K. Nakajima, Y. Matsuo, H. Tanaka, K. Ishii, K. Yoshizawa, and Y. Nishibayashi, Nature Commun., 7, 12181 (2016)
    DOI:10.1038/ncomms12181
  22. "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"
    H. Mitome, T. Ishizuka, H. Kotani, Y. Shiota, K. Yoshizawa, and T. Kojima, J. Am. Chem. Soc., 138, 9508-9520 (2016)
    DOI:10.1021/jacs.6b03785
  23. "An Azulene-Fused Tetracene Diimide with a Small HOMO-LUMO Gap"
    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, ChemPlusChem, 81-86 (2016)
    DOI:10.1002/cplu.201600356
  24. "Direct Transformation of Molecular Dinitrogen into Ammonia Catalyzed by Cobalt-Dinitrogen Complexes Bearing Anionic PNP-Pincer Ligand"
    S. Kuriyama, K. Arashiba, H. Tanaka, Y. Matsuo, K. Nakajima, K. Yoshizawa, and Y. Nishibayashi, Angew. Chem. Int. Ed., 55, 14291-14295 (2016)
    DOI:10.1002/anie.201606090
  25. "Azaferrocene-Based PNP-type Pincer Ligand: Synthesis of Molybdenum, Chromium, and Iron Complexes and Reactivity toward Nitrogen Fixation"
    S. Kuriyama, K. Arashiba, K. Nakajima, H. Tanaka, K. Yoshizawa, and Y. Nishibayashi, Eur. J. Inorg. Chem., 4856-4861 (2016)
    DOI:10.1002/ejic.201601051
  26. "A Ruthenium(III)-Oxyl Complex Bearing a Strong Radical Character"
    Y. Shimoyama, T. Ishizuka, H. Kotani, Y. Shiota, K. Yoshizawa, K. Mieda, T. Ogura, T. Okajima, and T. Kojima, Angew. Chem. Int. Ed., 55, 14041-14045 (2016)
    DOI:10.1002/anie.201607861
  27. "Push-pull fluorenones and benzazulenequinones: unprecedented regioselective [4 + 2] and [2 + 2] cycloadditions of benzopentalenequinone derivative and alkynes bearing an aniline moiety"
    S. Kato, T. Kijima, Y. Shiota, T. Yoshihara, S. Tobita, K. Yoshizawa, and Y. Nakamura, Tetrahedron Lett., 57, 4604-4607 (2016)
    DOI:10.1016/j.tetlet.2016.09.002
  28. "Thermally induced intra-carboxyl proton shuttle in a molecular rack-and-pinion cascade achieving macroscopic crystal deformation"
    Y.-G. Huang, Y. Shiota, S.-Q. Su, S.-Q. Wu, Z.-S. Yao, G.-L. Li, S. Kanegawa, S. Kang, T. Kamachi, K. Yoshizawa, K. Ariga, and O. Sato, Angew. Chem. Int. Ed., 55, 14628-14632 (2016)
    DOI:10.1002/anie.201607886
  29. "Push-pull fluorenones and benzazulenequinones: regioselective [4 + 2] and [2 + 2] cycloadditions of benzopentalenequinone derivative and alkynes bearing an aniline moiety"
    S. Kato, T. Kijima, Y. Shiota, T. Yoshihara, S. Tobita, K. Yoshizawa, and Y. Nakamura, Tetrahedron Lett., 57, 4604-4607 (2016)
    DOI:10.1016/j.tetlet.2016.09.002
  30. "Directional Electron Transfer in Crystals of [CrCo] Dinuclear Complexes Achieved by a Chirality-Assisted Preparative Method"
    S. Kanegawa, Y. Shiota, S. Kang, K. Takahashi, H. Okajima, A. Sakamoto, T. Iwata, H. Kandori, and K. Yoshizawa, and O. Sato, J. Am. Chem. Soc., 138 (43), 14170-14173 (2016)
    DOI:10.1021/jacs.6b05089
  31. "Electrical conductivity of dithiophene-based diblock molecular Junctions"
    A. El-Nahas, A. Gamea, M. M. El-Hendawy, and K. Yoshizawa, Comp. Theoret. Chem., 1099, 64-74 (2017)
    DOI:10.1016/j.comptc.2016.11.012
  32. "A Platinum(0) Complex with a Square Planar Geometry"
    K. Takeuchi, H. Taguchi, I. Tanigawa, S. Tsujimoto, T. Matsuo, H. Tanaka, K. Yoshizawa, and F. Ozawa, Angew. Chem. Int. Ed., 55, 15347-15350 (2016)
    DOI:10.1002/anie.201609515
  33. "Direct Conversion of Methane to Methanol by Metal-Exchanged ZSM-5 Zeolite (Metal = Fe, Co, Ni, and Cu)"
    M. H. Mahyuddin, A. Staykov, Y. Shiota, and K. Yoshizawa, ACS Catal., 6, 8321-8331 (2016)
    DOI:10.1021/acscatal.6b01721
  34. "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?"
    A. Tahara, H. Tanaka, Y. Sunada, Y. Shiota, K. Yoshizawa, and H. Nagashima, J. Org. Chem., 81, 10900-10911 (2016)
    DOI:10.1021/acs.joc.6b01961

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2015

  1. "Selective Carbon Dioxide Adsorption of ε-Keggin-type Zincomolybdate-based Purely-Inorganic 3D Frameworks"
    Z. Zhang, M. Sadakane, S. Noro, T. Maruyama, T. Kamachi, K. Yoshizawa, and W. Ueda, J. Mater. Chem. A, 3, 746-755 (2015).
    DOI:10.1039/C4TA05496B
  2. "A Ferromagnetically Coupled Fe42 Cyanide-Bridged Nanocage"
    S. Kang, H. Zheng, T. Liu, K. Hamachi, S. Kanegawa, K. Sugimoto, Y. Shiota, S. Hayami, M. Mito, T. Nakamura, M. L. Baker, H. Nojiri, K. Yoshizawa, C. Duan, and O. Sato, Nature Commun., 6, 5955/1-6 (2015).
    DOI:10.1038/ncomms6955
  3. "Formation and Characterization of a Reactive Chromium(V)-Oxo Complex: A Mechanistic Insight into Hydrogen-Atom Transfer Reactions"
    H. Kotani, S. Kaida, T. Ishizuka, M. Sakaguchi, T. Ogura, Y. Shiota, K. Yoshizawa, and T. Kojima, Chem. Sci., 6, 945-955 (2015).
    DOI:10.1039/C4SC02285H
  4. "Controlling the Redox Properties of a Pyrroloquinolinequinone (PQQ) Derivative in a Ruthenium(II) Coordination Sphere"
    H. Mitome, T. Ishizuka, Y. Shiota, K. Yoshizawa, and T. Kojima, Dalton Trans., 44, 3151-3158 (2015).
    DOI:10.1039/C4DT03358B
  5. "Mechanistic Study of Methanol Oxidation by RuIV–oxo complexes"
    Y. Shiota, S. Takahashi, S. Ohzu, T. Ishizuka, T. Kojima, and K. Yoshizawa, J. Porphyrins Phthalocyanines., 19, 417-426 (2015).
    DOI:10.1142/S1088424615500285
  6. "Mechanistic Aspects in the Direct Synthesis of Hydrogen Peroxide from First Principles"
    J. Li, and K. Yoshizawa, Catal. Today, 248, 142-148 (2015).
    DOI:10.1016/j.cattod.2014.04.009
  7. "Computational Exploration of the Mechanism of the Hydrogenation Step of the Anthraquinone Process for Hydrogen Peroxide Production"
    T. Kamachi, T. Ogata, E. Mori, K. Iura, N. Okuda, M. Nagata, and K. Yoshizawa, J. Phys. Chem. C, 119, 8748-8754 (2015).
    DOI:10.1021/acs.jpcc.5b01325
  8. "Cobalt-Catalyzed Transformation of Molecular Dinitrogen into Silylamine under Ambient Reaction Conditions"
    R. Imayoshi, H. Tanaka, Y. Matsuo, M. Yuki, K. Nakajima, K. Yoshizawa, and Y. Nishibayashi, Chem. Eur. J., 21, 8905-8909 (2015).
    DOI:10.1002/chem.201501088
  9. "Catalytic Reduction of Dinitrogen into Ammonia by Use of Molybdenum-Nitride Complexes Bearing Tridentate Triphosphine as Catalysts"
    K. Arashiba, E. Kinoshita, S. Kuriyama, A. Eizawa, K. Nakajima, H. Tanaka, K. Yoshizawa, and Y. Nishibayashi, J. Am. Chem. Soc., 137, 5666-5669 (2015).
    DOI:110.1021/jacs.5b02579
  10. "Nitrogen fixation catalyzed by ferrocene-substituted dinitrogen-bridged dimolybdenum-dinitrogen complexes: unique behavior of ferrocene moiety as redox active site"
    S. Kuriyama, K. Arashiba, K. Nakajima, H. Tanaka, K. Yoshizawa, and Y. Nishibayashi, Chem. Sci., 6, 3940-3951 (2015).
    DOI:10.1039/C5SC00545K
  11. "Proton-Assisted Mechanism of NO Reduction on a Dinuclear Ruthenium Complex"
    T. Suzuki, H. Tanaka, Y. Shiota, P. K. Sajith, Y. Arikawa, and K. Yoshizawa, Inorg. Chem., 54, 7181-7191 (2015)
    DOI:10.1021/acs.inorgchem.5b00394
  12. "Synergic Catalysis of PdCu Alloy Nanoparticles within a Macroreticular Basic Resin for Hydrogen Production from Formic Acid"
    K. Mori, H. Tanaka, M. Dojo, K. Yoshizawa, and H. Yamashita, Chem. Eur. J., 21, 12085-12092 (2015)
    DOI:10.1002/chem.201501760
  13. "cis-1,2-Aminohydroxylation of Alkenes Involving a Catalytic Cycle of Osmium(III) and Osmium(V) Centers: OsV(O)(NHTs) Active Oxidant with a Macrocyclic Tetradentate Ligand"
    H. Sugimoto, A. Mikami, P. K. Sajith, Y. Shiota, K. Yoshizawa, K. Asano, T. Suzuki, and S. Itoh, Inorg. Chem., 54, 7073-7082 (2015).
    DOI:10.1021/acs.inorgchem.5b01083
  14. "Formation and Nitrile Hydrogenation Performance of Ru Nanoparticles on a K-doped Al2O3 Surface"
    S. Muratsugu, S. Kityakarn, F. Wang, N. Ishiguro, T. Kamachi, K. Yoshizawa, O. Sekizawa, T. Uruga, and T. Mizuki, Phys. Chem. Chem. Phys., 17, 24791-24802 (2015).
    DOI:10.1039/C5CP03456F
  15. "Redox Non-Innocent Behavior of Tris(2-Pyridylmethyl)amine Bound to a Lewis Acidic Rh(III) Ion Induced by C-H Deprotonation"
    H. Kotani, T. Sugiyama, T. Ishizuka, Y. Shiota, K. Yoshizawa, and T. Kojima, J. Am. Chem. Soc., 137, 11222-11225 (2015).
    DOI:10.1021/jacs.5b06237
  16. "Molecular design of electron transport with orbital rule: toward conductance-decay free molecular junctions"
    T. Tada, and K. Yoshizawa, Phys. Chem. Chem. Phys., 17, 32099-32110 (2015)
    DOI:10.1039/C5CP05423K
  17. "Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex"
    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, and O. Sato, Nature Commun., 6, 8810/1-7 (2015)
    DOI:10.1038/ncomms9810

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2014

  1. "Hydrogen Atom Abstraction Reactions Independent of C-H Bond Dissociation Energies of Organic Substrates in Water: Significance of Oxidant-Substrate Adduct Formation"
    T. Ishizuka, S. Ohzu, H. Kotani, Y. Shiota, K. Yoshizawa, and T. Kojima, Chem. Sci., 5, 1429-1436 (2014).
    DOI:10.1039/C3SC53002G
  2. "Enantioselective Alkylation by Binaphthyl Chiral Phase-Transfer Catalysts: A DFT-Based Conformational Analysis"
    T. Kamachi, and K. Yoshizawa, Org. Lett., 16, 472-472 (2014).
    DOI:10.1021/ol4033545
  3. "Mechanism of N–H Bond Cleavage of Aniline by a Dearomatized PNP-Pincer Type Phosphaalkene Complex of Iridium(I)"
    Y.-H. Chang, Y. Nakajima, H. Tanaka, K. Yoshizawa, and F. Ozawa, Organometallics, 33, 715-721 (2014).
    DOI:10.1021/om401053j
  4. "Unique Behavior of Dinitrogen-Bridged Dimolybdenum Complexes Bearing PNP Pincer Ligand toward Catalytic Reduction of Molecular Dinitrogen into Ammonia"
    H. Tanaka, K. Arashiba, S. Kuriyama, A. Sasada, K. Nakajima,
    K. Yoshizawa, and Y. Nishibayashi, Nature Commun, 5, 3737/1-11 (2014).
    DOI:10.1038/ncomms4737
  5. "Roles of Carboxylate Donors in O-O Bond Scission of Peroxodiiron(III) to High-Spin Oxodiiron(IV) with a New Carboxylate-Containing Dinucleating Ligand"
    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, Chem. Sci., 5, 2282-2292 (2014).
    DOI:10.1039/C3SC51541A
  6. "Role of Acidic Proton in the Decomposition of NO over Dimeric Cu(I) Active Sites in Cu-ZSM-5 Catalyst: A QM/MM Study"
    Sajith P. K., Y. Shiota, and K. Yoshizawa, ACS Catal., 4, 2075-2085 (2014).
    DOI:10.1021/cs500223z
  7. "Computational Mutation Design of Diol Dehydratase: Catalytic Ability toward Glycerol beyond the Wild-Type Enzyme"
    K. Doitomi, H. Tanaka, T. Kamachi, T. Toraya, and K. Yoshizawa, Bull. Chem. Soc. Jpn., 87, 950-959 (2014).
    DOI:10.1246/bcsj.20140115
  8. "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"
    S. Kuriyama, K. Arashiba, K. Nakajima, H. Tanaka, N. Kamaru, K. Yoshizawa, and Y. Nishibayashi, J. Am. Chem. Soc., 136, 9719-9731 (2014).
    DOI:10.1021/ja5044243
  9. "Binding of Scandium Ions to Metalloporphyrin–Flavin Complexes for Long-Lived Charge Separation"
    T. Kojima, R. Kobayashi, T. Ishizuka, S. Yamakawa, H. Kotani, T. Nakanishi, K. Ohkubo, Y. Shiota, K. Yoshizawa, and S. Fukuzumi, Chem. Eur. J., 20, 15518-15532 (2014).
    DOI:10.1002/chem.201403960
  10. "Molecular Motor-driven Abrupt Anisotropic Shape Change in a Single Crystal of a Ni Complex"
    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, and O. Sato, Nature Chem., 6, 1079-1083 (2014).
    DOI:10.1038/nchem.2092
  11. "Cleavage and Formation of Molecular Dinitrogen in a Single System Assisted by Molybudenum Complexes Bearing Ferrocenyldiphosphine"
    T. Miyazaki, H. Tanaka, Y. Tanabe, M. Yuki, K. Nakajima, K. Yoshizawa, and Y. Nishibayashi, Angew. Chem. Int. Ed., 53, 11488-11492 (2014).
    DOI:10.1002/anie.201405673
  12. "QSAR Study on the Inhibition Mechanism of Matrix Metalloproteinase-12 by Arylsulfone Analogues Based on Molecular Orbital Calculations"
    S. Hitaoka, H. Chuman, and K. Yoshizawa, Org. Biomol. Chem., 13, 793-806 (2014).
    DOI:10.1039/C4OB01843E
  13. "Photoswitching of Conductance through Salicylidene Methylamine"
    A. Staykov, M. Watanabe, T. Ishihara, and K. Yoshizawa, J. Phys. Chem. C, 118, 27539-27548 (2014).
    DOI:10.1021/jp5081884
  14. "A Tetranuclear Ru(II) Complex with a Dinucleating Ligand Forming Multi-Mixed-Valence States"
    S. Ohzu, T. Ishizuka, H. Kotani, Y. Shiota, K. Yoshizawa, and T. Kojima, Inorg. Chem., 53, 12677-12679 (2014).
    DOI:10.1021/ic502422u

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2013

  1. "DFT Study of the Mechanism for Methane Hydroxylation by Soluble Methane Monooxygenase (sMMO): Effects of Oxidation State, Spin State, and Coordination Number"
    S.-P. Huang, Y. Shiota, and K. Yoshizawa, Dalton Trans., 42, 1011-1023 (2013).
    DOI:10.1039/C2DT31304A
  2. "Thiophene-Fused Bisdehydro[12]annulene that Undergoes the [2+2] Alkyne Cycloaddition by Either Light or Heat"
    A. Fukazawa, H. Oshima, Y. Shiota, S. Takahashi, K. Yoshizawa, and S. Yamaguchi, J. Am. Chem. Soc., 135, 1731-1734 (2013).
    DOI:10.1021/ja3126849 Selected as “SYNFACTS, S002113SF”
  3. "Heteronuclear RuIIAgI Complexes Having a Pyrroloquinolinequinone (PQQ) Derivative as a Bridging Ligand"
    H. Mitome, T. Ishizuka, Y. Shiota, K. Yoshizawa, and T. Kojima, Inorg. Chem., 52, 2274-2276 (2013).
    DOI:10.1021/ic302617b
  4. "Complete Photochromic Structural Change of Ruthenium(II)-Diimine Complexes Based on the Control of the Excited States by Metallation"
    T. Sawaki, T. Ishizuka, M. Kawano, Y. Shiota, K. Yoshizawa, and T. Kojima, Chem. Eur. J., 19, 8978-8990 (2013).
    DOI:10.1002/chem.201300437
  5. "Multiply-Fused Porphyrins—Effects of Extended π-Conjugation on the Optical and Electrochemical Properties"
    T. Ishizuka, Y. Saegusa, Y. Shiota, K. Ohtake, K. Yoshizawa, and T. Kojima, Chem. Commun. , 49, 5939-5941 (2013).
    DOI:10.1039/C3CC42831A
  6. "Role of Tyrosine Residue in Methane Activation at the Dicopper Site of pMMO: A DFT Study"
    Y. Shiota, G. Juhász, and K. Yoshizawa, Inorg. Chem. , 52, 7907-7917 (2013).
    DOI:10.1021/ic400417d
  7. "Bipod Dicyano Anchor Unit for Single Molecular Spintronic Devices"
    Y. Tsuji, T. Semoto, and K. Yoshizawa, ChemPhysChem, 14, 2470-2475 (2013).
    DOI:10.1002/cphc.201300136
  8. "Asymmetric Diarylethene as a Dual-Functional Device Combining Switch and Diode"
    Y. Tsuji, J. Koga, and K. Yoshizawa, Bull. Chem. Soc. Jpn., 86, 947-954 (2013).
    DOI:10.1246/bcsj.20130089
  9. "Facile N–H Bond Cleavage of Ammonia by an Iridium Complex Bearing a Non-innocent PNP-Pincer Type Phosphaalkene Ligand"
    Y.-H. Chang, Y. Nakajima, H. Tanaka, K. Yoshizawa, and F. Ozawa, J. Am. Chem. Soc., 135, 11791-11794 (2013).
    DOI:10.1021/ja407163z
  10. "Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds"
    S. Huang, Q. Zhang, Y. Shiota, T. Nakagawa, H. Kuwabara, K. Yoshizawa, and C. Adachi, J. Chem. Theor. Comp., 9, 3872-3877 (2013).
    DOI:10.1021/ct400415r
  11. "Multi-Step Spin Crossover Accompanied by Symmetry Breaking in an Fe(III) Complex: Crystallographic Evidence and DFT Studies"
    Z.-Y. Li, J.-W. Dai, Y. Shiota, K. Yoshizawa, S. Kanegawa, and O. Sato, Chem. Eur. J., 19, 12948-12952 (2013).
    DOI:10.1002/chem.201302272
  12. "Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal–Oxo Species"
    K. Yoshizawa, Bull. Chem. Soc. Jpn.,86, 1083-1116 (2013).
    10.1246/bcsj.20130127 Submitted as an “Award Account”
  13. "Oxidation of Silanes to Silanols on Pd Nanoparticles: H2 Desorption Accelerated by Surface Oxygen Atom"
    T. Kamachi, K. Shimizu, D. Yoshihiro, K. Igawa, K. Tomooka, and K. Yoshizawa, J. Phys. Chem. C, 117, 22967-22973 (2013).
    DOI:10.1021/jp408269s
  14. "Light-induced Spin-crossover Actuated Single-chain Magnet"
    T. Liu, H. Zheng, S. Kang, Y. Shiota, S. Hayami, M. Mito, O. Sato, K. Yoshizawa, S. Kanegawa, and C. Duan Nature Commun., 4, 2826/1-6 (2013).
    DOI:10.1038/ncomms3826
  15. "Role of Edge Oxygen Atoms on the Adhesive Interaction between Carbon Fiber and Epoxy Resin"
    T. Semoto, Y. Tsuji, H. Tanaka, and K. Yoshizawa, J. Phys. Chem. C, 117, 24830-24835 (2013).
    DOI:10.1021/jp407835d

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2012

  1. "Initial Step of B12-Dependent Enzymatic Catalysis: Energetic Implications Regarding Involvement of One-electron Reduced Form of Adenosylcobalamin Cofactor"
    P. M. Kozlowski, T. Kamachi, M. Kumar, and K. Yoshizawa, J. Biol. Inorg. Chem., 17, 293-300 (2012).
    DOI:10.1007/s00775-011-0850-3
  2. "Mechanistic Insight into the Cleavage of an Aromatic C–C Bond by Tungsten"
    J. Li, and K. Yoshizawa, Chem. Eur. J., 16,783-787 (2012).
    DOI:10.1002/chem.201101899
  3. "Orbital Views on Electron Transport Properties of Cyclophanes: Insight into Intermolecular Transport"
    X. Li, A. Staykov, and K. Yoshizawa, Bull. Chem. Soc. Jpn, 85, 181-188 (2012).
    DOI:10.1246/bcsj.20110256 Received "BCSJ Award"
  4. "Molecular Rectifier Based on π-π Stacked Charge Transfer Complex"
    Y. Tsuji, A. Staykov, and K. Yoshizawa, J. Phys. Chem. C, 116, 2575-2580 (2012).
    DOI:10.1021/jp209547a
  5. "Reductive Elimination Reaction Pathway for Methylcobalamin-mediated Homocysteine to Methionine Conversion: Mechanistic Ramifications for the Catalytic Cycle of Cobalamin-Dependent Methionine Synthase"
    P. M. Kozlowski, T. Kamachi, M. Kumar, and K. Yoshizawa, J. Biol. Inorg. Chem., 17, 611-619 (2012).
    DOI:10.1007/s00775-012-0881-4
  6. "Reversible Electron Transfer in a Linear {Fe2Co} Trinuclear Complex Induced by Thermal Treatment and Photoirradiation"
    T. Liu, D.-P. Dong, S. Kanegawa, S. Kang, O. Sato, Y. Shiota, K. Yoshizawa, S. Hayami, S. Wu, and C.-Y. Duan, Angew. Chem., Int. Ed., 51, 4367-4370 (2012).
    DOI:10.1002/anie.201201305
  7. "Naphthalene and Anthracene Complexes Sandwiched by Two Cp*FeI Fragments: Strong Electronic Coupling Between the FeI Centers"
    T. Hatanaka, Y. Ohki, T. Kamachi, T. Nakayama, K. Yoshizawa, M. Katada, and K. Tatsumi, Chem. Asian J., 7, 1231-1242 (2012).
    DOI:10.1002/asia.201101037 Selected as "Cover Article"
  8. "Substrate Specificity of Fluoroacetate Dehalogenase: An Insight from Crystallographic Analysis, Fluorescence Spectroscopy, and Theoretical Computations"
    T. Nakayama, T. Kamachi, K. Jitsumori, R. Omi, K. Hirotsu, N. Esaki, T. Kurihara, and K. Yoshizawa, Chem. Eur. J., 18, 8392-8402 (2012).
    DOI:10.1002/chem.201103369
  9. "Molecular Understanding of the Adhesive Force between a Metal Oxide Surface and an Epoxy Resin: Effects of Surface Water"
    T. Semoto, Y. Tsuji, and K. Yoshizawa, Bull. Chem. Soc. Jpn., 85, 672-678 (2012).
    DOI:10.1246/bcsj.20120028 Received "BCSJ Award"
  10. "Substituent Effects in Thermal Reactions of a Silene with Silyl-Substituted Alkynes: A Theoretical Study"
    H. Tanaka, Y. Shiota, K. Hori, A. Naka, M. Ishikawa, and K. Yoshizawa, Organometallics, 31, 4737-4747 (2012).
    DOI:10.1021/om300310g
  11. "Orbital Determining Spintronic Propertie of a π-Conjugated System"
    Y. Tsuji, A. Staykov, and K. Yoshizawa, J. Phys. Chem. C, 116, 16325-16332 (2012).
    DOI:10.1021/jp305448q
  12. "Oxygen Activation on Nanometer-Size Gold Nanoparticles"
    A. Staykov, T. Nishimi, K. Yoshizawa, and T. Ishihara, J. Phys. Chem. C, 116, 15992-16000 (2012).
    DOI:10.1021/jp301898t
  13. "Current Rectification in Nitrogen and Boron Doped Nanographenes and Cyclophanes"
    A. Staykov, X. Li, Y. Tsuji, and K. Yoshizawa, J. Phys. Chem. C, 116, 18451-18459 (2012).
    DOI:10.1021/jp303843k
  14. "Quantum mechanical/molecular mechanical study of a mechanism for heme oxidation by heme oxygenase"
    T. Kamachi, T. Nishimi, and K. Yoshizawa, Dalton Trans., 41, 11642-11650 (2012).
    DOI:10.1039/C2DT30777D
  15. "An Orbital Rule for Electron Transport in Molecules"
    K. Yoshizawa, Acc. Chem. Res., 45, 1612-1621 (2012).
    DOI:10.1021/ar300075f
  16. "Orbital Control of Single-Molecule Conductance Perturbed by π-accepting Anchor Groups: Cyanide and Isocyanide"
    J. Koga, Y. Tsuji, and K. Yoshizawa, J. Phys. Chem. C, 116, 20607-20616 (2012).
    DOI:10.1021/jp3068156
  17. "Surface Oxygen Atom as Cooperative Ligand in Pd Nanoparticles Catalysis for Selective Hydration of Nitriles to Amides in Water: Experimental and Theoretical Studies"
    K. Shimizu, T. Kubo, A. Satsuma. T. Kamachi, and K. Yoshizawa, ACS Catalysis, 2, 2467-2474 (2012).
    DOI:10.1021/cs3006154
  18. "Inactivation Mechanism of Glycerol Dehydration by Diol Dehydratase from Combined QM/MM Calculations"
    K. Doitomi, T. Kamachi, T. Toraya, and K. Yoshizawa, Biochemistry, 51, 9202-9210 (2012).
    DOI:10.1021/bi300488u
  19. "Iron-Catalyzed Transformation of Molecular Dinitrogen into Silylamine under Ambient Conditions"
    M. Yuki, H. Tanaka, K. Sasaki, Y. Miyake, K. Yoshizawa, and Y. Nishibayashi, Nature Commun., 3, 1254/1-6 (2012).
    DOI:10.1038/ncomms2264
  20. "Current Rectification through π-π Stacking in Multilayered Donor-Acceptor Cyclophanes"
    Y. Tsuji and K. Yoshizawa, J. Phys. Chem. C, 116, 26625-26635 (2012).
    DOI:10.1021/jp308849t
  21. "Hydrolytic Enantioselective Protonation of Dienyl Esters and a Racemic β-Diketone with Chiral Phase-Transfer Catalysts"
    E. Yamamoto, D. Gokuden, A. Nagai, T. Kamachi, K. Yoshizawa, A. Hamasaki, T. Ishida, and M. Tokunaga, Org. Lett., 14, 6178-6181 (2012).
    DOI:10.1021/ol3027363

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2011

  1. "Electrochemical and Photochemical Cyclization and Cycloreversion of Diarylethenes and Diarylethene-Capped Sexithiophene Wires"
    A. Staykov, J. Areephong, W. Browne, B. Feringa, and K. Yoshizawa, ACS Nano, 5, 1165-1178 (2011).
    DOI:10.1021/nn102806z
  2. "Phosphine Sulfides as an Anchor Unit for Single Molecule Junction"
    A. Fukazawa, M. Kiguchi, S. Tange, Y. Ichihashi, Q. Zhao, T. Takahashi, T. Konishi, K. Murakoshi, Y. Tsuji, A. Staykov, K. Yoshizawa, and S. Yamaguchi, Chemistry Letters, 40, 174-176 (2011).
    DOI:10.1246/cl.2011.174
  3. "Molybdenum-Catalyzed Transformation of Molecular Dinitrogen into Silylamine: Experimental and DFT Study on Remarkable Role of Ferrocenyldiphosphine Ligands"
    H. Tanaka, A. Sasada, T. Kouno, M. Yuki, Y. Miyake, H. Nakanishi, Y. Nishibayashi, and K. Yoshizawa, Journal of the American Chemical Society, 133, 3498-3506 (2011).
    DOI:10.1021/ja109181n
  4. "Conductance through Short DNA Molecules"
    A. Staykov, Y. Tsuji, and K. Yoshizawa, Journal of Physical Chemistry C, 115, 3481-3490 (2011).
    DOI:10.1021/jp110803a
  5. "Catalytic Roles of the Metal Ion in the Substrate-Binding Site of Coenzyme B12-Dependent Diol Dehydratase"
    T. Kamachi, K. Doitomi, M. Takahata, T. Toraya, and K. Yoshizawa, Inorganic Chemistry, 50, 2944-2952 (2011).
    DOI:10.1021/ic102352b
  6. "Generation of Adenosyl Radical from S-Adenosylmethionine (SAM) in Biotin Synthase"
    T. Kamachi, T. Kouno, K. Doitomi, and K. Yoshizawa, Journal of Inorganic Biochemistry, 105, 850-857 (2011).
    DOI:10.1016/j.jinorgbio.2011.03.013
  7. "Orbital Views of Molecular Conductance Perturbed by Anchor Units"
    Y. Tsuji, A. Staykov, and K. Yoshizawa, Journal of the American Chemical Society, 133, 5955-5960 (2011).
    DOI:10.1021/ja111021e
  8. "Mechanistic Insights of Photochromic Behaviors with a Ruthenium(II)-Pterin Complex"
    T. Ishizuka, T. Sawaki, S. Miyazaki, M. Kawano, Y. Shiota, K. Yoshizawa, S. Fukuzumi, and T. Kojima, Chemistry – A European Journal, 17, 6652-6662 (2011).
    DOI:10.1002/chem.201003522.
  9. "Theoretical Study of the Decomposition and Hydrogenation of H2O2 on Pd and Pd/Au Surfaces: Understanding toward High Selectivity of H2O2 Synthesis"
    J. Li, A. Staykov, T. Ishihara, and K. Yoshizawa, Journal of Physical Chemistry C, 115, 7392-7398 (2011).
    DOI:10.1021/jp1070456
  10. "Mechanistic Study on the Production of Hydrogen Peroxide in the Anthraquinone Process"
    T. Nishimi, T. Kamachi, K. Kato, T. Kato, and K. Yoshizawa, European Journal of Organic Chemistry, 22, 4113-4120 (2011).
    DOI:10.1002/ejoc.201100300
    Selected as "Cover Article"
  11. "Theoretical Study on the Formation of Silacyclopropene from Acylsilane and Acetylene via Silene-to-Silylene Rearrangement"
    H. Tanaka, Y. Kondo, Y. Shiota, A. Naka, M. Ishikawa, and K. Yoshizawa, Organometallics, 30, 3160-3167 (2011).
    DOI:10.1021/om2002393
  12. "Molecular Understanding of the Adhesive Force between Metal Oxide Surface and Epoxy Resin"
    T. Semoto, Y. Tsuji, and K. Yoshizawa, Journal of Physical Chemistry C, 115, 11701-11708 (2011).
    DOI:10.1021/jp202785b
  13. "Theoretical Study of Oxidation of Cyclohexane Diol to Adipic Anhydride by RuIVO tpa complex (tpa = Tris(2-pyridylmethyl)amine)"
    Y. Shiota, J. M. Herrera, G. Juhász, T. Abe, S. Ohzu, T. Ishizuka, T. Kojima, and K. Yoshizawa, Inorganic Chemistry, 50, 6200-6209 (2011).
    DOI:10.1021/ic200481n
  14. "Dependence of Single-Molecule Conductance on Molecule Junction Symmetry"
    M. Taniguchi, M. Tsutsui, R. Mogi, T. Sugawara, Y. Tsuji, K. Yoshizawa, and T. Kawai, Journal of the American Chemical Society, 133, 11426-11429 (2011).
    DOI:10.1021/ja2033926
  15. "Orbital Views of the Electron Transport through Heterocyclic Aromatic Hydrocarbons"
    X. Li, A. Staykov, and K. Yoshizawa, Theoretical Chemistry Accounts, 50, 6200-6209 (2011).
    DOI:10.1007/s00214-011-0968-y
  16. "Silicon–carbon unsaturated compounds. 77. Thermal behavior of cis- and trans-1-silacyclobut-3-ene formed from Pivaloyl[tert-butylbis(trimethylsilyl)]silane and tert-butylacetylene"
    A. Naka, H. Kawasaki, H. Fujimoto, K. Yoshizawa, and M. Ishikawa, Journal of Organometallic Chemistry, 696, 3693-3696 (2011).
    DOI:10.1016/j.jorganchem.2011.08.018
  17. "Catalytic Hydrogenation of Carbon Dioxide with a Highly Active Hydride on Ir(III)–Pincer Complex: Mechanism for CO2 Insertion and Nature of Metal–Hydride Bond"
    J. Li, and K. Yoshizawa, Bulletin of the Chemical Society of Japan, 84, 1039-1048 (2011).
    DOI:10.1246/bcsj.20110128
    "Selected Paper."
  18. "Computational Evidences for Hydrogen Generation via Reductive Cleavage of Water and α-H Abstraction on a Molybdenum Complex"
    J. Li, and K. Yoshizawa, Angewandte Chemie International Edition, 50,11972-11975 (2011).
    DOI:10.1002/anie.201102917
  19. "Proton-Coupled Electron Shuttling in a Covalently Linked Ruthenium-Copper Heterodinuclear Complex"
    T. Ishizuka, K. Tobita, Y. Yano, Y. Shiota, K. Yoshizawa, S. Fukuzumi, and T. Kojima, Journal of the American Chemical Society, 133, 18570-18573 (2011).
    DOI:10.1021/ja208141b
  20. "Theoretical Revisit of the Direct Synthesis of H2O2 on Pd and Au@Pd Surfaces: A Comprehensive Mechanistic Study"
    J. Li, T. Ishihara, and K. Yoshizawa, Journal of Physical Chemistry C, 115, 7392-7398 (2011).
    DOI:10.1021/jp208118e

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2010

  1. "DFT study on Activation and Protonation of Dinitrogen on Cubane-Type MIr3S4 Clusters (M = V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, and W)"
    H. Tanaka, F. Ohsako, H. Seino, Y. Mizobe and K. Yoshizawa, Inorganic Chemistry, 49, 2464-2470 (2010).
    DOI:10.1021/ic902414n
  2. "Theoretical Analysis of Diradical Nature of Adenosylcobalamin Cofactor–Tyrosine Complex in B12-Dependent Mutases: Inspiring PCET Driven Enzymatic Catalysis"
    P. M. Kozlowski, T. Kamachi, M. Kumar, T. Nakayama, and K. Yoshizawa, Journal of Physical Chemistry B, 114, 5928-5939 (2010).
    DOI:10.1021/jp100573b
  3. "Synthesis and Characterization of Ruthenium(II)-Pyridylamine Complexes with Catechol Pendants as Metal Binding Sites"
    T. Kojima, N. Hirasa, D. Noguchi, S. Miyazaki, Y. Shiota, K. Yoshizawa, and S. Fukuzumi, Inorganic Chemistry, 49, 3737-3745 (2010).
    DOI:10.1021/ic902070q
  4. "Theoretical Study of Thermal Spin Transition between the Singlet State and the Quintet State in the [Fe(2-pic)3]2+ Spin Crossover System (2-pic: 2-picolylamine)"
    Y. Shiota, D. Sato, G. Juhász, and K. Yoshizawa, Journal of Physical Chemistry A, 114, 5862-5877 (2010).
    DOI:10.1021/jp9122002
  5. "Orbital Views of the Electron Transport through Polycyclic Aromatic Hydrocarbons with Different Molecular Sizes and Edge Type Structures"
    X. Li, A. Staykov, and K. Yoshizawa, Journal of Physical Chemistry C, 114, 9997-10003 (2010).
    DOI:10.1021/jp102280r
  6. "Mixed-Metal Complex [Fe(bipe)(Au(CN)2)2MeOH] with Gold Clusters: A Novel Two-Dimensional Polyrotaxane Net Clipped by Aurophilic Interaction"
    H. Xu, G. Juhász, K. Yoshizawa, M. Takahashi, S. Kanegawa, and O. Sato, Crystal Engineering Communications, 12, 4031-4034 (2010).
    DOI:10.1039/C0CE00376J
  7. "A Low-Spin Ruthenium(IV)-Oxo Complex: Does the Spin State Have Impact on the Reactivity?"
    T. Kojima, Y. Hirai, Y. Shiota, K. Yoshizawa, K. Ikemura, T. Ogura, and S. Fukuzumi, Angewandte Chemie International Edition, 49, 8449-8453 (2010).
    DOI:10.1002/anie.201002733
  8. "Theoretical Study of the Mechanism of Valence Tautomerism in Cobalt Complexes"
    D. Sato, Y. Shiota, G. Juhász, and K. Yoshizawa, Journal of Physical Chemistry A, 114, 12928-12935 (2010).
    DOI:10.1021/jp107391x

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2009

  1. "Comparison of the Reactivity of Bis(µ-oxo)CuIICuIII and CuIIICuIII Species to Methane"
    Y. Shiota, and K. Yoshizawa, Inorganic Chemistry, 48, 838-845 (2009).
  2. "Photochemical Reversibility of Ring-Closing and Ring-Opening Reactions in Diarylperfluorocyclopentenes"
    A. Staykov, and K. Yoshizawa, Journal of Physical Chemistry C, 113, 3826-3834 (2009).
  3. "Bistability of Magnetization without Spin-Transition in a High-Spin Cobalt(II) Complex due to Angular Momentum Quenching"
    G. Juhász, R. Matsuda, S. Kanegawa, K. Inoue, O. Sato, and K. Yoshizawa, Journal of the American Chemical Society, 131, 4560-4561 (2009).
  4. "DFT Study on N2 Activation by a Hydride-Bridged Diniobium Complex. N≡N Bond Cleavage Accompanied by H2 Evolution"
    H. Tanaka, Y. Shiota, T. Matsuo, H. Kawaguchi, and K. Yoshizawa, Inorganic Chemistry, 48, 3875–3881 (2009).
  5. "What is the Identity of the Metal Ions in the Active Sites of Coenzyme B12-Dependent Diol Dehydratase? A Computational Mutation Analysis"
    T. Kamachi, M. Takahata, T. Toraya, and K. Yoshizawa, Journal of Physical Chemistry B, 113, 8435-8438 (2009).
    Selected as "Cover Article"
  6. "Catalytic Mechanism of Fluoroacetate Dehalogenase: Computational Exploration of the Biological Dehalogenation"
    T. Kamachi, T. Nakayama, O. Shitamichi, K. Jitsumori, T. Kurihara, N. Esaki, and K. Yoshizawa, Chemistry-A European Journal, 15, 7394-7403 (2009).
  7. "Orbital View Concept Applied on Photoswitching Systems"
    Y. Tsuji, A. Staykov, and K. Yoshizawa, Thin Solid Films, 518, 264-267 (2009).
  8. "Metal–Ligand Cooperation in H2 Production and H2O Decomposition on a Ru(II) PNN Complex: the Role of Ligand Dearomatization–Aromatization"
    J. Li, Y. Shiota, and K. Yoshizawa, Journal of the American Chemical Society, 131, 13584-13585 (2009).
  9. "Stereochemistry of Disilanylene–Containing Cyclic Compounds. Synthesis and Palladium–Catalyzed Reactions of cis- and trans-3,4-Benzo-1,2-diisopropyl-1,2-dimethyl-1,2-disilacyclobut-3-ene"
    A. Naka, J. Sakata, J. Ikadai, H. Kawasaki, J. Ohshita, A. Kunai, K. Yoshizawa, and M. Ishikawa, Zeitschrift für Naturforschung B, 64, 1580-1590 (2009).
  10. "Nickel(II), Palladium(II), and Platinum(II) η3-Allyl Complexes Bearing a Bidentate Titanium(IV) Phosphinoamide Ligand: A Ti-M2 Dative Bond Enhances the Electrophilicity of the π-Allyl Moiety"
    H. Tsutsumi, Y. Sunada, Y. Shiota, K. Yoshizawa, and H. Nagashima, Organometallics, 28, 1988-1991 (2009).
  11. "Silicon-Carbon Unsaturated Compounds. 76. Photochemical and Thermal Behavior of 1-Silacyclobut-3-enes Generated from the Reaction of Pivaloyltris(trimethylsilyl)silane with tert-Butylacetylene"
    A. Naka, N. Senba, S. Motoike, H. Fujimoto, T. Miura, H. Kobayashi, K. Yoshizawa, and M. Ishikawa, Organometallics, 28, 5641-5646 (2009).
  12. "Orbital Control of the Conductance Photoswitching in Diarylethene"
    Y. Tsuji, A. Staykov, and K. Yoshizawa, Journal of Physical Chemistry C, 113, 21477-21483 (2009).

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2008

  1. "Theoretical Analysis of the Reaction Mechanism of Biotin Carboxylase"
    Y. Ito, H. Kondo, Y. Shiota, and K. Yoshizawa, Journal of Chemical Theory and Computation, 4, 366-374 (2008).
  2. "Synthesis and Characterization of Novel Ferrocene-Containing Pyridylamine Ligand and Their Ruthenium(II) Complexes: Electronic Communication through Hydrogen-bonded Amide Linkage"
    T. Kojima, D. Noguchi, T. Nakayama, Y. Inagaki, Y. Shiota, K. Yoshizawa, K. Ohkubo, and S. Fukuzumi, Inorganic Chemistry, 47, 886-895 (2008).
  3. "Silicon-Carbon Unsaturated Compounds. 74. Thermal Behavior of 1-Silacyclobut-3-enes Generated from the Reaction of Acylpolysilanes with tert-Butylacetylene"
    A. Naka, S. Motoike, N. Senbu, J. Ohshita, A. Kunai, K. Yoshizawa, and M. Ishikawa, Organometallics, 27, 2750-2755 (2008).
  4. "DFT Study on Chemical N2 Fixation by Using a Cubane-Type RuIr3S4 Cluster: Energy Profile for Binding and Reduction of N2 to Ammonia via Ru–N–NHx (x = 1-3) Intermediates with Unique Structures"
    H. Tanaka, H. Mori, H. Seino, M. Hidai, Y. Mizobe, and K. Yoshizawa, Journal of the American Chemical Society, 130, 9037-9047 (2008).
  5. "Rutenium-Catalyzed Selective and Efficient Oxygenation of Hydrocarbons with Water as an Oxygen Source"
    Y. Hirata, T. Kojima, Y. Mizutani, Y. Shiota, K. Yoshizawa, and S. Fukuzumi, Angewandte Chemie International Edition, 47, 5772-5776 (2008).
  6. "Orbital Views of the Electron Transport in Molecular Devices"
    K. Yoshizawa, T. Tada, and A. Staykov, Journal of the American Chemical Society, 130, 9406-9413 (2008).
  7. "Mechanism and Kinetics of Cyanide Decomposition by Ferrate"
    T. Kamachi, T. Nakayama, and K. Yoshizawa, Bulletin of the Chemical Society of Japan, 81, 1212-1218 (2008).
    "BCSJ Award" received.
  8. "Theoretical Study of Long-Range Electron Transport in Molecular Junctions"
    D. Nozaki, Y. Girard, and K. Yoshizawa, Journal of Physical Chemistry C, 112, 17408-17415 (2008).
  9. "Combined Experimental and Theoretical Approach to Understand the Reactivity of a Mononuclear Cu(II)–Hydroperoxo Complex in Oxygenation Reactions"
    T. Kamachi, Y.-M. Lee, T. Nishimi, J. Cho, K. Yoshizawa, and W. Nam, Journal of Physical Chemistry A, 112, 13102-13108 (2008).
  10. "Quantum Chemical Approach to the Mechanism for the Biological Conversion of Tyrosine to Dopaquinone"
    T. Inoue, Y. Shiota, and K. Yoshizawa, Journal of the American Chemical Society, 130, 16890-16897 (2008).
  11. "Theoretical Study of the Direct Synthesis of H2O2 on Pd and Pd/Au Surfaces"
    A. Staykov, T. Kamachi, T. Ishihara, and K. Yoshizawa, Journal of Physical Chemistry C, 112, 19501-19505 (2008).

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2007

  1. "Does Cob(II)alamin Act as a Conductor in Coenzyme B12 Dependent Mutases?"
    P. M. Kozlowski, T. Kamachi, T. Toraya, and K. Yoshizawa, Angewandte Chemie International Edition, 46, 980-983 (2007).
  2. "Vibronic Interaction in Metalloporphyrin π-Anion Radicals"
    K. Yoshizawa, T. Nakayama, T. Kamachi, and P. M. Kozlowski, Journal of Physical Chemistry A, 111, 852-857 (2007).
  3. "Photoswitching of Conductivity through a Diarylperfluorocyclopentene Nanowire"
    A. Staykov, D. Nozaki, and K. Yoshizawa, Journal of Physical Chemistry C, 111, 3517-3521 (2007).
  4. "Combined Experimental and Theoretical Evidence for Nonheme Iron(III)-Alkylperoxo Species as a Sluggish Oxidant in Oxygenation Reactions"
    M. S. Seo, T. Kamachi, T. Kouno, K. Murata, M. J. Park, K. Yoshizawa, and W. Nam, Angewandte Chemie International Edition, 46, 2291-2294 (2007).
  5. "Theoretical Study of Donor-π-Bridge-Acceptor Unimolecular Rectifier"
    A. Staykov, D. Nozaki, and K. Yoshizawa, Journal of Physical Chemistry C, 111, 11699-11705 (2007).
  6. "Computational Mutation Analysis of Coenzyme B12-Dependent Diol Dehydratase"
    T. Kamachi, T. Toraya, and K. Yoshizawa, Chemistry-A European Journal, 13, 7864-7873 (2007).
  7. "DFT Analysis of Cubane-Type FeIr3S4 Clusters. Dinitrogen Binding and Activation at the Tetrahedral Fe Site"
    P. M. Kozlowski, Y. Shiota, S. Gomita, H. Seino, Y. Mizobe, and K. Yoshizawa, Bulletin of the Chemical Society of Japan, 80, 2323-2328 (2007).

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2006

  1. "DFT Calculations of the Cubane-Type Mo2Ru2S4 Clusters. Stability of the Possible Dinitrogen Cluster and the Isolable Acetonitrile Cluster"
    K. Yoshizawa, N. Kihara, Y. Shiota, H. Seino, and Y. Mizobe, Bulletin of the Chemical Society of Japan, 79, 53-58 (2006).
  2. "Catalytic Mechanism of Dopamine β-Monooxygenase Mediated by Cu(III)–Oxo"
    K. Yoshizawa, N. Kihara, T. Kamachi, and Y. Shiota, Inorganic Chemistry, 45, 4034-3041 (2006).
  3. "How Axial Ligands Control the Reactivity of High-Valent Iron(IV)–Oxo Porphyrin π-Cation Radicals in Alkane Hydroxylation: A Computational Study"
    T. Kamachi, T. Kouno, W. Nam, and K. Yoshizawa, Journal of Inorganic Biochemistry, 100, 751-754 (2006).
  4. "QM/MM Study on the Catalytic Mechanism of Benzene Hydroxylation over Fe–ZSM-5"
    Y. Shiota, K. Suzuki, and K. Yoshizawa, Organometallics, 25, 3118-3123 (2006).
  5. "Non-Radical Mechanism for Methane Hydroxylation by Iron-Oxo Complexes"
    K. Yoshizawa, Accounts of Chemical Research, 39, 375-382 (2006).
  6. "Conversion of Methane to Methanol at the Mononuclear and Dinuclear Copper Sites of Particulate Methane Monooxygenase (pMMO): A DFT and QM/MM Study"
    K. Yoshizawa, and Y. Shiota, Journal of the American Chemical Society, 128, 9873-9881 (2006).
  7. "Theoretical Study of a Neutral, Doubly Protonated, and Doubly Deprotonated Porphyrin Dithiolate used as a Molecular Switch"
    Y. Girard, M. Kondo, and K. Yoshizawa, Chemical Physics, 327, 77-84 (2006).
  8. "Quantum Size Effect of Finite-Length Carbon Nanotubes"
    T. Yumura, D. Nozaki, K. Hirahara, S. Bandow, S. Iijima, and K. Yoshizawa, Royal Society of Chemistry, Annual Reports Progress of Chemistry, Section C, 102, 71-91 (2006).

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2005

  1. "Electronic Structures and Band Gaps of Chains and Sheets Based on Phenylacetylene Units"
    M. Kondo, D. Nozaki, M. Tachibana, T. Yumura, and K. Yoshizawa, Chemical Physics, 312, 289-297 (2005).
  2. "Participation of Multioxidants in the pH Dependence of the Reactivity of Ferrate(VI)"
    T. Kamachi, T. Kouno, and K. Yoshizawa, Journal of Organic Chemistry, 70, 4380-4388 (2005).
  3. "Computational Exploriation of the Catalytic Mechanism of Dopamine β-Monooxygenase: Modeling of Its Mononuclear Copper Active Sites"
    T. Kamachi, N. Kihara, Y. Shiota, and K. Yoshizawa, Inorganic Chemistry, 44, 4226-4236 (2005).
  4. "Quantum Transport Effects in Copper(II) Phthalocyanine Sandwiched between Gold Nanoelectrodes"
    T. Tada, S. Hamayama, M. Kondo, and K. Yoshizawa, Journal of Physical Chemistry B, 109, 12443-12448 (2005).
  5. "Mechanism for the Direct Oxidation of Benzene to Phenol"
    Y. Shiota, K. Suzuki, and K. Yoshizawa, Organometallics, 24, 3532-3538 (2005).
  6. "A Theoretical Measurement of the Quantum Transport through an Optical Molecular Switch"
    M. Kondo, T. Tada, and K. Yoshizawa, Chemical Physics Letters, 412, 55-59 (2005).
  7. "Water-Assisted Oxo Mechanism for Heme Metabolism"
    T. Kamachi, and K. Yoshizawa, Journal of the American Chemical Society, 127, 10686-10692 (2005).
  8. "End-Cap Effects on Vibrational Structures of Finite-Length Carbon Nanotubes Related to C60"
    T. Yumura, D. Nozaki, S. Bandow, K. Yoshizawa, and S. Iijima, Journal of the American Chemical Society, 127, 11769-11776 (2005).
  9. "Computational Study on Stable Structures, Formation Energies, and Conductance of Single Benzene-Ditiolate between Two Au Electrodes"
    S. Tanibayashi, T. Tada, S. Watanabe, and K. Yoshizawa, Japanese Journal of Applied Physics, 44, 7729-7731 (2005).
  10. "Synthesis and Characterization of Ru(II)-Nitrile Complexes with Bisamide-TPA (TPA = tris(2-pyridylmethyl)amine)"
    T. Kojima, K. Hayashi, Y. Shiota, Y. Tachi, Y. Naruta, T. Suzuki, K. Uezu, and K. Yoshizawa, Bulletin of the Chemical Society of Japan, 78, 2152-2158 (2005).

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2004

  1. "A Theoretical Study on Geometrical Features of Finite-Length Carbon Nanotubes Capped with Fullerene Hemisphare"
    T. Yumura, K. Harihara, S. Bandow, K. Yoshizawa, and S. Iijima, Chemical Physics Letters, 386, 38-43 (2004).
  2. "How Heme Metabolism Occurs in Heme Oxygenase: Computational Study of Oxygen Donation Ability of the Oxo and Hydroperoxo Species"
    T. Kamachi, A. F. Shestakov, and K. Yoshizawa, Journal of the American Chemical Society, 126, 3672-3673 (2004).
  3. "Reverse Exponential Decay of Electrical Transmission in Nanosizeed Graphite Sheets"
    T. Tada, and K. Yoshizawa, Journal of Physical Chemistry B, 108, 7565-7572 (2004).
  4. "A Vibrational Analysis on Possible Peroxo Forms of Soluble Methane Monooxygenase"
    T. Yumura, and K. Yoshizawa, Bulletin of the Chemical Society of Japan, 77, 1305-1311 (2004).
  5. "The Role of Fullerene Hemisphers in Determining Structural Features of Finite-Length Carbon Nanotubes"
    T. Yumura, S. Bandow, K. Yoshizawa, and S. Iijima, Journal of Physical Chemistry B, 108, 11426-11434 (2004).
  6. "Molecular Orbital Engineering of Single-Molecular Light Emission"
    D. Nozaki and K. Yoshizawa, Chemical Physics Letters, 394, 194-197 (2004).
  7. "Theoretical Study of Thermal Isomerization of Silacyclobutene to Cyclopropene"
    Y. Shiota, M. Yasunaga, A. Naka, M. Ishikawa, and K. Yoshizawa, Organometallics, 23, 4744-4749 (2004).
  8. "Wire-Length Dependence of the Conductance of Oligo(p-phenylene) Dithiols: A Density Functional Theory Approach"
    M. Kondo, T. Tada, and K. Yoshizawa, Journal of Physical Chemistry A, 108, 9143-9149 (2004).
  9. "Green's Function Formalism Coupled with Gaussian Broadening of Discrete States for Quantum Transport"
    T. Tada, M. Kondo, and K. Yoshizawa, Journal of Chemical Physics, 121, 8050-8057 (2004).
  10. "QM/MM Study of the Mononuclear Non-heme Iron Active Site of Phenylalanine Hydroxylase"
    Y. Shiota, and K. Yoshizawa, Journal of Physical Chemistry B, 108, 17226-17237 (2004).
  11. "Silicon-Carbon Unsasurated Compounds. 69. Reactions of Silenes Produced Thermally from Pivaloyl- and Adamantoyltris(trimethylsilyl)silane with Silyl-substituted Butadienes and Enynes"
    A. Naka, I. Miyahara, K. Hirotsu, Y. Shiota, K. Yoshizawa, and M. Ishikawa, Organometallics, 23, 4277-4287 (2004).
  12. "Highly Versatile Organostibine Mediators for Living Radical Polymerization"
    S. Yamago, B. Ray, K. Iida, J. Yoshida, T. Tada, K. Yoshizawa, Y. Kwak, A. Goto, and T. Fukuda, Journal of the American Chemical Society, 126, 13908-13909 (2004).
  13. "Oscillation of Conductance in Molecular Junctions of Polyacene and Polyphenanthrene"
    T. Tada, D. Nozaki, M. Kondo, S. Hamayama, and K. Yoshizawa, Journal of the American Chemical Society, 126, 14182-14189 (2004).
  14. "Catalytic Roles of the Active Site Aminoacid Residues of Coenzyme B12-Dependent Diol Dehydratase: A Quantum Machanical/Molecular Mechanical Study"
    T. Kamachi, T. Toraya, and K. Yoshizawa, Journal of the American Chemical Society, 126, 16207-16216 (2004).

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2003

  1. "A Spin-Orbit Coupling Study on the Spin Inversion Processes in the Direct Methane-to-Methanol Conversion by FeO+"
    Y. Shiota, and K. Yoshizawa, Journal of Chemical Physics, 118, 5872-5879 (2003).
  2. "Does the Hydroperoxo Species of Cytochrome P450 Participate in Olefin Epoxidation with the Main Oxidant, Compound I? Criticism from Density Functional Theory Calculations"
    T. Kamachi, Y. Shiota, T. Ohta, and K. Yoshizawa, Bulletin of the Chemical Society of Japan, 76, 721-732 (2003).
  3. "A Theoretical Study on the Mechanism of Camphor Hydroxylation by Compound I of Cytochrome P450"
    T. Kamachi and K. Yoshizawa, Journal of the American Chemical Society, 125, 4652-4661 (2003).
  4. "A Non-Radical Mechanism for Methane Hydroxylation at the Diiron Active Site of Soluble Methane Monooxygenase"
    K. Yoshizawa and T. Yumura, Chemistry-A European Journal, 9, 2347-2358 (2003).
  5. "A Theoretical Study of Reactivity and Regioselectivity in the Hydroxylation of Adamantane by Ferrate(VI)"
    Y. Shiota, N. Kihara, T. Kamachi, and K. Yoshizawa, Journal of Organic Chemistry, 68, 3958-3965 (2003).
  6. "A Theoretical Study of Spin-Orbit Coupling in an Fe(II) Spin-Crossover Complex. Mechanism of the LIESST Effect"
    M. Kondo and K. Yoshizawa, Chemical Physics Letters, 372, 519-523 (2003).
  7. "Quantum Transport Effects in Nanosized Graphite Sheets. II. Enhanced Transport Effects by Heteroatoms"
    T. Tada and K. Yoshizawa, Journal of Physical Chemistry B, 107, 8789-8793 (2003).
  8. "Alkane Oxidation by VO2+ in the Gas Phase: A Unique Dependence of Reactivity on the Chain Length"
    M. Engeser, M. Schlangen, D. Schröder, H. Schwarz, T. Yumura, and K. Yoshizawa, Organometallics, 22, 3933-3943 (2003).
  9. "Mechanistic Proposals for Direct Benzene Hydroxylation over Fe-ZSM-5 Zeolite"
    K. Yoshizawa, Y. Shiota, and T. Kamachi, Journal of Physical Chemistry B, 107, 11404-11410 (2003).
  10. "Theoretical Measurements of Conductance in a DNA Molecule"
    T. Tada, M. Kondo, and K. Yoshizawa, European Journal of Chemical Physics and Physical Chemistry (ChemPhysChem), 4, 1256-1260 (2003).
  11. "Orbital Interactions between a C60 Molecule and Cu(111) Surface"
    A. Ogawa, M. Tachibana, M. Kondo, K. Yoshizawa, H. Fujimoto, and R. Hoffmann, Journal of Physical Chemistry B, 107, 12672-12679 (2003).
  12. "Molecular Orbital Interactions in the Nanostar Dendrimer"
    T. Tada, D. Nozaki, M. Kondo, and K. Yoshizawa, Journal of Physical Chemistry B, 107, 14204-14210 (2003).

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2002

  1. "A Mechanistic Study on the Pt-Catalyzed Reaction between Disilacyclobutene and Acetylene"
    S.-Y. Kang, T. Yamabe, A. Naka, M. Ishikawa, and K. Yoshizawa, Organometallics, 21, 150-160 (2002).
  2. "Mechanism for the Formaldehyde to Formic Acid and the Formic Acid to Carbon Dioxide Conversions Mediated by an Iron-Oxo Species"
    T. Yumura, T. Amenomori, Y. Kagawa, and K. Yoshizawa, Journal of Physical Chemistry A, 106, 621-630 (2002).
  3. "Superconductivity in Acenes"
    T. Kato, M. Kondo, K. Yoshizawa, and T. Yamabe, Synthetic Metals, 126, 75-80 (2002).
  4. "Theoretical Study on Kinetic Isotope Effects in the C-H Bond Activation of Alkanes by Iron-Oxo Species"
    K. Yoshizawa, Coordination Chemistry Reviews, 226, 251-259 (2002).
  5. "Small Bandgap Polymers Involving Tricyclic Nonclassical Thiophene as a Building Block"
    M. Tachibana, S. Tanaka, Y. Yamashita, and K. Yoshizawa, Journal of Physical Chemistry B, 106, 3549-3556 (2002).
  6. "Electron-Phonon Coupling in Negatively Charged Acene- and Phenanthrene-Edge Type Hydrocarbon Crystals"
    T. Kato, K. Yoshizawa, and K. Hirao, Journal of Chemical Physics, 116, 3420-3429 (2002).
  7. "Silicon-Carbon Unsaturated Compounds. 65. Thermal and Photochemical Isomerization of Bis(trimethylsilyl)trimethylsiloxy-substituted Silacyclobut-3-ene"
    A. Naka, S. Motoike, J. Ikadai, K. Yoshizawa, Y. Kondo, S.-Y. Kang, and M. Ishikawa, Organometallics, 21, 2033-2035 (2002).
  8. "Theoretical Predictions on the Mechanism of Catalysis of Coenzyme B12-Dependent Diol Dehydratase"
    M. Eda, T. Kamachi, K. Yoshizawa, and T. Toraya, Bulletin of the Chemical Society of Japan, 75, 1469-1481 (2002).
  9. "Diagonal Silicon-Carbon Interaction in the [2 + 2] Cycloaddition of Silene and Acetylene"
    K. Yoshizawa, Y. Kondo, S.-Y. Kang, A. Naka, and M. Ishikawa, Organometallics, 21, 3271-3277 (2002).
  10. "Possible Photoinduced Spin Transitions in Bis(phenylmethylenyl)[2.2]paracyclophanes. A Spin-Orbit Coupling Study"
    M. Kondo, Y. Shiota, and K. Yoshizawa, Journal of Physical Chemistry A, 106, 7915-7920 (2002).
  11. "Second-Order Perturbational Analysis of the Interaction between Graphite Sheets"
    T. Yumura and K. Yoshizawa, Chemical Physics, 279, 111-131 (2002).
  12. "Sulfur-Gold Orbital Interactions which Determine the Structure of Alkanethiolate/Au(111) Self-Assembled Monolayer Systems"
    M. Tachibana, K. Yoshizawa, A. Ogawa, H. Fujimoto, and R. Hoffmann, Journal of Physical Chemistry B, 106, 12727-12736 (2002).
  13. "Quantum Transport Effects in Nanosized Graphite Sheets"
    T. Tada and K. Yoshizawa, European Journal of Chemical Physics and Physical Chemistry (ChemPhysChem), 3, 1035-1037 (2002).
  14. "Density Functional Theory Study on the C-H Bond Activation of Alkane by Cytochrome P450"
    K. Yoshizawa, Proceedings of the Third International Conference on Oxygen and Life, 191-195 (2002).

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2001

  1. "Synthesis and Stereochemistry of cis- and trans-3,4-Benzo-1,2-di(tert-butyl)-1,2-dimethyl-1,2-disilacyclobutene"
    M. Ishikawa, J. Ikadai, A. Naka, J. Ohshita, A. Kunai, K. Yoshizawa, S.-Y. Kang, and T. Yamabe, Organometallics, 20, 1059-1061 (2001).
  2. "Regioselectivity in 2-Methylbutane Hydroxylation Mediated by FeO+ and FeO2+"
    T. Yumura and K. Yoshizawa, Organometallics, 20, 1397-1407 (2001).
  3. "Vibronic Interactions and Jahn-Teller Effects in π-Conjugated Systems"
    T. Kato, T. Yamabe, and K. Yoshizawa, Synthetic Metals, 119, 217-218 (2001).
  4. "A Theoretical Study of Alcohol Oxidation by Ferrate"
    T. Ohta, T. Kamachi, Y. Shiota, and K. Yoshizawa, Journal of Organic Chemistry, 66, 4122-4131 (2001).
  5. "Vibronic Interaction in a Copper Oxide Cluster"
    T. Kato, M. Kondo, M. Tachibana, T. Yamabe, and K. Yoshizawa, Chemical Physics, 271, 32-40 (2001).
  6. "Reaction Pathways for the He, Li, and Li+ Penetrations of the Benzene Ring"
    T. Yumura, Y. Shiota, and K. Yoshizawa, JCPE Journal, 13, 169-176 (2001).
  7. "Electronic Structures of Gold Nanotubes"
    A. Hasegawa, K. Yoshizawa, and K. Hirao, Chemical Physics Letters, 345, 367-371 (2001).
  8. "Configurational Inversion of the Tetrahedral Molecules CH4, SiH4, and GeH4"
    K. Yoshizawa and A. Suzuki, Chemical Physics, 271, 41-54 (2001).
  9. "A Theoretical Study of the Dynamic Behavior of Alkane Hydroxylation by a Compound I Model of Cytochrome P450"
    K. Yoshizawa, T. Kamachi, and Y. Shiota, Journal of the American Chemical Society, 123, 9806-9816 (2001).
  10. "Total Overlap Population Analysis for Cyclic Capacity of Metal-Substituted Spinel Lithium Manganate LiMn2O4 for Positive Electrode Material of Lithium Ion Rechargeable Battery"
    A. Hasegawa, K. Yoshizawa, and T. Yamabe, Journal of the Electrochemical Society, 148, A701-A705 (2001).
  11. "First Observation of Solvated Clusters for Tropylium Ion"
    T. Kinoshita, A. Wakisaka, C. Yasumoto, K. Takeuchi, K. Yoshizawa, A. Suzuki, and T. Yamabe, Chemical Communications, 1768-1769 (2001).
  12. "Theoretical Study on the Structure and Stability of Clusters of Tropylium Ion Solvated by Methanol Molecules"
    A. Suzuki, T. Kinoshita, K. Takeuchi, A. Wakisaka, and K. Yoshizawa, Journal of Molecular Structute (THEOCHEM), 574, 117-125 (2001).
  13. "A Cluster Model Study of the Electron-Phonon Interaction in Magnesium Diborate"
    K. Yoshizawa and M. Kondo, Journal of Chemical Physics, 115, 7344-7347 (2001).
  14. "Methane Inversion on Transition Metal Ions: A Possible Mechanism for Stereochemical Scrambling in Metal-Catalyzed Alkane Hydroxylations"
    K. Yoshizawa, Journal of Organometallic Chemistry (A special issue dedicated to the 50th anniversary of Prof. M. J. S. Dewar's landmark paper on metal-olefin bonding), 635, 100-109 (2001).
  15. "Inverse Isotope Effects in the Superconductivity in Acenes: A Theoretical Study"
    T. Kato, K. Yoshizawa, and T. Yamabe, Chemical Physics Letters, 345, 125-131 (2001).
  16. quot;Energetic Feasibility of the Hydrogen Abstraction and Recombination in Coenzyme B12-Dependent Diol Dehydratase Reaction"
    T. Toraya, M. Eda, T. Kamachi, and K. Yoshizawa, Journal of Biochemistry, 130, 865-872 (2001).
  17. "Role of Molecular Distortions in the Spin-Orbit Coupling between the Singlet and Triplet States of the 4π Electron Systems C4H4, C5H5+, and C3H3-"
    Y. Shiota, M. Kondo, and K. Yoshizawa, Journal of Chemical Physics, 115, 9243-9254 (2001).

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2000

  1. "Formation of an Iron-Oxo Species upon Decomposition of Dinitrogen Oxide on a Model of Fe-ZSM-5 Zeolite"
    K. Yoshizawa, T. Yumura, Y. Shiota, and T. Yamabe, Bulletin of the Chemical Society of Japan, 73, 29-36 (2000).
  2. "Vibronic Coupling and Jahn-Teller Effects in Negatively Charged Corannulene"
    T. Yamabe, K. Yahara, T. Kato, and K. Yoshizawa, Journal of Physical Chemistry A, 104, 589-595 (2000).
  3. "Two-Step Concerted Mechanism for the Hydrocarbon Hydroxylation by Cytochrome P450"
    K. Yoshizawa, T. Ohta, M. Eda, and T. Yamabe, Bulletin of the Chemical Society of Japan, 73, 401-407 (2000).
  4. "Direct Methane-Methanol and Benzene-Phenol Conversions on Fe-ZSM-5 Zeolite: Theoretical Predictions on the Reaction Pathways and Energetics"
    K. Yoshizawa, Y. Shiota, T. Yumura, and T. Yamabe, Journal of Physical Chemistry B, 104, 734-740 (2000).
  5. quot;Nanometer Size Effect on the Interlayer Spacing in Graphite Slabs"
    K. Yoshizawa, T. Yumura, and T. Yamabe, Proceedings of the Fourth Symposium on Atomic-Scale Surface and Interface Dynamics, 449-454 (2000).
  6. "Two-Step Concerted Mechanism for Methane Hydroxylation on the Diiron Active Site of Soluble Methane Monooxygenase"
    K. Yoshizawa, Journal of Inorganic Biochemistry (ICBIC9 Invited Talk), 78, 23-34 (2000).
  7. "Femtosecond Dynamics of the Methane-Methanol and Benzene-Phenol Conversions by an Iron-Oxo Species"
    K. Yoshizawa, Y. Shiota, Y. Kagawa, and T. Yamabe, Journal of Physical Chemistry A, 104, 2552-2561 (2000).
  8. "Conversion of Methane to Methanol on Diiron and Dicopper Enzyme Models of Methane Monooxygenase: A Theoretical Study on a Concerted Reaction Pathway"
    K. Yoshizawa, A. Suzuki, Y. Shiota, and T. Yamabe, Bulletin of the Chemical Society of Japan, 73, 815-827 (2000).
  9. "Synthesis, Structure, and Catalytic Function of a Disulfide-Bridged Dicopper(I) Complex"
    T. Ohta, T. Tachiyama, K. Yoshizawa, and T. Yamabe, Tetrahedron Letters, 41, 2581-2585 (2000).
  10. "Role of Vibronic Interactions in the Electronic Properties of a Silicon Cluster, (SiH)8"
    T. Kato, K. Yoshizawa, and T. Yamabe, Journal of Chemical Physics, 113, 2188-2198 (2000).
  11. "Cavity Ring-Down Sectroscopy and Relative Rate Study of Reactions of HCO Radicals with O2, NO, NO2, and Cl2 at 295 K"
    Y. Ninomiya, M. Goto, S. Hashimoto, Y. Kagawa, K. Yoshizawa, M. Kawasaki, T. J. Wallington, and M. D. Hurley, Journal of Physical Chemistry A, 104, 7556-7564 (2000).
  12. "Synthesis, Structure, and H2O2-Dependent Catalytic Functions of Disulfide-Bridged Dicopper(I) and Related Thioether Copper(I) and Copper(II) Complexes"
    T. Ohta, T. Tachiyama, K. Yoshizawa, T. Yamabe, T. Uchida, and T. Kitagawa, Inorganic Chemistry, 19, 4358-4369 (2000).
  13. "Vibronic Interactions in {6}- and {18}Hetero(A,B)annulenes"
    M. Tachibana and K. Yoshizawa, Chemical Physics, 260, 303-315 (2000).
  14. "Reaction Pathways for the Oxidation of Methanol to Formaldehyde by an Iron-Oxo Species"
    K. Yoshizawa and Y. Kagawa, Journal of Physical Chemistry A, 104, 9347-9355 (2000).
  15. "An Ab Initio Study on the Structure and Reactivity of 1,4-Disilabenzene"
    S.-Y. Kang, K. Yoshizawa, T. Yamabe, A. Naka, and M. Ishikawa, Journal of Organometallic Chemistry, 611, 280-287 (2000).
  16. "Energetics for the Oxygen Rebound Mechanism of Alkane Hydroxylation by the Iron-Oxo Species of Cytochrome P450"
    K. Yoshizawa, Y. Shiota, and Y. Kagawa, Bulletin of the Chemical Society of Japan, 73, 2669-2673 (2000).
  17. "The Role of Orbital Interactions in Determining the Interlayer Spacing in Graphite Slabs"
    K. Yoshizawa, T. Yumura, T. Yamabe, and S. Bandow, Journal of the American Chemical Society, 122, 11871-11875 (2000).
  18. "Methane to Methanol Conversion by First-Row Transition-Metal Oxide Ions: ScO+, TiO+, VO+, CrO+, MnO+, FeO+, CoO+, NiO+, and CuO+"
    Y. Shiota and K. Yoshizawa, Journal of the American Chemical Society, 122, 12317-12326 (2000).
  19. "Crystal Orbital Overlap Population Analysis of the Capacity Fading of Metal-Substituted Spinel Lithium Manganate LiMn2O4"
    A. Hasegawa, K. Yoshizawa, and T. Yamabe, Journal of the Electrochemical Society, 147, 4052-4057 (2000).
  20. "The Electronic and Vibrational Structures of Iron-Oxo Porphyrin with a Methoxide or Cysteinate Axial Ligand"
    T. Ohta, K. Matsuura, K. Yoshizawa, and I. Morishima, Journal of Inorganic Biochemistry, 82, 141-152 (2000).
  21. "Kinetic Isotope Effects in a C-H Bond Dissociation by the Iron-Oxo Species of Cytochrome P450"
    K. Yoshizawa, Y. Kagawa, and Y. Shiota, Journal of Physical Chemistry B, 104, 12365-12370 (2000).
  22. "Theoretical Study of the Ground and Excited States of Silicon Clusters: Si8Hx"
    K. Nakajima, K. Yoshizawa, and T. Yamabe, Journal of Applied Physics, 88, 4340-4346 (2000).

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1999

  1. "Jahn-Teller Effects in the Coronene Anions and Cations"
    T. Kato, K. Yoshizawa, and T. Yamabe, Journal of Chemical Physics, 110, 249-255 (1999).
  2. "Ab Initio Study on Interaction and Stability of Lithium-Doped Amorphous Carbons"
    H. Ago, M. Kato, K. Yahara, K. Yoshizawa, K. Tanaka, and T. Yamabe, Journal of the Electrochemical Society, 146, 1262-1269 (1999).
  3. "Jahn-Teller Effect and Possible Superconductivity in [18]Annulene"
    T. Kato, K. Yoshizawa, and T. Yamabe, Synthetic Metals, 101, 583-584 (1999).
  4. "Reaction Pathway for the Direct Benzene Hydroxylation by Iron-Oxo Species"
    K. Yoshizawa, Y. Shiota, and T. Yamabe, Journal of the American Chemical Society, 121, 147-153 (1999).
  5. "The B1u and B2u Vibrational Modes Causing a D6h to D3h Transition in Benzene and [18]- and [30]Annulenes"
    K. Yoshizawa, M. Tachibana, and T. Yamabe, Bulletin of the Chemical Society of Japan, 72, 697-700 (1999).
  6. "Orbital Interactions and Solvent Effects Determining the Stability of Condensed Cyclopentadienides in Solution"
    K. Yoshizawa, K. Yahara, A. Taniguchi, T. Yamabe, T. Kinoshita, and K. Takeuchi, Journel of Organic Chemistry, 64, 2821-2829 (1999).
  7. "Inversion of Methane on Transition Metal Complexes: A Possible Mechanism for Inversion of Stereochemistry"
    K. Yoshizawa, A. Suzuki, and T. Yamabe, Journal of the American Chemical Society, 121, 5266-5273 (1999).
  8. "A Second-Order Effect Causing the Layer Structure of Arsenic"
    K. Yoshizawa, T. Yumura, and T. Yamabe, Journal of Chemical Physics, 110, 11534-11541 (1999).
  9. "Intrinsic Reaction Coordinate Analysis of the Conversion of Methane to Methanol by an Iron-Oxo Species: A Study of Crossing Seams of Potential Energy Surfaces"
    K. Yoshizawa, Y. Shiota, and T. Yamabe, Journal of Chemical Physics, 111, 538-545 (1999).
  10. "Palladium- and Platinum-Catalyzed Reactions of Benzo[1,2:4,5]bis(1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene) with Alkenes"
    A. Naka, K. K. Lee, K. Yoshizawa, T. Yamabe, and M. Ishikawa, Journal of Organometallic Chemistry, 587, 1-8 (1999).
  11. "Vibronic Coupling and Jahn-Teller Effects in Negatively Charged [30]Annulene"
    T. Kato, K. Yoshizawa, and T. Yamabe, Chemical Physics, 247, 375-386 (1999).
  12. "Lithium Ion Migration Pathways in LiTi2(PO4)3 and Related Materials"
    G. Nuspl, T. Takeuchi, A. Weiß, H. Kageyama, K. Yoshizawa, and T. Yamabe, Journal of Applied Physics, 86, 5484-5491 (1999).
  13. "Vibronic Interactions in Nanosized Molecular Systems"
    K. Yoshizawa and T. Yamabe, Proceedings of the Third Symposium on Atomic-Scale Surface and Interface Dynamics, 87-92 (1999).
  14. "Direct Participation of Potassium Ion in the Catalysis of Coenzyme B12-Dependent Diol Dehydratase"
    T. Toraya, K. Yoshizawa, M. Eda, and T. Yamabe, Journal of Biochemistry, 126, 650-654 (1999).
  15. "Nickel-Catalyzed Reactions of Benzo[1,2:4,5]bis(1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene) with Alkynes and Ketones"
    A. Naka, K. K. Lee, K. Yoshizawa, T. Yamabe, and M. Ishikawa, Organometallics, 18, 4524-4529 (1999).
  16. "Thermal Addition of Disilacyclobutenes and Acetylene: A Theoretical Study on the Diels-Alder Type Reactions"
    K. Yoshizawa, S.-Y. Kang, T. Yamabe, A. Naka, and M. Ishikawa, Organometallics, 18, 4637-4645 (1999).
  17. "Vibronic Interactions in the C36 Tri- and Tetraanions"
    K. Yoshizawa, M. Tachibana, and T. Yamabe, Journal of Chemical Physics, 111, 10088-10092 (1999).
  18. "Molecular Orbital Study on the Magnetic Properties of Pyrazine- and Pyrimidine-Bridged Copper(II) Complexes"
    F. Mohri, K. Yoshizawa, T. Yamabe, T. Ishida, and T. Nogami, Molecular Engineering, 8, 357-373 (1999).

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1998

  1. "Ab Initio CASSCF Study on Doublet and Quartet States of 1,3,5-Tris(methylene)benzene and 1,3,5-Benzenetriamine Trication"
    A. Ito, A. Taniguchi, K. Yoshizawa, K. Tanaka, and T. Yamabe, Bulletin of the Chemical Society of Japan, 71, 337-343 (1998).
  2. "Bandgap Oscillation in Polyphenanthrenes"
    K. Yoshizawa, K. Yahara, K. Tanaka, and T. Yamabe, Journal of Physical Chemistry B, 102, 498-508 (1998).
  3. "Methane-Methanol Conversion by MnO+, FeO+, and CoO+: A Theoretical Study of Catalytic Selectivity"
    K. Yoshizawa, Y. Shiota, and T. Yamabe, Journal of the American Chemical Society, 120, 564-572 (1998).
  4. "Vibronic Coupling and Jahn-Teller Effect in Negatively Charged Benzene and [18]Annulene"
    K. Yoshizawa, T. Kato, and T. Yamabe, Journal of Chemical Physics, 108, 7637-7644 (1998).
  5. "Hydrocarbon Anions with High Stability. Part 2. Structure and Stability of Cyclopentadienide Ions with Condensed Aromatic Rings"
    T. Kinoshita, M. Fujita, H. Kaneko, K. Takeuchi, K. Yoshizawa, and T. Yamabe, Bulletin of the Chemical Society of Japan, 71, 1145-1149 (1998).
  6. "Structure and Electronic Properties of Nano-Size Molecular Systems"
    T. Yamabe, G. Nuspl, H. Ago, T. Sato, and K. Yoshizawa, Proceedings of the Second Symposium on Atomic-Scale Surface and Interface Dynamics, 255-259 (1998).
  7. "Abstraction of Hydrogen Atom of Methane by Iron-oxo Species: Concerted Reaction Path Is Energetically More Favorable"
    K. Yoshizawa, Y. Shiota, and T. Yamabe, Organometallics, 17, 2825-2831 (1998).
  8. "Analysis of Photoinduced Magnetization in a (Co, Fe) Prussian Blue Model"
    K. Yoshizawa, F. Mohri, G. Nuspl, and T. Yamabe, Journal of Physical Chemistry B, 102, 5432-5437 (1998).
  9. "Two-Step Concerted Mechanism for Alkane Hydroxylation on the Ferryl Active Site of Methane Monooxygenase"
    K. Yoshizawa, Journal of Biological Inorganic Chemistry (A special issue for the structure and mechanism of soluble methane monooxygenase), 3, 318-324 (1998).
  10. "Methane Hydroxylation on a Diiron Model of Soluble Methane Monooxygenase"
    K. Yoshizawa, T. Ohta, and T. Yamabe, Bulletin of the Chemical Society of Japan, 71, 1899-1909 (1998).
  11. "Second-Order Perturbational Effect on the Interlayer Interactions in Graphite and Graphite Intercalation Compounds"
    K. Yoshizawa, T. Kato, and T. Yamabe, Bulletin of the Chemical Society of Japan, 71, 2087-2095 (1998).
  12. "Lithium Diffusion in LixCoO2 Electrode Materials"
    G. Nuspl, M. Nagaoka, K. Yoshizawa, F. Mohri, and T. Yamabe, Bulletin of the Chemical Society of Japan, 71, 2259-2265 (1998).
  13. "Electron-Phonon Coupling in the One-Dimensional Crystals of Negatively Charged [18]Annulene"
    K. Yoshizawa, T. Kato, and T. Yamabe, Journal of Chemical Physics, 109, 8514-8520 (1998).
  14. "Vibronic Interactions in Silicon Polyhedra of the Si46 Clathrate Compound"
    K. Yoshizawa, T. Kato, M. Tachibana, and T. Yamabe, Journal of Physical Chemistry A, 102, 10113-10119 (1998).
  15. "Synthesis and Platinum- and Palladium-Catalyzed Reactions of Benzo[1,2:4,5]bis(1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene)"
    A. Naka, K. Yoshizawa, S.-Y. Kang, T. Yamabe, and M. Ishikawa, Organometallics, 17, 5830-5835 (1998).

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1997

  1. "Ferromagnetic Interaction between Aminium Radical Centers through m-Phenylene and m-1,3,5-Triazinediyl"
    A. Ito, H. Miyajima, K. Yoshizawa, K. Tanaka, and T. Yamabe, Journal of Organic Chemistry, 62, 38-43 (1997).
  2. "Novel Aspects of the [1,3] Sigmatropic Silyl Shift in Allylsilane"
    T. Yamabe, K. Nakamura, Y. Shiota, K. Yoshizawa, S. Kawauchi, and M. Ishikawa, Journal of the American Chemical Society, 119, 807-815 (1997).
  3. "High-Spin State Instability in Nitroxide Triradical Coupled through m-Phenylene"
    K. Yoshizawa, T. Kuga, M. Hatanaka, K. Tanaka, and T. Yamabe, Synthetic Metals, 86, 1765-1766 (1997).
  4. "Possible D6h Structures in Neutral and Negatively-Charged Cyclic Polyenes"
    K. Yoshizawa, T. Kato, and T. Yamabe, Synthetic Metals, 86, 2397-2398 (1997).
  5. "Ab Initio MO Study of m-Phenylenediamine and Diamino-1,3,5-triazine Dication Diradicals"
    A. Ito, H. Miyajima, K. Yoshizawa, K. Tanaka, and T. Yamabe, Synthetic Metals, 86, 1777-1778 (1997).
  6. "Structure and Properties of Deeply Li-Doped Polyacenic Semiconductor (PAS)"
    T. Yamabe, K. Tanaka, H. Ago, K. Yoshizawa, and S. Yata, Synthetic Metals, 86, 2411-2414 (1997).
  7. "Possible Intermediates for the Conversion of Methane to Methanol on Dinuclear Iron Centers of Methane Monooxygenase Models"
    K. Yoshizawa, T. Yamabe, and R. Hoffmann, New Journal of Chemistry, 21, 151-161 (1997).
  8. "Orbital Interaction Analysis of McConnell's Model for Through-Space Magnetic Coupling"
    K. Yoshizawa, T. Yamabe, and R. Hoffmann, Molecular Crystals and Liquid Crystals, 305, 157-166 (1997).
  9. "Orbital Interaction and Vibrational Mode Analyses for Phase Transitions of BaTiO3"
    T. Takeuchi, K. Yoshizawa, Y. Shiota, O. Nakamura, H. Kageyama, and T. Yamabe, Journal of Materials Chemistry, 7, 969-975 (1997).
  10. "Reaction Paths for the Conversion of Methane to Methanol Catalyzed by FeO+"
    K. Yoshizawa, Y. Shiota, and T. Yamabe, Chemistry-A European Journal, 3, 1160-1169 (1997).
  11. "Spin Crossover in a One-Dimensional Iron Chain"
    K. Yoshizawa, H. Miyajima, and T. Yamabe, Journal of Physical Chemistry B, 101, 4383-4389 (1997).
  12. "Density Functional Study on a Peroxo Intermediate of Methane Monooxygenase"
    K. Yoshizawa, Y. Yokomichi, Y. Shiota, T. Ohta, and T. Yamabe, Chemistry Letters, 1997, 587-588.
  13. "Electronic Structure of TDAE-C60 Complex"
    S. Hino, K. Umishita, K. Iwasaki, K. Tanaka, T. Sato, T. Yamabe, K. Yoshizawa, and K. Okahara, Journal of Physical Chemistry A, 101, 4346-4350 (1997).
  14. "Theoretical Study of Lithium-Doped Polycyclic Aromatic Hydrocarbons"
    H. Ago, K. Nagata, K. Yoshizawa, K. Tanaka, and T. Yamabe, Bulletin of the Chemical Society of Japan, 70, 1717-1726 (1997).
  15. "A Theoretical Study of Dioxygen Activation on the Dicopper Enzyme Model"
    K. Yoshizawa, T. Ohta, and T. Yamabe, Bulletin of the Chemical Society of Japan, 70, 1911-1917 (1997).
  16. "A Theoretical Study of Dioxygen Cleavage on Diiron Enzyme Models"
    K. Yoshizawa, T. Ohta, T. Yamabe, and R. Hoffmann, Journal of Inorganic Biochemistry, 67, 323 (1997).
  17. "Possible Nitrogen Fixation by Disilabutadiene"
    K. Yoshizawa, Y. Shiota, S.-Y. Kang, and T. Yamabe, Organometallics, 16, 5058-5063 (1997).
  18. "Lithium Intercalation in TiO2 Modifications"
    G. Nuspl, K. Yoshizawa, and T. Yamabe, Journal of Materials Chemistry, 7, 2529-2536 (1997).
  19. "Cleavage of C-H Bond of Methane on Intermediate Q of Methane Monooxygenase"
    K. Yoshizawa, T. Ohta, Y. Shiota, and T. Yamabe, Chemistry Letters, 1997, 1213-1214.
  20. "Dioxygen Cleavage and Methane Activation on Diiron Enzyme Models: A Theoretical Study"
    K. Yoshizawa, T. Ohta, T. Yamabe, and R. Hoffmann, Journal of the American Chemical Society, 119, 12311-12321 (1997).
  21. "Structure and Properties of Deeply Li-Doped Polyacenic Semiconductor (PAS) Materials"
    T. Yamabe, K. Tanaka, H. Ago, and K. Yoshizawa, Proceedings of the First Symposium on Atomic-Scale Surface and Interface Dynamics, 81-87 (1997).

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1996

  1. "Magnetic Properties of 1,3,5-Tris[bis(p-methoxyphenyl)amino]benzene Cation Radicals"
    K. Yoshizawa, M. Hatanaka, H. Ago, K. Tanaka, and T. Yamabe, Bulletin of the Chemical Society of Japan, 69, 1417-1422 (1996).
  2. "Electronic Properties of Polymers Based on Thienothiadiazole and Thiophene"
    A. K. Bakhshi, H. Ago, K. Yoshizawa, K. Tanaka, and T. Yamabe, Journal of Chemical Physics, 104, 5528-5538 (1996).
  3. "Dioxygen Binding to Dinuclear Iron Centers on Methane Monooxygenase Models"
    K. Yoshizawa and R. Hoffmann, Inorganic Chemistry, 35, 2409-2410 (1996).
  4. "Electron Correlation Effects and Possible D6h Structures in Large Cyclic Polyenes"
    K. Yoshizawa, T. Kato, and T. Yamabe, Journal of Physical Chemistry, 100, 5697-5701 (1996).
  5. "Interlayer Interactions in Two-Dimensional Periodic Systems: Second-Order Effects Causing ABAB Stacking of Layers in Graphite"
    K. Yoshizawa, T. Kato, and T. Yamabe, Journal of Chemical Physics, 105, 2099-2105 (1996).
  6. "Through-Bond and Through-Space Interactions of Organic Radicals Coupled by m-Phenylene"
    K. Yoshizawa, T. Kuga, T. Sato, M. Hatanaka, K. Tanaka, and T. Yamabe, Bulletin of the Chemical Society of Japan, 69, 3443-3450 (1996).

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1995

  1. "Weak Suppression of Ferromagnetism in TDAE-(C60)1-x(C70)x"
    K. Tanaka, T. Sato, T. Yamabe, K. Yoshizawa, K. Okahara, and A.A. Zakhidov, Physical Review B, 51, 990-995 (1995).
  2. "An ESR Analysis of C60S16"
    K. Tanaka, H. Ago, T. Yamabe, K. Yoshizawa, J. Li, and K. Kitazawa, Chemical Physics Letters, 235, 217-220 (1995).
  3. "Molecular Orbital Study on Cationic States of Triphenylene and 1,3,5-Tris(diphenylamino)benzene as a Design of Charge-Transfer Organic Ferromagnet"
    K. Yoshizawa, M. Hatanaka, K. Tanaka, and T. Yamabe, Synthetic Metals, 71, 1829-1830 (1995).
  4. "Study on Magnetic Properties of Triaminobenzenes toward Charge-Transfer Organic Ferromagnets"
    K. Yoshizawa, M. Hatanaka, K. Tanaka, and T. Yamabe, Synthetic Metals, 71, 1831-1832 (1995).
  5. "Ac Magnetic Susceptibility of TDAE-C60"
    K. Tanaka, T. Sato, K. Yoshizawa, K. Okahara, T. Yamabe, and M. Tokumoto, Chemical Physics Letters, 237, 123-126 (1995).
  6. "Jahn-Teller Distortion and Possible Electron Pairing in Molecular Systems"
    T. Yamabe, K. Yoshizawa, Y. Matsuura, and K. Tanaka, Synthetic Metals, 75, 55-60 (1995).
  7. "n-Alkyl Group-Substituted Poly(m-aniline)s: Syntheses and Magnetic Properties"
    A. Ito, K. Ota, K. Tanaka, T. Yamabe, and K. Yoshizawa, Macromolecules, 28, 5618-5625 (1995).
  8. "The Role of Orbital Interactions in Determining Ferromagnetic Coupling in Organic Molecular Assemblies"
    K. Yoshizawa and R. Hoffmann, Journal of the American Chemical Society, 117, 6921-6927 (1995).
  9. "Possible Linear Chain Organic Ferromagnets"
    K. Yoshizawa and R. Hoffmann, Chemistry-A European Journal, 1, 403-413 (1995).
  10. "Interchain Interactions in One-Dimensional Periodic Systems: An Analysis of Second-Order Effects Causing Deformation"
    K. Yoshizawa and R. Hoffmann, Journal of Chemical Physics, 103, 2126-2131 (1995).

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1994

  1. "Ferromagnetic Coupling through m-Phenylene. Molecular and Crystal Orbital Study"
    K. Yoshizawa, K. Tanaka, and T. Yamabe, Journal of Physical Chemistry, 98, 1851-1855 (1994).
  2. "Ab Initio MO Study of Diphenylamine Derivatives; Diphenylamine, Diphenylaminium, Diphenylaminyl, and Diphenylnitroxide"
    A. Ito, K. Ota, K. Yoshizawa, K. Tanaka, and T. Yamabe, Chemical Physics Letters, 223, 27-34 (1994).
  3. "Electrochemical Oxidation of 1,3,5-Tris(diphenylamino)benzene (TDAB) for Polyradical Material"
    K. Yoshizawa, A. Ito, K. Tanaka, and T. Yamabe, Synthetic Metals, 66, 81-83 (1994).
  4. "Magnetic Heat Capacity of TDAE-C60"
    K. Tanaka, T. Tanaka, T. Atake, K. Yoshizawa, K. Okahara, T. Sato, and T. Yamabe, Chemical Physics Letters, 230, 271-275 (1994).
  5. "Ab Initio Study on Quartet State of Non-Kekulé Type Molecules 1,3,5-Trimethylenebenzene and 1,3,5-Triaminobenzene Trication"
    K. Yoshizawa, M. Hatanaka, Y. Matsuzaki, K. Tanaka, and T. Yamabe, Journal of Chemical Physics, 100, 4453-4458 (1994).
  6. "Molecular Orbital Study of Pyrolitic Carbons Based on the Small Cluster Model"
    K. Yoshizawa, K. Okahara, T. Sato, K. Tanaka, and T. Yamabe, Carbon, 32, 1517-1522 (1994).

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1993

  1. "Magnetic Properties of Higher Fullerides TDAE-C84, C90 and C96"
    K. Tanaka, A. A. Zakhidov, K. Yoshizawa, K. Okahara, T. Yamabe, K. Kikuchi, S. Suzuki, I. Ikemoto, and Y. Achiba, Solid State Communications, 85, 69-72 (1993).
  2. "Unrestricted Hartree-Fock Method for Infinite Systems with Antiferromagnetic Array: Antiferromagnetic State of trans-Polyacetylene"
    K. Yoshizawa, A. Ito, K. Tanaka, and T. Yamabe, International Journal of Quantum Chemistry, 45, 391-400 (1993).
  3. "Magnetic Properties of TDAE-C60 and TDAE-C70, where TDAE is Tetrakis(dimethylamino)ethylene"
    K. Tanaka, A.A. Zakhidov, K. Yoshizawa, K. Okahara, T. Yamabe, K. Yakushi, K. Kikuchi, S. Suzuki, I. Ikemoto, and Y. Achiba, Physical Review B, 47, 7554-7559 (1993).
  4. "Quartet State of Non-Kekulé Molecules 1,3,5-Trimethylenebenzene and 1,3,5-Triaminobenzene Trication"
    K. Yoshizawa, M. Hatanaka, A. Ito, K. Tanaka, and T. Yamabe, Chemical Physics Letters, 202, 483-488 (1993).
  5. "Raman Scattering in Ferromagnetic TDAE-C60 Compared to TDAE-C70"
    V.N. Denisov, A.A. Zakhidov, G. Ruani, R. Zamboni, C. Taliani, K. Tanaka, K. Yoshizawa, K. Okahara, T. Yamabe, and Y. Achiba, Synthetic Metals, 55-57, 3050-3056 (1993).
  6. "Molecular Orbital Study on Quartet Molecules with Trigonal Axis of Symmetry"
    K. Yoshizawa, M. Hatanaka, A. Ito, K. Tanaka, and T. Yamabe, Molecular Crystals and Liquid Crystals, 232, 323-332 (1993).
  7. "Magnetic Property of Soluble Poly(m-aniline)"
    K. Yoshizawa, A. Ito, K. Tanaka, and T. Yamabe, Solid State Communications, 87, 935-937 (1993).
  8. "ESR Study of TDAE-C60 and TDAE-C70 in Solution"
    K. Yoshizawa, T. Sato, K. Tanaka, T. Yamabe, and K. Okahara, Chemical Physics Letters, 213, 498-502 (1993).
  9. "Suppression of Magnetism of TDAE-(C60)1-x(C70)x Molecular Alloys"
    K. Tanaka, K. Yoshizawa, T. Sato, T. Yamabe, K. Okahara, and A.A. Zakhidov, Solid State Communications, 87, 1055-1059 (1993).
  10. "Design of One-Dimensional Ferromagnet Based on Polyacetylene Chain"
    K. Yoshizawa, K. Tanaka, and T. Yamabe, Synthetic Metals, 60, 279-283 (1993).

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1992

  1. "Crystal Orbital Study of Ferromagnetic State of Poly(m-aniline)"
    K. Yoshizawa, A. Takata, K. Tanaka, and T. Yamabe, Polymer Journal, 24, 857-864 (1992).
  2. "Electrical Conductivity Measurements of the Plasma-Polymerized 1-Benzothiophene Thin Film"
    S. Nishio, T. Takeuchi, Y. Matsuura, K. Yoshizawa, K. Tanaka, and T. Yamabe, Synthetic Metals, 46, 243-250 (1992).
  3. "Ferromagnetic Interaction in Poly(m-aniline): Electron Spin Resonance and Magnetic Susceptibility"
    K. Yoshizawa, K. Tanaka, T. Yamabe, and J. Yamauchi, Journal of Chemical Physics, 96, 5516-5522 (1992).
  4. "Electron Spin Resonance of the Quartet State of 1,3,5-Tris(diphenylamino)benzene"
    K. Yoshizawa, A. Chano, A. Ito, K. Tanaka, T. Yamabe, H. Fujita, and J. Yamauchi, Chemistry Letters, 1992, 369-372.
  5. "ESR of Cationic Triradical of 1,3,5-Tris(diphenylamino)benzene"
    K. Yoshizawa, A. Chano, A. Ito, K. Tanaka, T. Yamabe, H. Fujita, J. Yamauchi, and M. Shiro, Journal of the American Chemical Society, 114, 5994-5998 (1992).
  6. "Synthesis of Polyaniline by Use of the Ullmann Reaction"
    K. Yoshizawa, A. Ito, K. Tanaka, T. Yamabe, and J. Yamauchi, Synthetic Metals, 48, 271-282 (1992).
  7. "Magnetic Properties of TDAE-C60 and TDAE-C70. A Comparative Study"
    K. Tanaka, A. A. Zakhidov, K. Yoshizawa, K. Okahara, T. Yamabe, K. Yakushi, K. Kikuchi, S. Suzuki, I. Ikemoto, and Y. Achiba, Physics Letters A, 164, 221-226 (1992).
  8. "Crystal Orbital Study on Poly(phenylnitrene)s as Potential Organic Ferromagnets"
    K. Yoshizawa, A. Chano, A. Ito, K. Tanaka, and T. Yamabe, Synthetic Metals, 52, 377-382 (1992).
  9. "Ferromagnetic TDAE-C60 versus Paramagnetic TDAE-C70: Faraday Balance and ESR Study"
    K. Tanaka, A.A. Zakhidov, K. Yoshizawa, K. Okahara, T. Yamabe, K. Yakushi, K. Kikuchi, S. Suzuki, I. Ikemoto, and Y. Achiba, International Journal of Modern Physics, 6, 3953-3958 (1992).

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1991

  1. "Midgap Levels of Photoexcited Conductive Polymers. I. A Simple Description of the Midgap Levels Based on Molecular Orbital Interaction"
    K. Tanaka, K. Yoshizawa, and T. Yamabe, International Journal of Quantum Chemistry, 40, 305-314 (1991).
  2. "Midgap Levels of Photoexcited Conductive Polymers. II. Detailed Analysis of trans-Polyacetylene"
    K. Tanaka, K. Yoshizawa, T. Takeuchi, and T. Yamabe, International Journal of Quantum Chemistry, 40, 315-322 (1991).
  3. "Theoretical Study on Ferromagnetic Interaction in Stacked Diphenylcarbene Polymer"
    K. Tanaka, T. Takeuchi, K. Yoshizawa, M. Toriumi, and T. Yamabe, Synthetic Metals, 44, 1-8 (1991).
  4. "Magnetic Properties of Simple Alkylene-Aromatic Polymers"
    K. Tanaka, K. Yoshizawa, A. Takata, T. Yamabe, and J. Yamauchi, Journal of Chemical Physics, 94, 6868-6872 (1991).
  5. "Synthesis and ESR Measurements of Polymeric Product of m-Chloroaniline as an Approach to Magnetic Polymers"
    K. Tanaka, K. Yoshizawa, A. Takata, T. Yamabe, and J. Yamauchi, Synthetic Metals, 41-43, 3297-3300 (1991).
  6. "Plasma Polymerization of 1-Benzothiophene"
    K. Tanaka, T. Yamabe, T. Takeuchi, K. Yoshizawa, and S. Nishio, Journal of Applied Physics, 70, 5653-5660 (1991).

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1990

  1. "Interaction of Two Solitons on Two trans-Polyacetylene Chains"
    K. Yoshizawa, K. Tanaka, and T. Yamabe, Synthetic Metals, 36, 75-81 (1990).
  2. "Magnetic Property Measurement of Simple Alkylene-Aromatic Polymers"
    K. Tanaka, K. Yoshizawa, A. Takata, T. Yamabe, and J. Yamauchi, Synthetic Metals, 39, 103-108 (1990).
  3. "Synthesis of Poly(m-aniline) by Dehydrohalogenation of m-Chloroaniline"
    K. Yoshizawa, K. Tanaka, and T. Yamabe, Chemistry Letters, 1990, 1311-1314.
  4. "Plasma Polymerization of Thiophene and 3-Methylthiophene"
    K. Tanaka, K. Yoshizawa, T. Takeuchi, T. Yamabe, and J. Yamauchi, Synthetic Metals, 38, 107-116 (1990).

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1989

  1. "A Stability Condition for the Hartree-Fock Solution of the Infinite One-Dimensional System"
    K. Tanaka, H. Kobayashi, S. Yamanaka, K. Yoshizawa, and T. Yamabe, Journal of Chemical Physics, 91, 3724-3728 (1989).

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1987

  1. "Improvement of Spot Weldability in Vibration Damping Steel Sheet"
    K. Yoshizawa, Y. Watanabe, N. Gunji, H. Naemura, and M. Kabasawa, Transaction of Iron and Steel Institute of Japan, 27, B-30 (1987).

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1984

  1. "Structural Change in the Photoexcited cis-Polyacetylene"
    K. Tanaka, T. Koike, K. Yoshizawa, K. Ohzeki, and T. Yamabe, Solid State Communications, 49, 165-167 (1984).
  2. "ESR Studies of Electrochemically Prepared Poly(3-methylthienylene) Films"
    K. Tanaka, T. Shichiri, K. Yoshizawa, T. Yamabe, S. Hotta, W. Shimotsuma, J. Yamauchi, and Y. Deguchi, Solid State Communications, 51, 565-567 (1984).
  3. "ESR Studies of Polyacenic Semiconductive Material"
    K. Tanaka, K. Yoshizawa, T. Koike, T. Yamabe, J. Yamauchi, Y. Deguchi, and S. Yata, Solid State Communications, 52, 343-345 (1984).

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1983

  1. "Cis-trans Isomerization of Iodine-Doped Polyacetylene"
    K. Tanaka, K. Yoshizawa, K. Ohzeki, and T. Yamabe, Solid State Communications, 45, 391-393 (1983).
  2. "Photoisomerization of cis-Polyacetylene"
    K. Tanaka, T. Koike, K. Ohzeki, K. Yoshizawa, and T. Yamabe, Solid State Communications, 47, 127-129 (1983).

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