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研究成果 1983 2019

編集

Special issue: Seventh congress of the international society for theoretical chemical physics

Nakai, H., Yoshizawa, K., Ando, K., Nakajima, T. & Brändas, E. J., 2 5 2013, : : International Journal of Quantum Chemistry. 113, 3, p. 171-172 2 p.

研究成果: ジャーナルへの寄稿編集

評論記事
1 引用 (Scopus)

Cooperation between enzyme science and theoretical chemistry for a new paradigm in enzyme research

Toraya, T., Kamachi, T. & Yoshizawa, K., 2008, : : Seikagaku. The Journal of Japanese Biochemical Society. 80, 2, p. 132-138 7 p.

研究成果: ジャーナルへの寄稿評論記事

Protein Conformation
Amino Acid Sequence
Theoretical Models
Binding Sites
Enzymes
2 引用 (Scopus)

Intermediate-Spin Iron(III) Complexes Having a Redox-Noninnocent Macrocyclic Tetraamido Ligand

Kojima, T., Ogishima, F., Nishibu, T., Kotani, H., Ishizuka, T., Okajima, T., Nozawa, S., Shiota, Y., Yoshizawa, K., Ohtsu, H., Kawano, M., Shiga, T. & Oshio, H., 8 20 2018, : : Inorganic Chemistry. 57, 16, p. 9683-9695 13 p.

研究成果: ジャーナルへの寄稿評論記事

Iron
Ligands
iron
ligands
methylidyne
20 引用 (Scopus)

Mechanistic aspects in the direct synthesis of hydrogen peroxide on PdAu catalyst from first principles

Li, J. & Yoshizawa, K., 6 15 2015, : : Catalysis Today. 248, p. 142-148 7 p.

研究成果: ジャーナルへの寄稿評論記事

Hydrogen peroxide
Hydrogen Peroxide
Catalysts
Catalyst selectivity
Catalyst activity

Methane selective oxidation to methanol by metal-exchanged zeolites: A review of active sites and their reactivity

Mahyuddin, M. H., Shiota, Y. & Yoshizawa, K., 1 1 2019, : : Catalysis Science and Technology. 9, 8, p. 1744-1768 25 p.

研究成果: ジャーナルへの寄稿評論記事

Zeolites
Hydroxylation
Methane
Methanol
Metals
16 引用 (Scopus)

Molecular design of electron transport with orbital rule: Toward conductance-decay free molecular junctions

Tada, T. & Yoshizawa, K., 2015, : : Physical Chemistry Chemical Physics. 17, 48, p. 32099-32110 12 p.

研究成果: ジャーナルへの寄稿評論記事

Benzene
orbitals
decay
electrons
Electron Transport
12 引用 (Scopus)

Quantum-size effects in capped and uncapped carbon nanotubes

Yumura, T., Nozaki, D., Hirahara, K., Bandow, S., Iijima, S. & Yoshizawa, K., 8 14 2006, : : Annual Reports on the Progress of Chemistry - Section C. 102, 1, p. 71-91 21 p.

研究成果: ジャーナルへの寄稿評論記事

Carbon Nanotubes
Nanotubes
Polyenes
Fullerenes
Discrete Fourier transforms
7 引用 (Scopus)
Stereochemistry
Platinum
Nickel
Transition metals
Unsaturated compounds
9 引用 (Scopus)

Theoretical Overview of Methane Hydroxylation by Copper-Oxygen Species in Enzymatic and Zeolitic Catalysts

Mahyuddin, M. H., Shiota, Y., Staykov, A. T. & Yoshizawa, K., 10 16 2018, : : Accounts of Chemical Research. 51, 10, p. 2382-2390 9 p.

研究成果: ジャーナルへの寄稿評論記事

Hydroxylation
methane monooxygenase
Methane
Copper
Zeolites
60 引用 (Scopus)
methane monooxygenase
Hydroxylation
Alkanes
Methane
Catalytic Domain
3 引用 (Scopus)

Computational approach to nitrogen fixation on molybdenum–dinitrogen complexes

Tanaka, H. & Yoshizawa, K., 1 1 2017, Topics in Organometallic Chemistry. Springer Verlag, p. 171-196 26 p. (Topics in Organometallic Chemistry; 巻数 60).

研究成果: 著書/レポートタイプへの貢献

Nitrogen fixation
Bearings (structural)
Reaction intermediates
Coordination Complexes
Metal complexes
2 引用 (Scopus)

Methane Hydroxylation by First Row Transition Metal Oxides

Yoshizawa, K., 4 1 2008, Computational Modeling for Homogeneous and Enzymatic Catalysis: A Knowledge-Base for Designing Efficient Catalysts. Wiley - VCH Verlag GmbH & CO. KGaA, p. 317-335 19 p.

研究成果: 著書/レポートタイプへの貢献

Hydroxylation
Methane
Oxides
Transition metals
Metals
4 引用 (Scopus)

Theoretical Aspects of Dioxygen Activation in Dicopper Enzymes

Yoshizawa, K., 8 11 2011, Copper-Oxygen Chemistry. John Wiley and Sons, p. 197-224 28 p.

研究成果: 著書/レポートタイプへの貢献

Chemical activation
Oxygen
Enzymes
記事

(6)金属と樹脂界面の接着に関する分子論

瀬本貴之, 辻雄太 & 吉澤一成, 4 1 2012, : : 日本接着学会誌 = Journal of the Adhesion Society of Japan : adhesion. 48, 4, p. 144-149 6 p.

研究成果: ジャーナルへの寄稿記事

9 引用 (Scopus)

Ab Initio CASSCF Study on Doublet and Quartet States of l,3,5-Tris(methylene)benzene and 1,3,5-Benzenetriamine Trication

Ito, A., Taniguchi, A., Yoshizawa, K., Tanaka, K. & Yamabe, T., 1 1 1998, : : Bulletin of the Chemical Society of Japan. 71, 2, p. 337-343 7 p.

研究成果: ジャーナルへの寄稿記事

Jahn-Teller effect
Benzene
Stars
Contamination
Topology
23 引用 (Scopus)

Ab initio MO study of diphenylamine derivatives: diphenylamine, diphenylaminium, diphenylaminyl and diphenylnitroxide

Ito, A., Ota, K. I., Yoshizawa, K., Tanaka, K. & Yamabe, T., 6 10 1994, : : Chemical Physics Letters. 223, 1-2, p. 27-34 8 p.

研究成果: ジャーナルへの寄稿記事

Diphenylamine
Conformations
Derivatives
Molecules
Molecular orbitals
3 引用 (Scopus)

Ab initio MO study of m-phenylenediamine and 2,4-diamino-1,3,5-triazine dication diradicals

Ito, A., Miyajima, H., Yoshizawa, K., Tanaka, K. & Yamabe, T., 3 15 1997, : : Synthetic Metals. 85, 1-3, p. 1777-1778 2 p.

研究成果: ジャーナルへの寄稿記事

Triazines
Aniline
Electronic structure
Cations
Polymers
22 引用 (Scopus)

Ab initio study on interaction and stability of lithium-doped amorphous carbons

Ago, H., Kato, M., Yahara, K., Yoshizawa, K., Tanaka, K. & Yamabe, T., 4 1 1999, : : Journal of the Electrochemical Society. 146, 4, p. 1262-1269 8 p.

研究成果: ジャーナルへの寄稿記事

Amorphous carbon
Molecular orbitals
Lithium
Carbon
lithium
32 引用 (Scopus)

Ab initio study on quartet states of non-Kekulé-type molecules 1,3,5-trimethylenebenzene and 1,3,5-triaminobenzene trication

Yoshizawa, K., Hatanaka, M., Matsuzaki, Y., Tanaka, K. & Yamabe, T., 1 1 1994, : : The Journal of Chemical Physics. 100, 6, p. 4453-4458 6 p.

研究成果: ジャーナルへの寄稿記事

Molecules
Geometry
geometry
molecules
Molecular orbitals
2 引用 (Scopus)

A bipodal dicyano anchor unit for single-molecule spintronic devices

Tsuji, Y., Semoto, T. & Yoshizawa, K., 8 5 2013, : : ChemPhysChem. 14, 11, p. 2470-2475 6 p.

研究成果: ジャーナルへの寄稿記事

Magnetoelectronics
Anchors
Molecules
electrodes
molecular energy levels
106 引用 (Scopus)

Abstraction of the hydrogen atom of methane by iron-oxo species: The concerted reaction path is energetically more favorable

Yoshizawa, K., Shiota, Y. & Yamabe, T., 6 22 1998, : : Organometallics. 17, 13, p. 2825-2831 7 p.

研究成果: ジャーナルへの寄稿記事

Alkanes
Methane
alkanes
Hydrogen
hydrogen atoms
4 引用 (Scopus)

Acid-Base Properties of a Freebase Form of a Quadruply Ring-Fused Porphyrin - Stepwise Protonation Induced by Rigid Ring-Fused Structure

Saegusa, Y., Ishizuka, T., Shiota, Y., Yoshizawa, K. & Kojima, T., 1 6 2017, : : Journal of Organic Chemistry. 82, 1, p. 322-330 9 p.

研究成果: ジャーナルへの寄稿記事

Protonation
Porphyrins
Pyrroles
Acids
Nitrogen

A cluster model study of the electron-phonon interaction magnesium diborate

Yoshizawa, K. & Kondo, M., 10 22 2001, : : Journal of Chemical Physics. 115, 16, p. 7344-7347 4 p.

研究成果: ジャーナルへの寄稿記事

Electron-phonon interactions
electron phonon interactions
Magnesium
magnesium
Molecular vibrations
18 引用 (Scopus)

ac magnetic susceptibility of TDAE-C60

Tanaka, K., Sato, T., Yoshizawa, K., Okahara, K., Yamabe, T. & Tokumoto, M., 5 5 1995, : : Chemical Physics Letters. 237, 1-2, p. 123-126 4 p.

研究成果: ジャーナルへの寄稿記事

Spin glass
Magnetic susceptibility
Phase transitions
magnetic permeability
spin glass
1 引用 (Scopus)

Adhesion of epoxy resin with hexagonal boron nitride and graphite

Tsuji, Y., Kitamura, Y., Someya, M., Takano, T., Yaginuma, M., Nakanishi, K. & Yoshizawa, K., 3 1 2019, : : ACS Omega. 4, 3, p. 4491-4504 14 p.

研究成果: ジャーナルへの寄稿記事

Epoxy Resins
Graphite
Boron nitride
Epoxy resins
Adhesion
5 引用 (Scopus)

Adsorption and Activation of Methane on the (110) Surface of Rutile-type Metal Dioxides

Tsuji, Y. & Yoshizawa, K., 7 12 2018, : : Journal of Physical Chemistry C. 122, 27, p. 15359-15381 23 p.

研究成果: ジャーナルへの寄稿記事

Methane
dioxides
rutile
methane
Metals
3 引用 (Scopus)

Aerobic oxidation of alkanes on icosahedron gold nanoparticle Au55

Staykov, A. T., Miwa, T. & Yoshizawa, K., 8 1 2018, : : Journal of Catalysis. 364, p. 141-153 13 p.

研究成果: ジャーナルへの寄稿記事

Alkanes
Gold
Paraffins
alkanes
Hydroxylation
22 引用 (Scopus)

A ferromagnetically coupled Fe 42 cyanide-bridged nanocage

Kang, S., Zheng, H., Liu, T., Hamachi, K., Kanegawa, S., Sugimoto, K., Shiota, Y., Hayami, S., Mito, M., Nakamura, T., Nakano, M., Baker, M. L., Nojiri, H., Yoshizawa, K., Duan, C. & Sato, O., 1 6 2015, : : Nature communications. 6, 6955.

研究成果: ジャーナルへの寄稿記事

Cyanides
cyanides
Iron
iron
Ions
98 引用 (Scopus)

A light-induced spin crossover actuated single-chain magnet

Liu, T., Zheng, H., Kang, S., Shiota, Y., Hayami, S., Mito, M., Sato, O., Yoshizawa, K., Kanegawa, S. & Duan, C., 1 1 2013, : : Nature communications. 4, 2826.

研究成果: ジャーナルへの寄稿記事

Magnets
crossovers
magnets
Iron
Light
62 引用 (Scopus)

Alkane oxidation by VO2+ in the gas phase: A unique dependence of reactivity on the chain length

Engeser, M., Schlangen, M., Schröder, D., Schwarz, H., Yumura, T. & Yoshizawa, K., 9 15 2003, : : Organometallics. 22, 19, p. 3933-3943 11 p.

研究成果: ジャーナルへの寄稿記事

Propane
Alkanes
butanes
Chain length
propane
46 引用 (Scopus)

A low-spin ruthenium(IV)-oxo complex: Does the spin state have an impact on the reactivity?

Kojima, T., Hirai, Y., Ishizuka, T., Shiota, Y., Yoshizawa, K., Ikemura, K., Ogura, T. & Fukuzumi, S., 11 2 2010, : : Angewandte Chemie - International Edition. 49, 45, p. 8449-8453 5 p.

研究成果: ジャーナルへの寄稿記事

Ruthenium
Bearings (structural)
Catalytic oxidation
Organic compounds
Protons
8 引用 (Scopus)

An ab initio study on the structure and reactivity of 1,4-disilabenzene

Kang, S. Y., Yoshizawa, K., Yamabe, T., Naka, A. & Ishikawa, M., 10 6 2000, : : Journal of Organometallic Chemistry. 611, 1-2, p. 280-287 8 p.

研究成果: ジャーナルへの寄稿記事

Conversion Disorder
Acetylene
Cycloaddition Reaction
reactivity
Activation energy

Analysis of Enzymatic Reactions By Quantum Chemical Calculations

Yoshizawa, K., 1 1 2012, : : Yakugaku Zasshi. 132, 8, p. 863-871 9 p.

研究成果: ジャーナルへの寄稿記事

Propanediol Dehydratase
Quantum Theory
Catalytic Domain
methane monooxygenase
Amino Acids
42 引用 (Scopus)

Analysis of photoinduced magnetization in a (Co, Fe) Prussian blue model

Yoshizawa, K., Mohri, F., Nuspl, G. & Yamabe, T., 7 9 1998, : : Journal of Physical Chemistry B. 102, 28, p. 5432-5437 6 p.

研究成果: ジャーナルへの寄稿記事

Magnetization
Ions
magnetization
Ground state
electron transfer
14 引用 (Scopus)

An Azulene-Fused Tetracene Diimide with a Small HOMO–LUMO Gap

Koide, T., Takesue, M., Murafuji, T., Satomi, K., Suzuki, Y., Kawamata, J., Terai, K., Suzuki, M., Yamada, H., Shiota, Y., Yoshizawa, K. & Tani, F., 8 1 2017, : : ChemPlusChem. 82, 7, p. 1010-1014 5 p.

研究成果: ジャーナルへの寄稿記事

Electronic properties
Photons
azulene
naphthacene
6 引用 (Scopus)

An ESR analysis of C60S16

Tanaka, K., Ago, H., Yoshizawa, K., Yamabe, T., Li, J. & Kitazawa, K., 3 24 1995, : : Chemical Physics Letters. 235, 3-4, p. 217-220 4 p.

研究成果: ジャーナルへの寄稿記事

Paramagnetic resonance
electron paramagnetic resonance
Anisotropy
anisotropy
Molecules
11 引用 (Scopus)

A New Family of Anionic FeIII Spin Crossover Complexes Featuring a Weak-Field N2O4 Coordination Octahedron

Takahashi, K., Kawamukai, K., Okai, M., Mochida, T., Sakurai, T., Ohta, H., Yamamoto, T., Einaga, Y., Shiota, Y. & Yoshizawa, K., 1 22 2016, : : Chemistry - A European Journal. 22, 4, p. 1253-1257 5 p.

研究成果: ジャーナルへの寄稿記事

Ligands
Magnetic susceptibility
Discrete Fourier transforms
Anions
Negative ions
3 引用 (Scopus)

A new understanding on how heme metabolism occurs in heme oxygenase: Water-assisted oxo mechanism

Kamachi, T., Nishimi, T. & Yoshizawa, K., 10 14 2012, : : Dalton Transactions. 41, 38, p. 11642-11650 9 p.

研究成果: ジャーナルへの寄稿記事

Heme Oxygenase (Decyclizing)
Heme
Metabolism
Water
Molecules
8 引用 (Scopus)

Anisotropic Change in the Magnetic Susceptibility of a Dynamic Single Crystal of a Cobalt(II) Complex

Yao, Z. S., Wu, S. Q., Kitagawa, Y., Su, S. Q., Huang, Y. G., Li, G. L., Ni, Z. H., Nojiri, H., Shiota, Y., Yoshizawa, K., Kang, S., Kanegawa, S. & Sato, O., 1 1 2017, : : Angewandte Chemie - International Edition. 56, 3, p. 717-721 5 p.

研究成果: ジャーナルへの寄稿記事

Cobalt
Magnetic susceptibility
Oxalates
Single crystals
Angular momentum
28 引用 (Scopus)

A non-radical mechanism for methane hydroxylation at the diiron active site of soluble methane monooxygenase

Yoshizawa, K. & Yumura, T., 5 23 2003, : : Chemistry - A European Journal. 9, 10, p. 2347-2358 12 p.

研究成果: ジャーナルへの寄稿記事

methane monooxygenase
Hydroxylation
Methane
Methanol
Ligands
59 引用 (Scopus)

An orbital rule for electron transport in molecules

Yoshizawa, K., 9 18 2012, : : Accounts of Chemical Research. 45, 9, p. 1612-1621 10 p.

研究成果: ジャーナルへの寄稿記事

Molecules
Metals
Electron transport properties
Derivatives
Green's function
11 引用 (Scopus)
Matrix Metalloproteinase 12
Hydroxamic Acids
Orbital calculations
Quantitative Structure-Activity Relationship
Molecular orbitals
8 引用 (Scopus)

A Ruthenium(III)–Oxyl Complex Bearing Strong Radical Character

Shimoyama, Y., Ishizuka, T., Kotani, H., Shiota, Y., Yoshizawa, K., Mieda, K., Ogura, T., Okajima, T., Nozawa, S. & Kojima, T., 1 1 2016, : : Angewandte Chemie - International Edition. 55, 45, p. 14041-14045 5 p.

研究成果: ジャーナルへの寄稿記事

Bearings (structural)
Ruthenium
Oxidation
Benzoic Acid
Benzoic acid
7 引用 (Scopus)

A second-order effect causing the layer structure of arsenic

Yoshizawa, K., Yumura, T. & Yamabe, T., 6 15 1999, : : Journal of Chemical Physics. 110, 23, p. 11534-11541 8 p.

研究成果: ジャーナルへの寄稿記事

Arsenic
arsenic
Fermi level
Germanium
Jahn-Teller effect
87 引用 (Scopus)
Methane
Methanol
Orbits
methane
methyl alcohol
8 引用 (Scopus)

A Square-Planar Complex of Platinum(0)

Takeuchi, K., Taguchi, H. O., Tanigawa, I., Tsujimoto, S., Matsuo, T., Tanaka, H., Yoshizawa, K. & Ozawa, F., 1 1 2016, : : Angewandte Chemie - International Edition. 55, 49, p. 15347-15350 4 p.

研究成果: ジャーナルへの寄稿記事

Platinum
Geometry
Ligands
Discrete Fourier transforms
Pyridine
14 引用 (Scopus)

Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex

Su, S. Q., Kamachi, T., Yao, Z. S., Huang, Y. G., Shiota, Y., Yoshizawa, K., Azuma, N., Miyazaki, Y., Nakano, M., Maruta, G., Takeda, S., Kang, S., Kanegawa, S. & Sato, O., 11 4 2015, : : Nature communications. 6, 8810.

研究成果: ジャーナルへの寄稿記事

assembling
Cobalt
rotors
cobalt
Rotors
15 引用 (Scopus)

A stability condition for the Hartree-Fock solution of the infinite one-dimensional system

Tanaka, K., Kobayashi, H., Yamanaka, S., Yoshizawa, K. & Yamabe, T., 1 1 1989, : : The Journal of Chemical Physics. 91, 6, p. 3724-3728 5 p.

研究成果: ジャーナルへの寄稿記事

Polyacetylenes
polyacetylene
Fermi level
self consistent fields
Polymers
4 引用 (Scopus)

Asymmetric diarylethene as a dual-functional device combining switch and diode

Tsuji, Y., Koga, J. & Yoshizawa, K., 8 29 2013, : : Bulletin of the Chemical Society of Japan. 86, 8, p. 947-954 8 p.

研究成果: ジャーナルへの寄稿記事

Diodes
Switches
Silicon
Electron transport properties
Molecular electronics
60 引用 (Scopus)

A theoretical measurement of the quantum transport through an optical molecular switch

Kondo, M., Tada, T. & Yoshizawa, K., 8 25 2005, : : Chemical Physics Letters. 412, 1-3, p. 55-59 5 p.

研究成果: ジャーナルへの寄稿記事

Fermi level
switches
Switches
Green's function
Gold