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研究成果 1983 2019

2013
184 引用 (Scopus)

Computational prediction for singlet- and triplet-transition energies of charge-transfer compounds

Huang, S., Zhang, Q., Shiota, Y., Nakagawa, T., Kuwabara, K., Yoshizawa, K. & Adachi, C., 9 10 2013, : : Journal of Chemical Theory and Computation. 9, 9, p. 3872-3877 6 p.

研究成果: ジャーナルへの寄稿記事

Excited states
Charge transfer
charge transfer
predictions
atomic energy levels
21 引用 (Scopus)
methane monooxygenase
Hydroxylation
Methane
Density functional theory
Oxidation
66 引用 (Scopus)

Facile N-H bond cleavage of ammonia by an iridium complex bearing a noninnocent PNP-pincer type phosphaalkene ligand

Chang, Y. H., Nakajima, Y., Tanaka, H., Yoshizawa, K. & Ozawa, F., 8 14 2013, : : Journal of the American Chemical Society. 135, 32, p. 11791-11794 4 p.

研究成果: ジャーナルへの寄稿記事

Bearings (structural)
Iridium
Ammonia
Ligands
Discrete Fourier transforms
4 引用 (Scopus)

Heteronuclear RuIIAgI complexes having a pyrroloquinolinequinone derivative as a bridging ligand

Mitome, H., Ishizuka, T., Shiota, Y., Yoshizawa, K. & Kojima, T., 3 11 2013, : : Inorganic chemistry. 52, 5, p. 2274-2276 3 p.

研究成果: ジャーナルへの寄稿記事

Ligands
Derivatives
ligands
Acetone
acetone
29 引用 (Scopus)

Multiply-fused porphyrins - Effects of extended π-conjugation on the optical and electrochemical properties

Ishizuka, T., Saegusa, Y., Shiota, Y., Ohtake, K., Yoshizawa, K. & Kojima, T., 7 7 2013, : : Chemical Communications. 49, 53, p. 5939-5941 3 p.

研究成果: ジャーナルへの寄稿記事

Porphyrins
Electrochemical properties
Optical properties
Fusion reactions
Physical properties
45 引用 (Scopus)
Magnetic structure
Discrete Fourier transforms
Magnetic properties
Single crystals
X ray diffraction
10 引用 (Scopus)

Oxidation of silanes to silanols on Pd nanoparticles: H2 desorption accelerated by surface oxygen atom

Kamachi, T., Shimizu, K. I., Yoshihiro, D., Igawa, K., Tomooka, K. & Yoshizawa, K., 11 7 2013, : : Journal of Physical Chemistry C. 117, 44, p. 22967-22973 7 p.

研究成果: ジャーナルへの寄稿記事

Silanes
silanes
oxygen atoms
Desorption
desorption
9 引用 (Scopus)
Hydroxylation
Methane
Chemical activation
Oxygen
Metals
21 引用 (Scopus)

Role of edge oxygen atoms on the adhesive interaction between carbon fiber and epoxy resin

Semoto, T., Tsuji, Y., Tanaka, H. & Yoshizawa, K., 11 27 2013, : : Journal of Physical Chemistry C. 117, 47, p. 24830-24835 6 p.

研究成果: ジャーナルへの寄稿記事

Epoxy Resins
epoxy resins
carbon fibers
Epoxy resins
resins
42 引用 (Scopus)
methane monooxygenase
tyrosine
Methane
particulates
Density functional theory

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

16 引用 (Scopus)

Thiophene-fused bisdehydro[12]annulene that undergoes transannular alkyne cycloaddition by either light or heat

Fukazawa, A., Oshima, H., Shiota, Y., Takahashi, S., Yoshizawa, K. & Yamaguchi, S., 2 6 2013, : : Journal of the American Chemical Society. 135, 5, p. 1731-1734 4 p.

研究成果: ジャーナルへの寄稿記事

Thiophenes
Alkynes
Cycloaddition
Cycloaddition Reaction
Thiophene
2012

(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

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
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
67 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
15 引用 (Scopus)

Current rectification in nitrogen- and boron-doped nanographenes and cyclophanes

Staykov, A., Li, X., Tsuji, Y. & Yoshizawa, K., 8 30 2012, : : Journal of Physical Chemistry C. 116, 34, p. 18451-18459 9 p.

研究成果: ジャーナルへの寄稿記事

Boron
rectification
boron
Molecular orbitals
Nitrogen
20 引用 (Scopus)

Current rectification through π-π Stacking in multilayered donor-acceptor cyclophanes

Tsuji, Y. & Yoshizawa, K., 12 20 2012, : : Journal of Physical Chemistry C. 116, 50, p. 26625-26635 11 p.

研究成果: ジャーナルへの寄稿記事

rectification
Electron transport properties
Molecules
molecules
transport properties
31 引用 (Scopus)

Hydrolytic enantioselective protonation of cyclic dienyl esters and a β-diketone with chiral phase-transfer catalysts

Yamamoto, E., Gokuden, D., Nagai, A., Kamachi, T., Yoshizawa, K., Hamasaki, A., Ishida, T. & Tokunaga, M., 12 21 2012, : : Organic Letters. 14, 24, p. 6178-6181 4 p.

研究成果: ジャーナルへの寄稿記事

Protonation
Ketones
ketones
esters
Condensation
13 引用 (Scopus)

Inactivation mechanism of glycerol dehydration by diol dehydratase from combined quantum mechanical/molecular mechanical calculations

Doitomi, K., Kamachi, T., Toraya, T. & Yoshizawa, K., 11 13 2012, : : Biochemistry. 51, 45, p. 9202-9210 9 p.

研究成果: ジャーナルへの寄稿記事

Propanediol Dehydratase
Dehydration
Glycerol
Conformations
Hydrogen
9 引用 (Scopus)
Ribs
Catalysis
Energy barriers
Electrons
Hydrogen
76 引用 (Scopus)

Iron-catalysed transformation of molecular dinitrogen into silylamine under ambient conditions

Yuki, M., Tanaka, H., Sasaki, K., Miyake, Y., Yoshizawa, K. & Nishibayashi, Y., 12 1 2012, : : Nature communications. 3, 1254.

研究成果: ジャーナルへの寄稿記事

Iron
iron
Nitrogen Fixation
Catalysts
Transition metals
6 引用 (Scopus)

Mechanistic insight into the cleavage of an aromatic C-C bond by tungsten

Li, J. & Yoshizawa, K., 1 16 2012, : : Chemistry - A European Journal. 18, 3, p. 783-787 5 p.

研究成果: ジャーナルへの寄稿記事

Quinoxalines
Tungsten
Discrete Fourier transforms
Hydrides
35 引用 (Scopus)

Molecular rectifier based on π-π Stacked charge transfer complex

Tsuji, Y., Staykov, A. & Yoshizawa, K., 1 26 2012, : : Journal of Physical Chemistry C. 116, 3, p. 2575-2580 6 p.

研究成果: ジャーナルへの寄稿記事

rectifiers
Charge transfer
charge transfer
quinones
Electron transport properties
14 引用 (Scopus)
Epoxy Resins
Surface waters
Oxides
Adhesives
Adhesion
17 引用 (Scopus)

Naphthalene and anthracene complexes sandwiched by two {(Cp*)Fe I} fragments: Strong electronic coupling between the Fe I centers

Hatanaka, T., Ohki, Y., Kamachi, T., Nakayama, T., Yoshizawa, K., Katada, M. & Tatsumi, K., 6 1 2012, : : Chemistry - An Asian Journal. 7, 6, p. 1231-1242 12 p.

研究成果: ジャーナルへの寄稿記事

Oxidation-Reduction
Absorption spectra
Potassium
Iron
Diamagnetism
16 引用 (Scopus)

Orbital control of single-molecule conductance perturbed by π-accepting anchor groups: Cyanide and isocyanide

Koga, J., Tsuji, Y. & Yoshizawa, K., 9 27 2012, : : Journal of Physical Chemistry C. 116, 38, p. 20607-20616 10 p.

研究成果: ジャーナルへの寄稿記事

Cyanides
cyanides
Anchors
Molecular orbitals
orbitals
8 引用 (Scopus)

Orbital determining spintronic properties of a π-conjugated system

Tsuji, Y., Staykov, A. T. & Yoshizawa, K., 8 2 2012, : : Journal of Physical Chemistry C. 116, 30, p. 16325-16332 8 p.

研究成果: ジャーナルへの寄稿記事

Magnetoelectronics
Jahn-Teller effect
orbitals
atomic energy levels
Magnetism
14 引用 (Scopus)
Electron transport properties
Molecular crystals
Aromatic Hydrocarbons
Molecules
Molecular orbitals
26 引用 (Scopus)

Oxygen activation on nanometer-size gold nanoparticles

Staykov, A., Nishimi, T., Yoshizawa, K. & Ishihara, T., 8 2 2012, : : Journal of Physical Chemistry C. 116, 30, p. 15992-16000 9 p.

研究成果: ジャーナルへの寄稿記事

Gold
Chemical activation
activation
gold
Oxygen
4 引用 (Scopus)

Reductive elimination pathway for homocysteine to methionine conversion in cobalamin-dependent methionine synthase

Kozlowski, P. M., Kamachi, T., Kumar, M. & Yoshizawa, K., 4 1 2012, : : Journal of Biological Inorganic Chemistry. 17, 4, p. 611-619 9 p.

研究成果: ジャーナルへの寄稿記事

5-Methyltetrahydrofolate-Homocysteine S-Methyltransferase
Homocysteine
Vitamin B 12
Methionine
Density functional theory
57 引用 (Scopus)

Reversible electron transfer in a linear {Fe 2Co} trinuclear complex induced by thermal treatment and photoirraditaion

Liu, T., Dong, D. P., Kanegawa, S., Kang, S., Sato, O., Shiota, Y., Yoshizawa, K., Hayami, S., Wu, S., He, C. & Duan, C. Y., 4 27 2012, : : Angewandte Chemie - International Edition. 51, 18, p. 4367-4370 4 p.

研究成果: ジャーナルへの寄稿記事

Magnetic polarity
Heat treatment
Electrons
Charge transfer
Magnetic properties
6 引用 (Scopus)

Substituent effects in thermal reactions of a silene with silyl-substituted alkynes: A theoretical study

Tanaka, H., Shiota, Y., Hori, K., Naka, A., Ishikawa, M. & Yoshizawa, K., 7 9 2012, : : Organometallics. 31, 13, p. 4737-4747 11 p.

研究成果: ジャーナルへの寄稿記事

Alkynes
alkynes
acetylene
Acetylene
Derivatives
12 引用 (Scopus)

Substrate specificity of fluoroacetate dehalogenase: An insight from crystallographic analysis, fluorescence spectroscopy, and theoretical computations

Nakayama, T., Kamachi, T., Jitsumori, K., Omi, R., Hirotsu, K., Esaki, N., Kurihara, T. & Yoshizawa, K., 7 2 2012, : : Chemistry - A European Journal. 18, 27, p. 8392-8402 11 p.

研究成果: ジャーナルへの寄稿記事

haloacetate dehalogenase
Fluorescence spectroscopy
Conformations
Fluoroacetates
Substrates
39 引用 (Scopus)

Surface oxygen atom as a cooperative ligand in Pd nanoparticle catalysis for selective hydration of nitriles to amides in water: Experimental and theoretical studies

Shimizu, K. I., Kubo, T., Satsuma, A., Kamachi, T. & Yoshizawa, K., 12 7 2012, : : ACS Catalysis. 2, 12, p. 2467-2474 8 p.

研究成果: ジャーナルへの寄稿記事

Nitriles
Amides
Adatoms
Hydration
Catalysis
2011
27 引用 (Scopus)
formic acid
Carbon Dioxide
Hydrides
Hydrogenation
Molecular orbitals
13 引用 (Scopus)

Catalytic roles of the metal ion in the substrate-binding site of coenzyme B12-dependent diol dehydratase

Kamachi, T., Doitomi, K., Takahata, M., Toraya, T. & Yoshizawa, K., 4 4 2011, : : Inorganic chemistry. 50, 7, p. 2944-2952 9 p.

研究成果: ジャーナルへの寄稿記事

Propanediol Dehydratase
coenzymes
Metal ions
metal ions
Binding Sites
8 引用 (Scopus)
Molybdenum
Hydrogen
Water
Discrete Fourier transforms
32 引用 (Scopus)

Conductance through short DNA molecules

Staykov, A., Tsuji, Y. & Yoshizawa, K., 3 3 2011, : : Journal of Physical Chemistry C. 115, 8, p. 3481-3490 10 p.

研究成果: ジャーナルへの寄稿記事

Nucleotides
DNA
nucleotides
deoxyribonucleic acid
Molecules
62 引用 (Scopus)

Dependence of single-molecule conductance on molecule junction symmetry

Taniguchi, M., Tsutsui, M., Mogi, R., Sugawara, T., Tsuji, Y., Yoshizawa, K. & Kawai, T., 8 3 2011, : : Journal of the American Chemical Society. 133, 30, p. 11426-11429 4 p.

研究成果: ジャーナルへの寄稿記事

Sulfur
Gold
Electrodes
Molecules
Atoms

DFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase

Huang, S. P., Shiota, Y. & Yoshizawa, K., 2011, : : Unknown Journal.

研究成果: ジャーナルへの寄稿記事

methane monooxygenase
Hydroxylation
Methane
Discrete Fourier transforms
Model structures
65 引用 (Scopus)

Electrochemical and photochemical cyclization and cycloreversion of diarylethenes and diarylethene-capped sexithiophene wires

Staykov, A., Areephong, J., Browne, W. R., Feringa, B. L. & Yoshizawa, K., 2 22 2011, : : ACS nano. 5, 2, p. 1165-1178 14 p.

研究成果: ジャーナルへの寄稿記事

Cyclization
Discrete Fourier transforms
Ground state
Paramagnetic resonance
wire

Erratum: Mechanistic Insights into Photochromic Behavior of a Ruthenium(II)-Pterin Complex (Chemistry - A European Journal 17 (2011))

Ishizuka, T., Sawaki, T., Miyazaki, S., Kawano, M., Shiota, Y., Yoshizawa, K., Fukuzumi, S. & Kojima, T., 8 29 2011, : : Chemistry - A European Journal. 17, 36, 1 p.

研究成果: ジャーナルへの寄稿コメント/討論

Photochromism
Ruthenium
11 引用 (Scopus)

Generation of adenosyl radical from S-adenosylmethionine (SAM) in biotin synthase

Kamachi, T., Kouno, T., Doitomi, K. & Yoshizawa, K., 6 1 2011, : : Journal of Inorganic Biochemistry. 105, 6, p. 850-857 8 p.

研究成果: ジャーナルへの寄稿記事

S-Adenosylmethionine
Electrons
Chemical activation
Methionine
Atoms
11 引用 (Scopus)

Mechanistic insights into photochromic behavior of a ruthenium(II)- Pterin complex

Ishizuka, T., Sawaki, T., Miyazaki, S., Kawano, M., Shiota, Y., Yoshizawa, K., Fukuzumi, S. & Kojima, T., 6 6 2011, : : Chemistry - A European Journal. 17, 24, p. 6652-6662 11 p.

研究成果: ジャーナルへの寄稿記事

Pterins
Ruthenium
Acetonitrile
Acetone
Isomers
25 引用 (Scopus)

Mechanistic study on the production of hydrogen peroxide in the anthraquinone process

Nishimi, T., Kamachi, T., Kato, K., Kato, T. & Yoshizawa, K., 8 1 2011, : : European Journal of Organic Chemistry. 22, p. 4113-4120 8 p.

研究成果: ジャーナルへの寄稿記事

Anthraquinones
anthraquinones
hydrogen peroxide
Hydrogen Peroxide
Hydrogen
8 引用 (Scopus)

Molecular theory of adhesion of metal/epoxy resin interface

Ohsako, F. & Yoshizawa, K., 2 1 2011, : : KOBUNSHI RONBUNSHU. 68, 2, p. 72-80 9 p.

研究成果: ジャーナルへの寄稿記事

Epoxy Resins
adhesion
Epoxy resins
ether
Ethers
61 引用 (Scopus)

Molecular understanding of the adhesive force between a metal oxide surface and an epoxy resin

Semoto, T., Tsuji, Y. & Yoshizawa, K., 6 16 2011, : : Journal of Physical Chemistry C. 115, 23, p. 11701-11708 8 p.

研究成果: ジャーナルへの寄稿記事

Epoxy Resins
epoxy resins
Epoxy resins
Oxides
adhesives
84 引用 (Scopus)

Molybdenum-catalyzed transformation of molecular dinitrogen into silylamine: Experimental and DFT study on the remarkable role of ferrocenyldiphosphine ligands

Tanaka, H., Sasada, A., Kouno, T., Yuki, M., Miyake, Y., Nakanishi, H., Nishibayashi, Y. & Yoshizawa, K., 3 16 2011, : : Journal of the American Chemical Society. 133, 10, p. 3498-3506 9 p.

研究成果: ジャーナルへの寄稿記事

Molybdenum
Density functional theory
Bearings (structural)
Ligands
Catalysis