Pureに変更を加えた場合、すぐここに表示されます。

研究成果 1983 2019

2010
26 引用 (Scopus)
Polycyclic Aromatic Hydrocarbons
polycyclic aromatic hydrocarbons
Polycyclic aromatic hydrocarbons
orbitals
Electron transport properties
10 引用 (Scopus)

Synthesis and characterization of ruthenium(II)-pyridylamine complexes with catechol pendants as metal binding sites

Kojima, T., Hirasa, N., Noguchi, D., Ishizuka, T., Miyazaki, S., Shiota, Y., Yoshizawa, K. & Fukuzumi, S., 4 19 2010, : : Inorganic Chemistry. 49, 8, p. 3737-3745 9 p.

研究成果: ジャーナルへの寄稿記事

Ruthenium
ruthenium
Metals
Binding Sites
synthesis
24 引用 (Scopus)

Theoretical analysis of the diradical nature of adenosylcobalamin cofactor-tyrosine complex in B12-dependent mutases: Inspiring PCET-driven enzymatic catalysis

Kozlowski, P. M., Kamachi, T., Kumar, M., Nakayama, T. & Yoshizawa, K., 5 6 2010, : : Journal of Physical Chemistry B. 114, 17, p. 5928-5939 12 p.

研究成果: ジャーナルへの寄稿記事

Intramolecular Transferases
methylaspartate mutase
tyrosine
Methylmalonyl-CoA Mutase
Catalysis
38 引用 (Scopus)

Theoretical study of the mechanism of valence tautomerism in cobalt complexes

Sato, D., Shiota, Y., Juhász, G. & Yoshizawa, K., 12 16 2010, : : Journal of Physical Chemistry A. 114, 49, p. 12928-12935 8 p.

研究成果: ジャーナルへの寄稿記事

Cobalt
Potential energy surfaces
cobalt
valence
Energy gap
28 引用 (Scopus)
crossovers
Total quality management
Potential energy surfaces
atomic energy levels
total quality management
10 引用 (Scopus)

Theoretical study on activation and protonation of dinitrogen on Cubane-Type MIr3S4 Clusters (M = V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, and W)

Tanaka, H., Ohsako, F., Seino, H., Mizobe, Y. & Yoshizawa, K., 3 1 2010, : : Inorganic Chemistry. 49, 5, p. 2464-2470 7 p.

研究成果: ジャーナルへの寄稿記事

cubane
Protonation
Chemical activation
activation
Density functional theory
2009
34 引用 (Scopus)

Bistability of magnetization without spin-transition in a high-spin cobalt(II) complex due to angular momentum quenching

Juhász, G., Matsuda, R., Kanegawa, S., Inoue, K., Sato, O. & Yoshizawa, K., 4 8 2009, : : Journal of the American Chemical Society. 131, 13, p. 4560-4561 2 p.

研究成果: ジャーナルへの寄稿記事

Angular momentum
Cobalt
Quenching
Magnetization
Magnetic susceptibility
70 引用 (Scopus)

Comparison of the reactivity of bis(μ-oxo)CuIICu III and CuIIICuIII species to methane

Shiota, Y. & Yoshizawa, K., 2 2 2009, : : Inorganic Chemistry. 48, 3, p. 838-845 8 p.

研究成果: ジャーナルへの寄稿記事

Methane
methane
reactivity
methane monooxygenase
Copper
17 引用 (Scopus)

DFT study on N2 activation by a hydride-bridged diniobium complex. N≡N Bond cleavage accompanied by H2 evolution

Tanaka, H., Shiota, Y., Matsuo, T., Kawaguchi, H. & Yoshizawa, K., 4 20 2009, : : Inorganic Chemistry. 48, 8, p. 3875-3881 7 p.

研究成果: ジャーナルへの寄稿記事

Hydrides
hydrides
Density functional theory
cleavage
Chemical activation
72 引用 (Scopus)
Aromatization
Metals
Ligands
Decomposition
Thermodynamics
42 引用 (Scopus)
Bearings (structural)
Crystallography
Palladium
Titanium
Platinum
42 引用 (Scopus)

Orbital control of the conductance photoswitching in diarylethene

Tsuji, Y., Staykov, A. T. & Yoshizawa, K., 12 1 2009, : : Journal of Physical Chemistry C. 113, 52, p. 21477-21483 7 p.

研究成果: ジャーナルへの寄稿記事

Discrete Fourier transforms
Spatial distribution
Electron transport properties
Hamiltonians
orbitals
19 引用 (Scopus)

Orbital view concept applied on photoswitching systems

Tsuji, Y., Staykov, A. T. & Yoshizawa, K., 11 30 2009, : : Thin Solid Films. 518, 2, p. 444-447 4 p.

研究成果: ジャーナルへの寄稿記事

Electron transport properties
Photoisomerization
orbitals
predictions
Green's function
44 引用 (Scopus)
Cyclization
closing
Gold
gold
Photoisomerization
9 引用 (Scopus)

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

Naka, A., Senba, N., Motoike, S., Fujimoto, H., Miura, T., Kobayashi, H., Yoshizawa, K. & Ishikawa, M., 10 12 2009, : : Organometallics. 28, 19, p. 5641-5646 6 p.

研究成果: ジャーナルへの寄稿記事

Unsaturated compounds
carbon compounds
Silanes
Silicon
silanes
4 引用 (Scopus)

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

Naka, A., Sakata, J., Ikadai, J., Kawasaki, H., Ohshita, J., Miyazaki, E., Kunai, A., Ishikawa, M. & Yoshizawa, K., 1 1 2009, : : Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 64, 11-12, p. 1580-1590 11 p.

研究成果: ジャーナルへの寄稿記事

Stereochemistry
Palladium
Stereoisomerism
Styrene
Acetylene
21 引用 (Scopus)

The catalytic mechanism of fluoroacetate dehalogenase: a computational exploration of biological dehalogenation

Kamachi, T., Nakayama, T., Shitamichi, O., Jitsumori, K., Kurihara, T., Esaki, N. & Yoshizawa, K., 7 27 2009, : : Chemistry - A European Journal. 15, 30, p. 7394-7403 10 p.

研究成果: ジャーナルへの寄稿記事

haloacetate dehalogenase
Dehalogenation
Fluoroacetates
haloalkane dehalogenase
Molecules
14 引用 (Scopus)

What is the identity of the metal ions in the active sites of coenzyme b12-dependent diol dehydratase? a computational mutation analysis

Kamachi, T., Takahata, M., Toraya, T. & Yoshizawa, K., 6 25 2009, : : Journal of Physical Chemistry B. 113, 25, p. 8435-8438 4 p.

研究成果: ジャーナルへの寄稿記事

Propanediol Dehydratase
coenzymes
Coenzymes
mutations
Metal ions

ホスフィンスルフィドをアンカーとする単一分子接合の形成と電気伝導特性

深澤愛子, Staykov, A., 吉澤一成, 山口茂弘, 木口学, 丹下聡, 市橋泰宜, 趙強, 高橋拓也, 小西達也, 村越敬 & 辻雄太, 2009, : : 基礎有機化学討論会要旨集(基礎有機化学連合討論会予稿集). 2009, 0, p. 221-221 1 p.

研究成果: ジャーナルへの寄稿記事

phosphine
Sulfides
Anchors
Metals
Molecules
2008
19 引用 (Scopus)

Combined experimental and theoretical approach to understand the reactivity of a mononuclear Cu(II)-hydroperoxo complex in oxygenation reactions

Kamachi, T., Lee, Y. M., Nishimi, T., Cho, J., Yoshizawa, K. & Nam, W., 12 18 2008, : : Journal of Physical Chemistry A. 112, 50, p. 13102-13108 7 p.

研究成果: ジャーナルへの寄稿記事

epoxidation
Oxygenation
Epoxidation
oxygenation
Bearings (structural)
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
32 引用 (Scopus)
Nitrogen Fixation
Ammonia
Discrete Fourier transforms
Ligands
Chemical activation
22 引用 (Scopus)

Mechanism and kinetics of cyanide decomposition by ferrate

Kamachi, T., Nakayama, T. & Yoshizawa, K., 10 15 2008, : : Bulletin of the Chemical Society of Japan. 81, 10, p. 1212-1218 7 p.

研究成果: ジャーナルへの寄稿記事

Cyanides
Decomposition
Kinetics
Cyanates
Oxidants
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
146 引用 (Scopus)

Orbital views of the electron transport in molecular devices

Yoshizawa, K., Tada, T. & Staykov, A. T., 7 23 2008, : : Journal of the American Chemical Society. 130, 29, p. 9406-9413 8 p.

研究成果: ジャーナルへの寄稿記事

Electron Transport
Electrodes
Equipment and Supplies
Molecules
Nanowires
47 引用 (Scopus)

Quantum chemical approach to the mechanism for the biological conversion of tyrosine to dopaquinone

Inoue, T., Shiota, Y. & Yoshizawa, K., 12 17 2008, : : Journal of the American Chemical Society. 130, 50, p. 16890-16897 8 p.

研究成果: ジャーナルへの寄稿記事

Monophenol Monooxygenase
Tyrosine
Protons
Proteins
Proton transfer
98 引用 (Scopus)

Ruthenium-catalyzed selective and efficient oxygenation of hydrocarbons with water as an oxygen source

Hirai, Y., Kojima, T., Mizutani, Y., Shiota, Y., Yoshizawa, K. & Fukuzumi, S., 7 21 2008, : : Angewandte Chemie - International Edition. 47, 31, p. 5772-5776 5 p.

研究成果: ジャーナルへの寄稿記事

Oxygenation
Ruthenium
Hydrocarbons
Oxygen
Water
13 引用 (Scopus)

Silicon - Carbon unsaturated compounds. 74. Thermal behavior of 1-silacyclobut-3-enes generated from the reaction of acylpolysilanes with tert-butylacetylene

Naka, A., Motoike, S., Senba, N., Ohshita, J., Kunai, A., Yoshizawa, K. & Ishikawa, M., 6 23 2008, : : Organometallics. 27, 12, p. 2750-2755 6 p.

研究成果: ジャーナルへの寄稿記事

Unsaturated compounds
carbon compounds
Thermolysis
Silicon
Carbon
20 引用 (Scopus)

Synthesis and characterization of novel ferrocene-containing pyridylamine ligands and their ruthenium(II) complexes: Electronic communication through hydrogen-bonded amide linkage

Kojima, T., Noguchi, D., Nakayama, T., Inagaki, Y., Shiota, Y., Yoshizawa, K., Ohkubo, K. & Fukuzumi, S., 2 4 2008, : : Inorganic Chemistry. 47, 3, p. 886-895 10 p.

研究成果: ジャーナルへの寄稿記事

Ruthenium
Amides
linkages
amides
ruthenium
7 引用 (Scopus)

Theoretical analysis of the reaction mechanism of biotin carboxylase

Ito, Y., Kondo, H., Shiota, Y. & Yoshizawa, K., 2 1 2008, : : Journal of Chemical Theory and Computation. 4, 2, p. 366-374 9 p.

研究成果: ジャーナルへの寄稿記事

biotin carboxylase
biotin
Biotin
Carbon Monoxide
Bicarbonates
43 引用 (Scopus)

Theoretical study of long-range electron transport in molecular junctions

Nozaki, D., Girard, Y. & Yoshizawa, K., 11 6 2008, : : Journal of Physical Chemistry C. 112, 44, p. 17408-17415 8 p.

研究成果: ジャーナルへの寄稿記事

Incoherent scattering
Quantum chemistry
Electron transitions
Green's function
electrons
82 引用 (Scopus)

Theoretical study of the direct synthesis of H2O2 on Pd and Pd/Au surfaces

Staykov, A. T., Kamachi, T., Ishihara, T. & Yoshizawa, K., 12 11 2008, : : Journal of Physical Chemistry C. 112, 49, p. 19501-19505 5 p.

研究成果: ジャーナルへの寄稿記事

synthesis
dissociation
Oxygen
Atoms
hydrogen peroxide
2007
31 引用 (Scopus)
Propanediol Dehydratase
Coenzymes
Propylene Glycols
Catalysis
Hydrogen
3 引用 (Scopus)

DFT analysis of cubane-type feir3s4 clusters. Dinitrogen binding and activation at the tetrahedral Fe site

Kozlowski, P. M., Shiota, Y., Gomita, S., Seino, H., Mizobe, Y. & Yoshizawa, K., 12 1 2007, : : Bulletin of the Chemical Society of Japan. 80, 12, p. 2323-2328 6 p.

研究成果: ジャーナルへの寄稿記事

Density functional theory
Chemical activation
Bond length
Electronic properties
Structural properties
52 引用 (Scopus)

Does Cob(II)alamin act as a conductor in coenzyme B12 dependent mutases?

Kozlowski, P. M., Kamachi, T., Toraya, T. & Yoshizawa, K., 2 7 2007, : : Angewandte Chemie - International Edition. 46, 6, p. 980-983 4 p.

研究成果: ジャーナルへの寄稿記事

Intramolecular Transferases
Coenzymes
Discrete Fourier transforms
Atoms
corrin
50 引用 (Scopus)

Experimental and theoretical evidence for nonheme iron(III) alkylperoxo species as sluggish oxidants in oxygenation reactions

Seo, M. S., Kamachi, T., Kouno, T., Murata, K., Park, M. J., Yoshizawa, K. & Nam, W., 6 29 2007, : : Angewandte Chemie - International Edition. 46, 13, p. 2291-2294 4 p.

研究成果: ジャーナルへの寄稿記事

Oxygenation
Oxidants
Iron
Substrates
Amines
68 引用 (Scopus)

Photoswitching of conductivity through a diarylperfluorocyclopentene nanowire

Staykov, A. T., Nozaki, D. & Yoshizawa, K., 3 1 2007, : : Journal of Physical Chemistry C. 111, 8, p. 3517-3521 5 p.

研究成果: ジャーナルへの寄稿記事

Molecular electronics
molecular electronics
Molecular orbitals
Green's function
Spatial distribution
110 引用 (Scopus)

Theoretical study of donor-π-bridge-acceptor unimolecular electric rectifier

Staykov, A. T., Nozaki, D. & Yoshizawa, K., 8 9 2007, : : Journal of Physical Chemistry C. 111, 31, p. 11698-11705 8 p.

研究成果: ジャーナルへの寄稿記事

Electric rectifiers
rectifiers
Nanowires
nanowires
Molecular orbitals
10 引用 (Scopus)

Vibronic interaction in metalloporphyrin π-anion radicals

Yoshizawa, K., Nakayama, T., Kamachi, T. & Kozlowski, P. M., 2 8 2007, : : Journal of Physical Chemistry A. 111, 5, p. 852-857 6 p.

研究成果: ジャーナルへの寄稿記事

Metalloporphyrins
Anions
anions
Jahn-Teller effect
electronics
2006
104 引用 (Scopus)

Catalytic mechanism of dopamine β-monooxygenase mediated by Cu(III)-oxo

Yoshizawa, K., Kihara, N., Kamachi, T. & Shiota, Y., 4 3 2006, : : Inorganic Chemistry. 45, 7, p. 3034-3041 8 p.

研究成果: ジャーナルへの寄稿記事

dopamine
Mixed Function Oxygenases
Dopamine
Hydroxylation
Atoms
95 引用 (Scopus)
methane monooxygenase
Methane
Discrete Fourier transforms
Methanol
Copper
4 引用 (Scopus)

DFT calculations of cubane-type Mo2Ru2S4 clusters. Stability of a possible dinitrogen cluster and an isolable acetonitrile cluster

Yoshizawa, K., Kihara, N., Shiota, Y., Seino, H. & Mizobe, Y., 11 7 2006, : : Bulletin of the Chemical Society of Japan. 79, 1, p. 53-58 6 p.

研究成果: ジャーナルへの寄稿記事

Discrete Fourier transforms
Ground state
Chemical activation
Ligands
Molecular orbitals
33 引用 (Scopus)

How axial ligands control the reactivity of high-valent iron(IV)-oxo porphyrin π-cation radicals in alkane hydroxylation: A computational study

Kamachi, T., Kouno, T., Nam, W. & Yoshizawa, K., 4 1 2006, : : Journal of Inorganic Biochemistry. 100, 4, p. 751-754 4 p.

研究成果: ジャーナルへの寄稿記事

Hydroxylation
Alkanes
Porphyrins
Cations
Ligands
82 引用 (Scopus)

Nonradical mechanism for methane hydroxylation by iron-oxo complexes

Yoshizawa, K., 6 1 2006, : : Accounts of Chemical Research. 39, 6, p. 375-382 8 p.

研究成果: ジャーナルへの寄稿記事

Hydroxylation
Methane
Iron
Metals
methane monooxygenase
30 引用 (Scopus)

QM/MM study on the catalytic mechanism of benzene hydroxylation over Fe-ZSM-5

Shiota, Y., Suzuki, K. & Yoshizawa, K., 6 19 2006, : : Organometallics. 25, 13, p. 3118-3123 6 p.

研究成果: ジャーナルへの寄稿記事

Hydroxylation
Phenol
Benzene
phenols
benzene
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
35 引用 (Scopus)

Theoretical study of a neutral, doubly protonated, and doubly deprotonated porphyrin dithiolate used as a molecular switch

Girard, Y., Kondo, M. & Yoshizawa, K., 8 21 2006, : : Chemical Physics. 327, 1, p. 77-84 8 p.

研究成果: ジャーナルへの寄稿記事

Porphyrins
porphyrins
switches
Switches
Deprotonation
2005
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
67 引用 (Scopus)

Computational exploration of the catalytic mechanism of dopamine β-monooxygenase: Modeling of its mononuclear copper active sites

Kamachi, T., Kihara, N., Shiota, Y. & Yoshizawa, K., 6 13 2005, : : Inorganic Chemistry. 44, 12, p. 4226-4236 11 p.

研究成果: ジャーナルへの寄稿記事

dopamine
Mixed Function Oxygenases
Copper
Dopamine
copper
9 引用 (Scopus)
energy of formation
Benzene
benzene
Electrodes
electrodes