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研究成果 1983 2019

2006
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
32 引用 (Scopus)

Electronic structures and band gaps of chains and sheets based on phenylacetylene units

Kondo, M., Nozaki, D., Tachibana, M., Yumura, T. & Yoshizawa, K., 6 6 2005, : : Chemical Physics. 312, 1-3, p. 289-297 9 p.

研究成果: ジャーナルへの寄稿記事

Electronic structure
Energy gap
electronic structure
orbitals
Electric conductance
45 引用 (Scopus)

End-cap effects on vibrational structures of finite-length carbon nanotubes

Yumura, T., Nozaki, D., Bandow, S., Yoshizawa, K. & Iijima, S., 8 24 2005, : : Journal of the American Chemical Society. 127, 33, p. 11769-11776 8 p.

研究成果: ジャーナルへの寄稿記事

Nanotubes
Carbon Nanotubes
Vibrational spectra
Polyenes
Carbon nanotubes
31 引用 (Scopus)

Mechanism for the direct oxidation of benzene to phenol by FeO+

Shiota, Y., Suzuki, K. & Yoshizawa, K., 7 4 2005, : : Organometallics. 24, 14, p. 3532-3538 7 p.

研究成果: ジャーナルへの寄稿記事

Phenol
Benzene
phenols
benzene
Atoms
42 引用 (Scopus)

Participation of multioxidants in the pH dependence of the reactivity of ferrate(VI)

Kamachi, T., Kouno, T. & Yoshizawa, K., 5 27 2005, : : Journal of Organic Chemistry. 70, 11, p. 4380-4388 9 p.

研究成果: ジャーナルへの寄稿記事

Water
Organometallics
Oxidants
Electron energy levels
Density functional theory
26 引用 (Scopus)

Quantum transport effects in copper(II) phthalocyanine sandwiched between gold nanoelectrodes

Tada, T., Hamayama, S., Kondo, M. & Yoshizawa, K., 6 30 2005, : : Journal of Physical Chemistry B. 109, 25, p. 12443-12448 6 p.

研究成果: ジャーナルへの寄稿記事

Gold
Copper
gold
copper
Molecular orbitals
11 引用 (Scopus)

Synthesis and characterization of ruthenium(II)-nitrile complexes with bisamide-tpa ligands (tpa = tris(2-pyridylmethyl)amine)

Kojima, T., Hayashi, K. I., Shiota, Y., Tachi, Y., Naruta, Y., Suzuki, T., Uezu, K. & Yoshizawa, K., 12 1 2005, : : Bulletin of the Chemical Society of Japan. 78, 12, p. 2152-2158 7 p.

研究成果: ジャーナルへの寄稿記事

Nitriles
Ruthenium
Ligands
Charge distribution
Chemical shift
45 引用 (Scopus)

Water-assisted oxo mechanism for heme metabolism

Kamachi, T. & Yoshizawa, K., 8 3 2005, : : Journal of the American Chemical Society. 127, 30, p. 10686-10692 7 p.

研究成果: ジャーナルへの寄稿記事

Heme
Metabolism
Porphyrins
Heme Oxygenase (Decyclizing)
Water
2004
49 引用 (Scopus)

A theoretical study on the geometrical features of finite-length carbon nanotubes capped with fullerene hemisphere

Yumura, T., Hirahara, K., Bandow, S., Yoshizawa, K. & Iijima, S., 3 1 2004, : : Chemical Physics Letters. 386, 1-3, p. 38-43 6 p.

研究成果: ジャーナルへの寄稿記事

Fullerenes
Polyenes
Carbon Nanotubes
hemispheres
Discrete Fourier transforms
11 引用 (Scopus)

A vibrational analysis on possible peroxo forms of soluble methane monooxygenase

Yumura, T. & Yoshizawa, K., 7 1 2004, : : Bulletin of the Chemical Society of Japan. 77, 7, p. 1305-1311 7 p.

研究成果: ジャーナルへの寄稿記事

methane monooxygenase
Stretching
Discrete Fourier transforms
Isotopes
Oxygen
39 引用 (Scopus)
Propanediol Dehydratase
Coenzymes
Protonation
Histidine
Amino acids
49 引用 (Scopus)
Green's function
Green's functions
wire
Wire
formalism
173 引用 (Scopus)

Highly versatile organostibine mediators for living radical polymerization

Yamago, S., Ray, B., Iida, K., Yoshida, J. I., Tada, T., Yoshizawa, K., Kwak, Y., Goto, A. & Fukuda, T., 11 3 2004, : : Journal of the American Chemical Society. 126, 43, p. 13908-13909 2 p.

研究成果: ジャーナルへの寄稿記事

Living polymerization
Free radical polymerization
Polymerization
Monomers
Polydispersity
36 引用 (Scopus)

How Heme Metabolism Occurs in Heme Oxygenase: Computational Study of Oxygen-Donation Ability of the Oxo and Hydroperoxo Species

Kamachi, T., Shestakov, A. F. & Yoshizawa, K., 3 31 2004, : : Journal of the American Chemical Society. 126, 12, p. 3672-3673 2 p.

研究成果: ジャーナルへの寄稿記事

Heme Oxygenase (Decyclizing)
Heme
Metabolism
Iron
Oxygen
7 引用 (Scopus)

Molecular orbital engineering of single-molecular light emission

Nozaki, D. & Yoshizawa, K., 8 11 2004, : : Chemical Physics Letters. 394, 1-3, p. 194-197 4 p.

研究成果: ジャーナルへの寄稿記事

Light emission
Molecular orbitals
light emission
molecular orbitals
Perylene
49 引用 (Scopus)

Oscillation of conductance in molecular junctions of carbon ladder compounds

Tada, T., Nozaki, D., Kondo, M., Hamayama, S. & Yoshizawa, K., 11 3 2004, : : Journal of the American Chemical Society. 126, 43, p. 14182-14189 8 p.

研究成果: ジャーナルへの寄稿記事

Ladders
Benzene
Carbon
Wire
Polyacetylenes
8 引用 (Scopus)

QM/MM study of the mononuclear non-heme iron active site of phenylalanine hydroxylase

Shiota, Y. & Yoshizawa, K., 11 4 2004, : : Journal of Physical Chemistry B. 108, 44, p. 17226-17237 12 p.

研究成果: ジャーナルへの寄稿記事

Phenylalanine Hydroxylase
phenylalanine
Iron
tyrosine
Tyrosine
21 引用 (Scopus)

Reverse exponential decay of electrical transmission in nanosized graphite sheets

Tada, T. & Yoshizawa, K., 6 10 2004, : : Journal of Physical Chemistry B. 108, 23, p. 7565-7572 8 p.

研究成果: ジャーナルへの寄稿記事

Graphite
graphite
decay
Gold
gold
21 引用 (Scopus)

Silicon-carbon unsaturated compounds. 69. Reactions of silenes produced thermally from pivaloyl- and adamantoyltris (trimethylsilyl) silane with silyl-substituted butadiynes and enynes

Naka, A., Ohnishi, H., Miyahara, I., Hirotsu, K., Shiota, Y., Yoshizawa, K. & Ishikawa, M., 8 30 2004, : : Organometallics. 23, 18, p. 4277-4287 11 p.

研究成果: ジャーナルへの寄稿記事

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

Theoretical study of thermal isomerization of silacyclobutene to cyclopropene

Shiota, Y., Yasunaga, M., Naka, A., Ishikawa, M. & Yoshizawa, K., 9 27 2004, : : Organometallics. 23, 20, p. 4744-4749 6 p.

研究成果: ジャーナルへの寄稿記事

Isomerization
isomerization
shift
tert-Butyl Alcohol
cyclopropane
39 引用 (Scopus)

The role of fullerene hemispheres in determining structural features of finite-length carbon nanotubes

Yumura, T., Bandow, S., Yoshizawa, K. & Iijima, S., 8 5 2004, : : Journal of Physical Chemistry B. 108, 31, p. 11426-11434 9 p.

研究成果: ジャーナルへの寄稿記事

Fullerenes
Nanotubes
Carbon Nanotubes
hemispheres
fullerenes
65 引用 (Scopus)

Wire-length dependence of the conductance of oligo(p-phenylene) dithiolate wires: A consideration from molecular orbitals

Kondo, M., Tada, T. & Yoshizawa, K., 10 21 2004, : : Journal of Physical Chemistry A. 108, 42, p. 9143-9149 7 p.

研究成果: ジャーナルへの寄稿記事

Molecular orbitals
molecular orbitals
wire
Wire
Peptide Elongation Factor G
2003
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
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
87 引用 (Scopus)
Methane
Methanol
Orbits
methane
methyl alcohol
25 引用 (Scopus)

A theoretical study of reactivity and regioselectivity in the hydroxylation of adamantane by ferrate(VI)

Shiota, Y., Kihara, N., Kamachi, T. & Yoshizawa, K., 5 16 2003, : : Journal of Organic Chemistry. 68, 10, p. 3958-3965 8 p.

研究成果: ジャーナルへの寄稿記事

Adamantane
Regioselectivity
Hydroxylation
Atoms
Hydrogen
17 引用 (Scopus)

A theoretical study of spin-orbit coupling in an Fe(II) spin-crossover complex. Mechanism of the LIESST effect

Kondo, M. & Yoshizawa, K., 4 29 2003, : : Chemical Physics Letters. 372, 3-4, p. 519-523 5 p.

研究成果: ジャーナルへの寄稿記事

crossovers
Orbits
trapping
orbits
183 引用 (Scopus)

A theoretical study on the mechanism of camphor hydroxylation by compound I of cytochrome p450

Kamachi, T. & Yoshizawa, K., 4 16 2003, : : Journal of the American Chemical Society. 125, 15, p. 4652-4661 10 p.

研究成果: ジャーナルへの寄稿記事

Camphor
Hydroxylation
Cytochrome P-450 Enzyme System
Theoretical Models
Reaction intermediates
62 引用 (Scopus)
Epoxidation
Alkenes
Oxidants
Cytochrome P-450 Enzyme System
Density functional theory
34 引用 (Scopus)

Mechanistic proposals for direct benzene hydroxylation over Fe-ZSM-5 zeolite

Yoshizawa, K., Shiota, Y. & Kamachi, T., 10 16 2003, : : Journal of Physical Chemistry B. 107, 41, p. 11404-11410 7 p.

研究成果: ジャーナルへの寄稿記事

Hydroxylation
Benzene
proposals
benzene
Catalytic Domain
25 引用 (Scopus)

Molecular Orbital Interactions in the Nanostar Dendrimer

Tada, T., Nozaki, D., Kondo, M. & Yoshizawa, K., 12 25 2003, : : Journal of Physical Chemistry B. 107, 51, p. 14204-14210 7 p.

研究成果: ジャーナルへの寄稿記事

Dendrimers
dendrimers
Molecular orbitals
molecular orbitals
Perylene
9 引用 (Scopus)

Orbital Interactions between a C 60 Molecule and Cu(111) Surface

Ogawa, A., Tachibana, M., Kondo, M., Yoshizawa, K., Fujimoto, H. & Hoffmann, R., 11 20 2003, : : Journal of Physical Chemistry B. 107, 46, p. 12672-12679 8 p.

研究成果: ジャーナルへの寄稿記事

Adsorption
orbitals
Molecules
Monolayers
rings
31 引用 (Scopus)

Quantum transport effects in nanosized graphite sheets. II. Enhanced transport effects by heteroatoms

Tada, T. & Yoshizawa, K., 8 28 2003, : : Journal of Physical Chemistry B. 107, 34, p. 8789-8793 5 p.

研究成果: ジャーナルへの寄稿記事

Graphite
Molecular orbitals
molecular orbitals
graphite
Atoms
27 引用 (Scopus)

Theoretical Measurements of Conductance in an (AT)12 DNA Molecule

Tada, T., Kondo, M. & Yoshizawa, K., 11 14 2003, : : ChemPhysChem. 4, 11, p. 1256-1260 5 p.

研究成果: ジャーナルへの寄稿記事

deoxyribonucleic acid
Molecules
DNA
molecules
nucleic acids
2002

Density functional theory study on the C–H bond activation of alkane by cytochrome P450

Yoshizawa, K., 11 1 2002, : : International Congress Series. 1233, C, p. 191-195 5 p.

研究成果: ジャーナルへの寄稿記事

Alkanes
Isotopes
Cytochrome P-450 Enzyme System
Hydroxylation
66 引用 (Scopus)

Electron-phonon coupling in negatively charged acene- and phenanthrene-edge-type hydrocarbon crystals

Kato, T., Yoshizawa, K. & Hirao, K., 2 22 2002, : : Journal of Chemical Physics. 116, 8, p. 3420-3429 10 p.

研究成果: ジャーナルへの寄稿記事

phenanthrene
Hydrocarbons
hydrocarbons
Crystals
Electrons
22 引用 (Scopus)

Mechanism for the formaldehyde to formic acid and the formic acid to carbon dioxide conversions mediated by an iron-oxo species

Yumura, T., Amenomori, T., Kagawa, Y. & Yoshizawa, K., 1 31 2002, : : Journal of Physical Chemistry A. 106, 4, p. 621-630 10 p.

研究成果: ジャーナルへの寄稿記事

formic acid
formaldehyde
Carbon Dioxide
Formaldehyde
carbon dioxide
3 引用 (Scopus)

Possible photoinduced spin transitions in bis(phenylmethylenyl)[2.2]paracyclophanes. A spin-orbit coupling study

Kondo, M., Shiota, Y. & Yoshizawa, K., 8 29 2002, : : Journal of Physical Chemistry A. 106, 34, p. 7915-7920 6 p.

研究成果: ジャーナルへの寄稿記事

Excited states
Orbits
orbits
atomic energy levels
Hamiltonians
77 引用 (Scopus)

Quantum transport effects in nanosized graphite sheets

Tada, T. & Yoshizawa, K., 12 16 2002, : : ChemPhysChem. 3, 12, p. 1035-1037 3 p.

研究成果: ジャーナルへの寄稿記事

Graphite
switches
graphite
Switches
Molecular orbitals
28 引用 (Scopus)

Role of diagonal silicon-carbon interaction in the [2 + 2] cycloaddition of silene and acetylene

Yoshizawa, K., Kondo, Y., Kang, S. Y., Naka, A. & Isnikawa, M., 7 22 2002, : : Organometallics. 21, 15, p. 3271-3277 7 p.

研究成果: ジャーナルへの寄稿記事

Acetylene
Cycloaddition
cycloaddition
Silicon
acetylene
15 引用 (Scopus)

Second-order perturbational analysis of the interaction between graphite sheets

Yumura, T. & Yoshizawa, K., 6 1 2002, : : Chemical Physics. 279, 2-3, p. 111-131 21 p.

研究成果: ジャーナルへの寄稿記事

Graphite
graphite
slabs
interlayers
orbitals
29 引用 (Scopus)

Silicon-carbon unsaturated compounds. 65. Thermal and photochemical isomerization of trimethylsiloxy-and bis(trimethylsilyl)-substituted silacyclobut-3-enes

Naka, A., Ikadai, J., Motoike, S., Yoshizawa, K., Kondo, Y., Kang, S. Y. & Ishikawa, M., 5 13 2002, : : Organometallics. 21, 10, p. 2033-2035 3 p.

研究成果: ジャーナルへの寄稿記事

Unsaturated compounds
carbon compounds
Photolysis
Silicon
Isomerization
45 引用 (Scopus)

Small band-gap polymers involving tricyclic nonclassical thiophene as a building block

Tachibana, M., Tanaka, S., Yamashita, Y. & Yoshizawa, K., 4 11 2002, : : Journal of Physical Chemistry B. 106, 14, p. 3549-3556 8 p.

研究成果: ジャーナルへの寄稿記事

Thiophenes
Thiophene
thiophenes
Pyrazines
pyrazines
111 引用 (Scopus)

Sulfur-gold orbital interactions which determine the structure of alkanethiolate/Au(111) self-assembled monolayer systems

Tachibana, M., Yoshizawa, K., Ogawa, A., Fujimoto, H. & Hoffmann, R., 12 12 2002, : : Journal of Physical Chemistry B. 106, 49, p. 12727-12736 10 p.

研究成果: ジャーナルへの寄稿記事

Self assembled monolayers
Sulfur
Gold
Adsorption
sulfur
12 引用 (Scopus)

Superconductivity in acenes

Kato, T., Kondo, M., Yoshizawa, K. & Yamabe, T., 1 28 2002, : : Synthetic Metals. 126, 1, p. 75-80 6 p.

研究成果: ジャーナルへの寄稿記事

Molecular orbitals
Superconductivity
Stretching
superconductivity
Molecular vibrations
74 引用 (Scopus)
Alkanes
Isotopes
isotope effect
Paraffins
alkanes
33 引用 (Scopus)

Theoretical study on the mechanism of catalysis of coenzyme B 12-dependent diol dehydratase

Eda, M., Kamachi, T., Yoshizawa, K. & Toraya, T., 7 1 2002, : : Bulletin of the Chemical Society of Japan. 75, 7, p. 1469-1481 13 p.

研究成果: ジャーナルへの寄稿記事

Propanediol Dehydratase
Catalysis
Ions
Substrates
Hydrogen