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Research Output 1983 2019

2002
33 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Propanediol Dehydratase
Catalysis
Ions
Substrates
Hydrogen
2003
62 Citations (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., Sep 15 2003, In : Organometallics. 22, 19, p. 3933-3943 11 p.

Research output: Contribution to journalArticle

Propane
Alkanes
butanes
Chain length
propane
29 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

methane monooxygenase
Hydroxylation
Methane
Methanol
Ligands
87 Citations (Scopus)
Methane
Methanol
Orbits
methane
methyl alcohol
25 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Adamantane
Regioselectivity
Hydroxylation
Atoms
Hydrogen
17 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

crossovers
Orbits
trapping
orbits
184 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Camphor
Hydroxylation
Cytochrome P-450 Enzyme System
Theoretical Models
Reaction intermediates
65 Citations (Scopus)
Epoxidation
Alkenes
Oxidants
Cytochrome P-450 Enzyme System
Density functional theory
35 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Hydroxylation
Benzene
proposals
benzene
Phenol
25 Citations (Scopus)

Molecular Orbital Interactions in the Nanostar Dendrimer

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

Research output: Contribution to journalArticle

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

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

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

Research output: Contribution to journalArticle

Adsorption
orbitals
Molecules
Monolayers
rings
31 Citations (Scopus)
Graphite
Molecular orbitals
molecular orbitals
graphite
Atoms
28 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

deoxyribonucleic acid
Molecules
DNA
molecules
nucleic acids
2004
50 Citations (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., Mar 1 2004, In : Chemical Physics Letters. 386, 1-3, p. 38-43 6 p.

Research output: Contribution to journalArticle

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

A vibrational analysis on possible peroxo forms of soluble methane monooxygenase

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

Research output: Contribution to journalArticle

methane monooxygenase
Stretching
Discrete Fourier transforms
Isotopes
Oxygen
39 Citations (Scopus)
Propanediol Dehydratase
Coenzymes
Protonation
Histidine
Amino acids
49 Citations (Scopus)
Green's function
Green's functions
wire
Wire
formalism
175 Citations (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., Nov 3 2004, In : Journal of the American Chemical Society. 126, 43, p. 13908-13909 2 p.

Research output: Contribution to journalArticle

Living polymerization
Free radical polymerization
Polymerization
Monomers
Polydispersity
36 Citations (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., Mar 31 2004, In : Journal of the American Chemical Society. 126, 12, p. 3672-3673 2 p.

Research output: Contribution to journalArticle

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

Molecular orbital engineering of single-molecular light emission

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

Research output: Contribution to journalArticle

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

Oscillation of conductance in molecular junctions of carbon ladder compounds

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

Research output: Contribution to journalArticle

Ladders
Benzene
Carbon
Wire
Polyacetylenes
8 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Phenylalanine Hydroxylase
phenylalanine
Iron
tyrosine
Tyrosine
22 Citations (Scopus)

Reverse exponential decay of electrical transmission in nanosized graphite sheets

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

Research output: Contribution to journalArticle

Graphite
graphite
decay
Gold
gold
21 Citations (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., Aug 30 2004, In : Organometallics. 23, 18, p. 4277-4287 11 p.

Research output: Contribution to journalArticle

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

Theoretical study of thermal isomerization of silacyclobutene to cyclopropene

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

Research output: Contribution to journalArticle

Isomerization
isomerization
shift
tert-Butyl Alcohol
cyclopropane
40 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Fullerenes
Nanotubes
Carbon Nanotubes
hemispheres
fullerenes
65 Citations (Scopus)
Molecular orbitals
molecular orbitals
wire
Wire
Peptide Elongation Factor G
2005
61 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Fermi level
switches
Switches
Green's function
Gold
67 Citations (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., Jun 13 2005, In : Inorganic Chemistry. 44, 12, p. 4226-4236 11 p.

Research output: Contribution to journalArticle

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

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

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

Research output: Contribution to journalArticle

Electronic structure
Energy gap
electronic structure
orbitals
Electric conductance
46 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

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

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

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

Research output: Contribution to journalArticle

Phenol
Benzene
phenols
benzene
Atoms
43 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

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

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

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

Research output: Contribution to journalArticle

Gold
Copper
gold
copper
Molecular orbitals
11 Citations (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., Dec 1 2005, In : Bulletin of the Chemical Society of Japan. 78, 12, p. 2152-2158 7 p.

Research output: Contribution to journalArticle

Nitriles
Ruthenium
Ligands
Charge distribution
Chemical shift
46 Citations (Scopus)

Water-assisted oxo mechanism for heme metabolism

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

Research output: Contribution to journalArticle

Heme
Metabolism
Porphyrins
Heme Oxygenase (Decyclizing)
Water
2006
105 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

dopamine
Mixed Function Oxygenases
Dopamine
Hydroxylation
Atoms
99 Citations (Scopus)
methane monooxygenase
Methane
Discrete Fourier transforms
Methanol
Copper
4 Citations (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., Nov 7 2006, In : Bulletin of the Chemical Society of Japan. 79, 1, p. 53-58 6 p.

Research output: Contribution to journalArticle

Discrete Fourier transforms
Ground state
Chemical activation
Ligands
Molecular orbitals
33 Citations (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., Apr 1 2006, In : Journal of Inorganic Biochemistry. 100, 4, p. 751-754 4 p.

Research output: Contribution to journalArticle

Hydroxylation
Alkanes
Porphyrins
Cations
Ligands
88 Citations (Scopus)

Nonradical mechanism for methane hydroxylation by iron-oxo complexes

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

Research output: Contribution to journalArticle

Hydroxylation
Methane
Iron
Metals
methane monooxygenase
30 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Hydroxylation
Phenol
Benzene
phenols
benzene
13 Citations (Scopus)

Quantum-size effects in capped and uncapped carbon nanotubes

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

Research output: Contribution to journalReview article

Carbon Nanotubes
Nanotubes
Polyenes
Fullerenes
Discrete Fourier transforms
36 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Porphyrins
porphyrins
switches
Switches
Deprotonation
2007
31 Citations (Scopus)
Propanediol Dehydratase
Coenzymes
Propylene Glycols
Catalysis
Hydrogen
3 Citations (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., Dec 1 2007, In : Bulletin of the Chemical Society of Japan. 80, 12, p. 2323-2328 6 p.

Research output: Contribution to journalArticle

Density functional theory
Chemical activation
Bond length
Electronic properties
Structural properties
53 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Intramolecular Transferases
Coenzymes
Discrete Fourier transforms
Atoms
corrin
50 Citations (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., Jun 29 2007, In : Angewandte Chemie - International Edition. 46, 13, p. 2291-2294 4 p.

Research output: Contribution to journalArticle

Oxygenation
Oxidants
Iron
Substrates
Amines
69 Citations (Scopus)

Photoswitching of conductivity through a diarylperfluorocyclopentene nanowire

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

Research output: Contribution to journalArticle

Molecular electronics
molecular electronics
Molecular orbitals
Green's function
Spatial distribution