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Research Output 1983 2019

2005
9 Citations (Scopus)
energy of formation
Benzene
benzene
Electrodes
electrodes
32 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
42 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
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
174 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)

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

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

Research output: Contribution to journalArticle

Molecular orbitals
molecular orbitals
wire
Wire
Peptide Elongation Factor G
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
28 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
62 Citations (Scopus)
Epoxidation
Alkenes
Oxidants
Cytochrome P-450 Enzyme System
Density functional theory
34 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
Catalytic Domain
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)

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

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

Research output: Contribution to journalArticle

Graphite
Molecular orbitals
molecular orbitals
graphite
Atoms
27 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
2002

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

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

Research output: Contribution to journalArticle

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

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

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

Research output: Contribution to journalArticle

phenanthrene
Hydrocarbons
hydrocarbons
Crystals
Electrons
22 Citations (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., Jan 31 2002, In : Journal of Physical Chemistry A. 106, 4, p. 621-630 10 p.

Research output: Contribution to journalArticle

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

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

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

Research output: Contribution to journalArticle

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

Quantum transport effects in nanosized graphite sheets

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

Research output: Contribution to journalArticle

Graphite
switches
graphite
Switches
Molecular orbitals
28 Citations (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., Jul 22 2002, In : Organometallics. 21, 15, p. 3271-3277 7 p.

Research output: Contribution to journalArticle

Acetylene
Cycloaddition
cycloaddition
Silicon
acetylene
15 Citations (Scopus)

Second-order perturbational analysis of the interaction between graphite sheets

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

Research output: Contribution to journalArticle

Graphite
graphite
slabs
interlayers
orbitals
29 Citations (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., May 13 2002, In : Organometallics. 21, 10, p. 2033-2035 3 p.

Research output: Contribution to journalArticle

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

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

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

Research output: Contribution to journalArticle

Thiophenes
Thiophene
thiophenes
Pyrazines
pyrazines
111 Citations (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., Dec 12 2002, In : Journal of Physical Chemistry B. 106, 49, p. 12727-12736 10 p.

Research output: Contribution to journalArticle

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

Superconductivity in acenes

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

Research output: Contribution to journalArticle

Molecular orbitals
Superconductivity
Stretching
superconductivity
Molecular vibrations
74 Citations (Scopus)
Alkanes
Isotopes
isotope effect
Paraffins
alkanes
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
2001

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

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

Research output: Contribution to journalArticle

Electron-phonon interactions
electron phonon interactions
Magnesium
magnesium
Molecular vibrations
50 Citations (Scopus)

A theoretical study of alcohol oxidation by ferrate

Ohta, T., Kamachi, T., Shiota, Y. & Yoshizawa, K., Jun 15 2001, In : Journal of Organic Chemistry. 66, 12, p. 4122-4131 10 p.

Research output: Contribution to journalArticle

Methanol
Alcohols
Oxidation
Formaldehyde
Organometallics
82 Citations (Scopus)

A theoretical study of the dynamic behavior of alkane hydroxylation by a compound I model of cytochrome P450

Yoshizawa, K., Kamachi, T. & Shiota, Y., Oct 10 2001, In : Journal of the American Chemical Society. 123, 40, p. 9806-9816 11 p.

Research output: Contribution to journalArticle

Hydroxylation
Alkanes
Kinetic energy
Paraffins
Cytochrome P-450 Enzyme System