If you made any changes in Pure these will be visible here soon.

Research Output 1983 2019

Filter
Article
2000
25 Citations (Scopus)
Hydroxylation
Alkanes
Cytochrome P-450 Enzyme System
Iron
Oxygen
38 Citations (Scopus)

Femtosecond Dynamics of the Methane - Methanol and Benzene - Phenol Conversions by an Iron - Oxo Species

Yoshizawa, K., Shiota, Y., Kagawa, Y. & Yamabe, T., Mar 30 2000, In : Journal of Physical Chemistry A. 104, 12, p. 2552-2561 10 p.

Research output: Contribution to journalArticle

Methane
Phenol
Benzene
phenols
Methanol
59 Citations (Scopus)

Formation of an iron-oxo species upon decomposition of dinitrogen oxide on a model of Fe-ZSM-5 zeolite

Yoshizawa, K., Yumura, T., Shiota, Y. & Yamabe, T., Jan 1 2000, In : Bulletin of the Chemical Society of Japan. 73, 1, p. 29-36 8 p.

Research output: Contribution to journalArticle

Oxides
Iron
Oxygen
Decomposition
Methane
48 Citations (Scopus)

Kinetic isotope effects in a C-H bond dissociation by the iron-oxo species of cytochrome P450

Yoshizawa, K., Kagawa, Y. & Shiota, Y., Dec 1 2000, In : Journal of Physical Chemistry B. 104, 51, p. 12365-12370 6 p.

Research output: Contribution to journalArticle

cytochromes
Isotopes
isotope effect
Cytochrome P-450 Enzyme System
Iron
198 Citations (Scopus)
Methane
Oxides
Transition metals
Methanol
Metals
46 Citations (Scopus)

Reaction pathways for the oxidation of methanol to formaldehyde by an iron-oxo species

Yoshizawa, K. & Kagawa, Y., Oct 19 2000, In : Journal of Physical Chemistry A. 104, 41, p. 9347-9355 9 p.

Research output: Contribution to journalArticle

formaldehyde
Formaldehyde
Methanol
Iron
methyl alcohol
13 Citations (Scopus)

Role of vibronic interactions in the electronic properties of a silicon cluster, (SiH)8

Kato, T., Yoshizawa, K. & Yamabe, T., Aug 1 2000, In : Journal of Chemical Physics. 113, 6, p. 2188-2198 11 p.

Research output: Contribution to journalArticle

Molecular orbitals
Silicon
Electronic properties
molecular orbitals
Molecular vibrations
1 Citation (Scopus)
Charge density waves
Graphite
Dimerization
Electron transitions
Fermi level
21 Citations (Scopus)

Synthesis, structure, and catalytic function of a disulfide-bridged dicopper(I) complex

Ohta, T., Tachiyama, T., Yoshizawa, K. & Yamabe, T., Apr 8 2000, In : Tetrahedron Letters. 41, 15, p. 2581-2585 5 p.

Research output: Contribution to journalArticle

Hydroxylation
Epoxidation
Redox reactions
Sulfhydryl Compounds
Oxidants
81 Citations (Scopus)

Synthesis, structure, and H2O2-dependent catalytic functions of disulfide-bridged dicopper(I) and related thioether-copper(I) and thioether-copper(II) complexes

Ohta, T., Tachiyama, T., Yoshizawa, K., Yamabe, T., Uchida, T. & Kitagawa, T., Sep 18 2000, In : Inorganic Chemistry. 39, 19, p. 4358-4369 12 p.

Research output: Contribution to journalArticle

disulfides
Sulfides
Disulfides
Copper
copper
29 Citations (Scopus)

The electronic and vibrational structures of iron-oxo porphyrin with a methoxide or cysteinate axial ligand

Ohta, T., Matsuura, K., Yoshizawa, K. & Morishima, I., Nov 30 2000, In : Journal of Inorganic Biochemistry. 82, 1-4, p. 141-152 12 p.

Research output: Contribution to journalArticle

Porphyrins
Iron
Ligands
Chloride Peroxidase
Stretching
3 Citations (Scopus)

Theoretical study of the ground and excited states of silicon clusters: Si8Hx

Nakajima, K., Yoshizawa, K. & Yamabe, T., Oct 1 2000, In : Journal of Applied Physics. 88, 7, p. 4340-4346 7 p.

Research output: Contribution to journalArticle

ground state
silicon
oscillator strengths
excitation
forbidden transitions
32 Citations (Scopus)

The role of orbital interactions in determining the interlayer spacing in graphite slabs

Yoshizawa, K., Yumura, T., Yamabe, T. & Bandow, S., Dec 6 2000, In : Journal of the American Chemical Society. 122, 48, p. 11871-11875 5 p.

Research output: Contribution to journalArticle

Graphite
Density functional theory
54 Citations (Scopus)
methane monooxygenase
Hydroxylation
Methane
Catalytic Domain
Iron
14 Citations (Scopus)

Two-step concerted mechanism for the hydrocarbon hydroxylation by cytochrome P450

Yoshizawa, K., Ohta, T., Eda, M. & Yamabe, T., Feb 1 2000, In : Bulletin of the Chemical Society of Japan. 73, 2, p. 401-407 7 p.

Research output: Contribution to journalArticle

Hydroxylation
Porphyrins
Hydrocarbons
Cytochrome P-450 Enzyme System
Carbon
14 Citations (Scopus)

Vibronic coupling and jahn-teller effects in negatively charged corannulene

Yamabe, T., Yahara, K., Kato, T. & Yoshizawa, K., Jan 27 2000, In : Journal of Physical Chemistry A. 104, 3, p. 589-595 7 p.

Research output: Contribution to journalArticle

Jahn-Teller effect
Anions
electronics
anions
Superconductivity
3 Citations (Scopus)

Vibronic interactions in {6} and {18}hetero(A,B)annulenes

Tachibana, M. & Yoshizawa, K., Oct 15 2000, In : Chemical Physics. 260, 3, p. 303-315 13 p.

Research output: Contribution to journalArticle

Jahn-Teller effect
Molecular orbitals
vibration mode
molecular orbitals
electronics
1999
23 Citations (Scopus)

Ab initio study on interaction and stability of lithium-doped amorphous carbons

Ago, H., Kato, M., Yahara, K., Yoshizawa, K., Tanaka, K. & Yamabe, T., Apr 1 1999, In : Journal of the Electrochemical Society. 146, 4, p. 1262-1269 8 p.

Research output: Contribution to journalArticle

Amorphous carbon
Molecular orbitals
Lithium
Carbon
lithium
7 Citations (Scopus)

A second-order effect causing the layer structure of arsenic

Yoshizawa, K., Yumura, T. & Yamabe, T., Jun 15 1999, In : Journal of Chemical Physics. 110, 23, p. 11534-11541 8 p.

Research output: Contribution to journalArticle

Arsenic
arsenic
Fermi level
Germanium
Jahn-Teller effect
39 Citations (Scopus)

Direct participation of potassium ion in the catalysis of Coenzyme B12-dependent diol dehydratase

Toraya, T., Yoshizawa, K., Eda, M. & Yamabe, T., 1999, In : Journal of Biochemistry. 126, 4, p. 650-654 5 p.

Research output: Contribution to journalArticle

Propanediol Dehydratase
Catalysis
Hydroxyl Radical
Potassium
Ions
201 Citations (Scopus)
Potential energy surfaces
Methane
Methanol
methane
Iron
36 Citations (Scopus)

Inversion of methane on transition-metal complexes: A possible mechanism for inversion of stereochemistry

Yoshizawa, K., Suzuki, A. & Yamabe, T., Jun 9 1999, In : Journal of the American Chemical Society. 121, 22, p. 5266-5273 8 p.

Research output: Contribution to journalArticle

Stereochemistry
Coordination Complexes
Methane
Metal complexes
Transition metals
36 Citations (Scopus)

Jahn-Teller effects in the coronene anions and cations

Kato, T., Yoshizawa, K. & Yamabe, T., Dec 1 1999, In : Journal of Chemical Physics. 110, 1, p. 249-255 7 p.

Research output: Contribution to journalArticle

Jahn-Teller effect
Anions
Cations
Stretching
anions
36 Citations (Scopus)

Lithium ion migration pathways in LiTi2(PO4)3 and related materials

Nuspl, G., Takeuchi, T., Weiß, A., Kageyama, H., Yoshizawa, K. & Yamabe, T., Nov 15 1999, In : Journal of Applied Physics. 86, 10, p. 5484-5491 8 p.

Research output: Contribution to journalArticle

lithium
molecular dynamics
ions
solid electrolytes
potential energy
22 Citations (Scopus)

Nickel-Catalyzed Reactions of Benzo[1,2:4,5]bis(1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene) with Alkynes and Ketones

Naka, A., Lee, K. K., Yoshizawa, K., Yamabe, T. & Ishikawa, M., Oct 25 1999, In : Organometallics. 18, 22, p. 4524-4529 6 p.

Research output: Contribution to journalArticle

Alkynes
alkynes
Nickel
Ketones
ketones
8 Citations (Scopus)

Orbital interactions and solvent effects determining the stability of condensed cyclopentadienides in solution

Yoshizawa, K., Yahara, K., Taniguchi, A., Yamabe, T., Kinoshita, T. & Takeuchi, K., Apr 16 1999, In : Journal of Organic Chemistry. 64, 8, p. 2821-2829 9 p.

Research output: Contribution to journalArticle

Ionization potential
Hardness
Isomers
Electrons
Oxidation
10 Citations (Scopus)

Palladium- and platinum-catalyzed reactions of benzo[1,2:4,5]bis(1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene) with alkenes

Naka, A., Koo Lee, K., Yoshizawa, K., Yamabe, T. & Ishikawa, M., Sep 15 1999, In : Journal of Organometallic Chemistry. 587, 1, p. 1-8 8 p.

Research output: Contribution to journalArticle

Styrene
Palladium
Alkenes
Platinum
Isomers
86 Citations (Scopus)

Reaction pathway for the direct benzene hydroxylation by iron-oxo species

Yoshizawa, K., Shiota, Y. & Yamabe, T., Jan 13 1999, In : Journal of the American Chemical Society. 121, 1, p. 147-153 7 p.

Research output: Contribution to journalArticle

Hydroxylation
Benzene
Iron
Potential energy surfaces
Methane
8 Citations (Scopus)

The B(1u) and B(2u) vibrational modes causing a D(6h) to D(3h) transition in benzene and in [18]- and [30]annulenes

Yoshizawa, K., Tachibana, M. & Yamabe, T., Apr 1999, In : Bulletin of the Chemical Society of Japan. 72, 4, p. 697-700 4 p.

Research output: Contribution to journalArticle

Benzene
Carbon
Polyenes
10 Citations (Scopus)

Thermal Addition of Disilacyclobutenes and Acetylene: A Theoretical Study on Diels-Alder Type Reactions

Yoshizawa, K., Kang, S. Y., Yamabe, T., Naka, A. & Ishikawa, M., Oct 25 1999, In : Organometallics. 18, 22, p. 4637-4645 9 p.

Research output: Contribution to journalArticle

Acetylene
acetylene
rings
butadiene
Addition reactions
7 Citations (Scopus)

Vibronic coupling and Jahn-Teller effects in negatively charged [30]annulene

Kato, T., Yoshizawa, K. & Yamabe, T., Sep 1 1999, In : Chemical Physics. 247, 3, p. 375-386 12 p.

Research output: Contribution to journalArticle

Jahn-Teller effect
Benzene
vibration mode
benzene
Vibrational spectra
5 Citations (Scopus)

Vibronic interactions in the C36 tri- and tetra-anions

Yoshizawa, K., Tachibana, M. & Yamabe, T., Dec 8 1999, In : Journal of Chemical Physics. 111, 22, p. 10088-10092 5 p.

Research output: Contribution to journalArticle

Anions
anions
Molecular orbitals
Jahn-Teller effect
molecular orbitals
1998
9 Citations (Scopus)

Ab Initio CASSCF Study on Doublet and Quartet States of l,3,5-Tris(methylene)benzene and 1,3,5-Benzenetriamine Trication

Ito, A., Taniguchi, A., Yoshizawa, K., Tanaka, K. & Yamabe, T., Jan 1 1998, In : Bulletin of the Chemical Society of Japan. 71, 2, p. 337-343 7 p.

Research output: Contribution to journalArticle

Jahn-Teller effect
Benzene
Stars
Contamination
Topology
106 Citations (Scopus)

Abstraction of the hydrogen atom of methane by iron-oxo species: The concerted reaction path is energetically more favorable

Yoshizawa, K., Shiota, Y. & Yamabe, T., Jun 22 1998, In : Organometallics. 17, 13, p. 2825-2831 7 p.

Research output: Contribution to journalArticle

Alkanes
Methane
alkanes
Hydrogen
hydrogen atoms
42 Citations (Scopus)

Analysis of photoinduced magnetization in a (Co, Fe) Prussian blue model

Yoshizawa, K., Mohri, F., Nuspl, G. & Yamabe, T., Jul 9 1998, In : Journal of Physical Chemistry B. 102, 28, p. 5432-5437 6 p.

Research output: Contribution to journalArticle

Magnetization
Ions
magnetization
Ground state
electron transfer
69 Citations (Scopus)

Bandgap oscillation in polyphenanthrenes

Yoshizawa, K., Yahara, K., Tanaka, K. & Yamabe, T., Jan 15 1998, In : Journal of Physical Chemistry B. 102, 3, p. 498-506 9 p.

Research output: Contribution to journalArticle

phenanthrene
Ladders
ladders
Electronic structure
Polymers
12 Citations (Scopus)

Electron-phonon coupling in the one-dimensional crystals of negatively charged [18]annulene

Yoshizawa, K., Kato, T. & Yamabe, T., Dec 1 1998, In : Journal of Chemical Physics. 109, 19, p. 8514-8520 7 p.

Research output: Contribution to journalArticle

Superconductivity
methylidyne
Jahn-Teller effect
Crystals
Electrons
7 Citations (Scopus)

Hydrocarbon Anions with High Stability. Part 2.1} Structure and Stability of Cyclopentadienide Ions with Condensed Aromatic Rings

Kinoshita, T., Fujita, M., Kaneko, H., Takeuchi, K., Yoshizawa, K. & Yamabe, T., Jan 1 1998, In : Bulletin of the Chemical Society of Japan. 71, 5, p. 1145-1149 5 p.

Research output: Contribution to journalArticle

Hydrocarbons
Anions
Solvation
Ions
Gases
10 Citations (Scopus)

Lithium Diffusion in LixCoO2 Electrode Materials

Nuspl, G., Nagaoka, M., Yoshizawa, K., Mohri, F. & Yamabe, T., Jan 1 1998, In : Bulletin of the Chemical Society of Japan. 71, 9, p. 2259-2265 7 p.

Research output: Contribution to journalArticle

Lithium
Electrodes
Ions
Molecular mechanics
Potential energy
45 Citations (Scopus)

Methane Hydroxylation on a Diiron Model of Soluble Methane Monooxygenase

Yoshizawa, K., Ohta, T. & Yamabe, T., Jan 1 1998, In : Bulletin of the Chemical Society of Japan. 71, 8, p. 1899-1909 11 p.

Research output: Contribution to journalArticle

methane monooxygenase
Hydroxylation
Methane
Methanol
Iron
153 Citations (Scopus)
Methane
Methanol
Theoretical Models
Activation energy
Potential energy surfaces
methane monooxygenase
Methane
Methanol
Hydroxylation
Chemical activation
7 Citations (Scopus)

Second-Order Perturbational Effect on the Interlayer Interactions in Graphite and Graphite Intercalation Compounds

Yoshizawa, K., Kato, T. & Yamabe, T., Jan 1 1998, In : Bulletin of the Chemical Society of Japan. 71, 9, p. 2087-2095 9 p.

Research output: Contribution to journalArticle

Intercalation compounds
Graphite
Fermi level
23 Citations (Scopus)

Synthesis and platinum- and palladium-catalyzed reactions of benzo[1,2:4,5]bis(1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene)

Naka, A., Yoshizawa, K., Kang, S., Yamabe, T. & Ishikawa, M., Dec 21 1998, In : Organometallics. 17, 26, p. 5830-5835 6 p.

Research output: Contribution to journalArticle

Acetylene
Palladium
Platinum
adducts
palladium
32 Citations (Scopus)

Vibronic coupling and Jahn-Teller effect in negatively charged benzene and [18]annulene

Yoshizawa, K., Kato, T. & Yamabe, T., May 8 1998, In : Journal of Chemical Physics. 108, 18, p. 7637-7644 8 p.

Research output: Contribution to journalArticle

Jahn-Teller effect
Benzene
benzene
Stretching
vibration mode
15 Citations (Scopus)

Vibronic interactions in silicon polyhedra of the Si46 clathrate compound

Yoshizawa, K., Kato, T., Tachibana, M. & Yamabe, T., Dec 3 1998, In : Journal of Physical Chemistry A. 102, 49, p. 10113-10119 7 p.

Research output: Contribution to journalArticle

Jahn-Teller effect
clathrates
Silicon
polyhedrons
Superconductivity
1997
3 Citations (Scopus)

Ab initio MO study of m-phenylenediamine and 2,4-diamino-1,3,5-triazine dication diradicals

Ito, A., Miyajima, H., Yoshizawa, K., Tanaka, K. & Yamabe, T., Mar 15 1997, In : Synthetic Metals. 85, 1-3, p. 1777-1778 2 p.

Research output: Contribution to journalArticle

Triazines
Aniline
Electronic structure
Cations
Polymers
15 Citations (Scopus)

Cleavage of C-H bond of methane on intermediate Q of methane monooxygenase

Yoshizawa, K., Ohta, T., Shiota, Y. & Yamabe, T., Jan 1 1997, In : Chemistry Letters. 12, p. 1213-1214 2 p.

Research output: Contribution to journalArticle

methane monooxygenase
Methane
Diamond
Chemical activation
Atoms
24 Citations (Scopus)

Density functional study on possible peroxo form of non-heme diiron enzyme model

Yoshizawa, K., Yokomichi, Y., Shiota, Y., Ohta, T. & Yamabe, T., Jan 1 1997, In : Chemistry Letters. 7, p. 587-588 2 p.

Research output: Contribution to journalArticle

methane monooxygenase
Oxygen
Enzymes
Iron
81 Citations (Scopus)

Dioxygen cleavage and methane activation on diiron enzyme models: A theoretical study

Yoshizawa, K., Ohta, T., Yamabe, T. & Hoffmann, R., Dec 17 1997, In : Journal of the American Chemical Society. 119, 50, p. 12311-12321 11 p.

Research output: Contribution to journalArticle

methane monooxygenase
Methane
Theoretical Models
Carbon
Enzymes