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

Research Output 1983 2019

1999
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
1 Citation (Scopus)

Jahn-Teller effect and possible superconductivity in [18]annulene

Kato, T., Yoshizawa, K. & Yamabe, T., May 1999, In : Synthetic Metals. 101, 1, p. 583-584 2 p.

Research output: Contribution to journalConference article

Jahn-Teller effect
Superconductivity
superconductivity
methylidyne
Crystals
39 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
70 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
46 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
155 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
61 Citations (Scopus)
methane monooxygenase
Hydroxylation
Alkanes
Methane
Catalytic Domain
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
82 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
33 Citations (Scopus)

Electronic structure of TDAE-C60 complex

Hino, S., Umishita, K., Iwasaki, K., Tanaka, K., Sato, T., Yamabe, T., Yoshizawa, K. & Okahara, K., Jun 12 1997, In : Journal of Physical Chemistry A. 101, 24, p. 4346-4350 5 p.

Research output: Contribution to journalArticle

Electronic structure
electronic structure
Charge density waves
X rays
Orbital calculations
19 Citations (Scopus)

Ferromagnetic Interaction between Aminium Radical Centers through m-Phenylene and m-1,3,5-Triazinediyl

Ito, A., Miyajima, H., Yoshizawa, K., Tanaka, K. & Yamabe, T., Jan 1 1997, In : Journal of Organic Chemistry. 62, 1, p. 38-43 6 p.

Research output: Contribution to journalArticle

Triazines
Electronic structure
Cations
Polymers
Molecules
1 Citation (Scopus)

High-spin state instability in nitroxide triradical coupled through m-phenylene

Yoshizawa, K., Kuga, T., Hatanaka, M., Tanaka, K. & Yamabe, T., Mar 15 1997, In : Synthetic Metals. 85, 1-3, p. 1765-1766 2 p.

Research output: Contribution to journalArticle

Molecular orbitals
Electronic structure
molecular orbitals
electronic structure
perturbation
132 Citations (Scopus)

Lithium intercalation in TiO2 modifications

Nuspl, G., Yoshizawa, K. & Yamabe, T., Jan 1 1997, In : Journal of Materials Chemistry. 7, 12, p. 2529-2536 8 p.

Research output: Contribution to journalArticle

Intercalation
Lithium
Titanium dioxide
Orbital calculations
Polymorphism
24 Citations (Scopus)

Novel aspects of the [1,3] sigmatropic silyl shift in allylsilane

Yamabe, T., Nakamura, K., Shiota, Y., Yoshizawa, K., Kawauchi, S. & Ishikawa, M., Jan 29 1997, In : Journal of the American Chemical Society. 119, 4, p. 807-815 9 p.

Research output: Contribution to journalArticle

Silicon
Torsional stress
Orbital calculations
Molecular orbitals
Butenes
6 Citations (Scopus)
Magnetic couplings
Molecular orbitals
orbitals
Spin polarization
molecular orbitals
1 Citation (Scopus)

Possible D6h structures in neutral and negatively-charged cyclic polyenes

Yoshizawa, K., Kato, T. & Yamabe, T., Feb 28 1997, In : Synthetic Metals. 86, 1-3, p. 2397-2398 2 p.

Research output: Contribution to journalArticle

Polyenes
Electronic structure
electronic structure
perturbation
61 Citations (Scopus)

Possible intermediates for the conversion of methane to methanol on dinuclear iron centers of methane monooxygenase models

Yoshizawa, K., Yamabe, T. & Hoffmann, R., Dec 1 1997, In : New Journal of Chemistry. 21, 2, p. 151-161 11 p.

Research output: Contribution to journalArticle

methane monooxygenase
Methane
Methanol
Iron
Peroxides
7 Citations (Scopus)

Possible nitrogen fixation by disilabutadiene

Yoshizawa, K., Shiota, Y., Kang, S. & Yamabe, T., Nov 11 1997, In : Organometallics. 16, 23, p. 5058-5063 6 p.

Research output: Contribution to journalArticle

Nitrogen fixation
nitrogenation
butadiene
Diels-Alder reactions
Activation energy
111 Citations (Scopus)

Reaction paths for the conversion of methane to methanol catalyzed by FeO+

Yoshizawa, K., Shiota, Y. & Yamabe, T., Jan 1 1997, In : Chemistry - A European Journal. 3, 7, p. 1160-1169 10 p.

Research output: Contribution to journalArticle

Methane
Methanol
Hydrogen
Potential energy surfaces
Molecular orbitals
7 Citations (Scopus)

Spin crossover in a one-dimensional iron chain

Yoshizawa, K., Miyajima, H. & Yamabe, T., May 29 1997, In : Journal of Physical Chemistry B. 101, 22, p. 4383-4389 7 p.

Research output: Contribution to journalArticle

crossovers
Iron
Electrons
iron
Triazoles
10 Citations (Scopus)

Structure and properties of deeply Li-doped Polyacenic Semiconductor (PAS)

Yamabe, T., Tanaka, K., Ago, H., Yoshizawa, K. & Yata, S., Feb 28 1997, In : Synthetic Metals. 86, 1-3, p. 2411-2414 4 p.

Research output: Contribution to journalArticle

Amorphous carbon
Semiconductor materials
lithium batteries
carbon
Doping (additives)
25 Citations (Scopus)

Theoretical study of lithium-doped polycyclic aromatic hydrocarbons

Ago, H., Nagata, K., Yoshizawa, K., Tanaka, K. & Yamabe, T., Aug 29 1997, In : Bulletin of the Chemical Society of Japan. 70, 7, p. 1717-1726 10 p.

Research output: Contribution to journalArticle

Polycyclic Aromatic Hydrocarbons
Lithium
Carbon
Atoms
Amorphous carbon
1996
49 Citations (Scopus)

Dioxygen Binding to Dinuclear Iron Centers on Methane Monooxygenase Models

Yoshizawa, K. & Hoffmann, R., Dec 1 1996, In : Inorganic Chemistry. 35, 9, p. 2409-2410 2 p.

Research output: Contribution to journalArticle

methane monooxygenase
methane
Iron
Oxygen
iron
23 Citations (Scopus)

Electron correlation effects and possible D6h structures in large cyclic polyenes

Yoshizawa, K., Kato, T. & Yamabe, T., Apr 4 1996, In : Journal of physical chemistry. 100, 14, p. 5697-5701 5 p.

Research output: Contribution to journalArticle

Polyenes
Electron correlations
alternations
Bond length
subgroups
28 Citations (Scopus)

Electronic properties of polymers based on thienothiadiazole and thiophene

Bakhshi, A. K., Ago, H., Yoshizawa, K., Tanaka, K. & Yamabe, T., Jan 1 1996, In : Journal of Chemical Physics. 104, 14, p. 5528-5538 11 p.

Research output: Contribution to journalArticle

Thiophenes
thiophenes
oligomers
Oligomers
Electronic properties
25 Citations (Scopus)

Interlayer interactions in two-dimensional systems: Second-order effects causing ABAB stacking of layers in graphite

Yoshizawa, K., Kato, T. & Yamabe, T., Aug 1 1996, In : Journal of Chemical Physics. 105, 5, p. 2099-2105 7 p.

Research output: Contribution to journalArticle

Graphite
interlayers
graphite
Van der Waals forces
interactions
11 Citations (Scopus)

Magnetic Properties of 1,3,5-Tris[bis(p-methoxyphenyl)ainino]benzene Cation Radicals

Yoshizawa, K., Hatanaka, M., Ago, H., Tanaka, K. & Yamabe, T., Jan 1 1996, In : Bulletin of the Chemical Society of Japan. 69, 5, p. 1417-1422 6 p.

Research output: Contribution to journalArticle

Benzene
Cations
Magnetic properties
Ground state
Paramagnetic resonance
14 Citations (Scopus)

Through-Bond and Through-Space Interactions of Organic Radicals Coupled by m-Phenylene

Yoshizawa, K., Kuga, T., Sato, T., Hatanaka, M., Tanaka, K. & Yamabe, T., Dec 1996, In : Bulletin of the Chemical Society of Japan. 69, 12, p. 3443-3450 8 p.

Research output: Contribution to journalArticle

Conformations
Molecular orbitals
Benzene
Magnetic properties
Polymers