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Research Output 1983 2019

2011
41 Citations (Scopus)
synthesis
dissociation
Hydrogenation
hydrogenation
Atoms
9 Citations (Scopus)

Theoretical study of oxidation of cyclohexane diol to adipic anhydride by [RuIV(O)(tpa)(H2O)]2+ complex (tpa = Tris(2-pyridylmethyl)amine)

Shiota, Y., Herrera, J. M., Juhász, G., Abe, T., Ohzu, S., Ishizuka, T., Kojima, T. & Yoshizawa, K., Jul 4 2011, In : Inorganic Chemistry. 50, 13, p. 6200-6209 10 p.

Research output: Contribution to journalArticle

Anhydrides
anhydrides
cyclohexane
Hydrogen
amines
68 Citations (Scopus)
Hydrogenation
hydrogenation
selectivity
dissociation
Decomposition
6 Citations (Scopus)

Theoretical study on the formation of silacyclopropene from acylsilane and acetylene via silene-to-silylene rearrangement

Tanaka, H., Kondo, Y., Shiota, Y., Naka, A., Ishikawa, M. & Yoshizawa, K., May 17 2011, In : Organometallics. 30, 11, p. 3160-3167 8 p.

Research output: Contribution to journalArticle

Acetylene
acetylene
Cycloaddition
cycloaddition
Silanes
2010
51 Citations (Scopus)

A low-spin ruthenium(IV)-oxo complex: Does the spin state have an impact on the reactivity?

Kojima, T., Hirai, Y., Ishizuka, T., Shiota, Y., Yoshizawa, K., Ikemura, K., Ogura, T. & Fukuzumi, S., Nov 2 2010, In : Angewandte Chemie - International Edition. 49, 45, p. 8449-8453 5 p.

Research output: Contribution to journalArticle

Ruthenium
Bearings (structural)
Catalytic oxidation
Organic compounds
Protons
5 Citations (Scopus)

Mixed-metal complex [Fe(bipe)(Au(CN)2)2·MeOH] with gold clusters: A novel two-dimensional polyrotaxane net clipped by aurophilic interaction

Xu, H., Juhász, G., Yoshizawa, K., Takahashi, M., Kanegawa, S. & Sato, O., Dec 1 2010, In : CrystEngComm. 12, 12, p. 4031-4034 4 p.

Research output: Contribution to journalArticle

Coordination Complexes
Metal complexes
coordination polymers
Gold
Polymers
26 Citations (Scopus)
Polycyclic Aromatic Hydrocarbons
polycyclic aromatic hydrocarbons
Polycyclic aromatic hydrocarbons
orbitals
Electron transport properties
10 Citations (Scopus)

Synthesis and characterization of ruthenium(II)-pyridylamine complexes with catechol pendants as metal binding sites

Kojima, T., Hirasa, N., Noguchi, D., Ishizuka, T., Miyazaki, S., Shiota, Y., Yoshizawa, K. & Fukuzumi, S., Apr 19 2010, In : Inorganic chemistry. 49, 8, p. 3737-3745 9 p.

Research output: Contribution to journalArticle

Ruthenium
ruthenium
Metals
Binding Sites
synthesis
24 Citations (Scopus)

Theoretical analysis of the diradical nature of adenosylcobalamin cofactor-tyrosine complex in B12-dependent mutases: Inspiring PCET-driven enzymatic catalysis

Kozlowski, P. M., Kamachi, T., Kumar, M., Nakayama, T. & Yoshizawa, K., May 6 2010, In : Journal of Physical Chemistry B. 114, 17, p. 5928-5939 12 p.

Research output: Contribution to journalArticle

Intramolecular Transferases
methylaspartate mutase
tyrosine
Methylmalonyl-CoA Mutase
Catalysis
39 Citations (Scopus)

Theoretical study of the mechanism of valence tautomerism in cobalt complexes

Sato, D., Shiota, Y., Juhász, G. & Yoshizawa, K., Dec 16 2010, In : Journal of Physical Chemistry A. 114, 49, p. 12928-12935 8 p.

Research output: Contribution to journalArticle

Cobalt
Potential energy surfaces
cobalt
valence
Energy gap
28 Citations (Scopus)
crossovers
Total quality management
Potential energy surfaces
atomic energy levels
total quality management
10 Citations (Scopus)

Theoretical study on activation and protonation of dinitrogen on Cubane-Type MIr3S4 Clusters (M = V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, and W)

Tanaka, H., Ohsako, F., Seino, H., Mizobe, Y. & Yoshizawa, K., Mar 1 2010, In : Inorganic Chemistry. 49, 5, p. 2464-2470 7 p.

Research output: Contribution to journalArticle

cubane
Protonation
Chemical activation
activation
Density functional theory
2009
34 Citations (Scopus)

Bistability of magnetization without spin-transition in a high-spin cobalt(II) complex due to angular momentum quenching

Juhász, G., Matsuda, R., Kanegawa, S., Inoue, K., Sato, O. & Yoshizawa, K., Apr 8 2009, In : Journal of the American Chemical Society. 131, 13, p. 4560-4561 2 p.

Research output: Contribution to journalArticle

Angular momentum
Cobalt
Quenching
Magnetization
Magnetic susceptibility
71 Citations (Scopus)

Comparison of the reactivity of bis(μ-oxo)CuIICu III and CuIIICuIII species to methane

Shiota, Y. & Yoshizawa, K., Feb 2 2009, In : Inorganic Chemistry. 48, 3, p. 838-845 8 p.

Research output: Contribution to journalArticle

Methane
methane
reactivity
methane monooxygenase
Copper
17 Citations (Scopus)

DFT study on N2 activation by a hydride-bridged diniobium complex. N≡N Bond cleavage accompanied by H2 evolution

Tanaka, H., Shiota, Y., Matsuo, T., Kawaguchi, H. & Yoshizawa, K., Apr 20 2009, In : Inorganic chemistry. 48, 8, p. 3875-3881 7 p.

Research output: Contribution to journalArticle

Hydrides
hydrides
Density functional theory
cleavage
Chemical activation
74 Citations (Scopus)
Aromatization
Metals
Ligands
Decomposition
Thermodynamics
42 Citations (Scopus)
Bearings (structural)
Crystallography
Palladium
Titanium
Platinum
43 Citations (Scopus)

Orbital control of the conductance photoswitching in diarylethene

Tsuji, Y., Staykov, A. & Yoshizawa, K., Dec 1 2009, In : Journal of Physical Chemistry C. 113, 52, p. 21477-21483 7 p.

Research output: Contribution to journalArticle

Discrete Fourier transforms
Spatial distribution
Electron transport properties
Hamiltonians
orbitals
19 Citations (Scopus)

Orbital view concept applied on photoswitching systems

Tsuji, Y., Staykov, A. & Yoshizawa, K., Nov 30 2009, In : Thin Solid Films. 518, 2, p. 444-447 4 p.

Research output: Contribution to journalArticle

Electron transport properties
Photoisomerization
orbitals
predictions
Green's function
44 Citations (Scopus)
Cyclization
closing
Gold
gold
Photoisomerization
9 Citations (Scopus)

Silicon-carbon unsaturated compounds. 76. Photochemical and thermal behavior of 1-silacyclobut-3-enes generated from the reaction of pivaloyltris(trimethylsilyl)silane with tert-butylacetylene

Naka, A., Senba, N., Motoike, S., Fujimoto, H., Miura, T., Kobayashi, H., Yoshizawa, K. & Ishikawa, M., Oct 12 2009, In : Organometallics. 28, 19, p. 5641-5646 6 p.

Research output: Contribution to journalArticle

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

Stereochemistry of Disilanylene-containing Cyclic Compounds - Synthesis and Palladium-catalyzed Reactions of cis- and trans-3,4- Benzo-1,2-diisopropyl-1,2-dimethyl-1,2-disilacyclobut-3-ene

Naka, A., Sakata, J., Ikadai, J., Kawasaki, H., Ohshita, J., Miyazaki, E., Kunai, A., Ishikawa, M. & Yoshizawa, K., Jan 1 2009, In : Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 64, 11-12, p. 1580-1590 11 p.

Research output: Contribution to journalArticle

Stereochemistry
Palladium
Stereoisomerism
Styrene
Acetylene
22 Citations (Scopus)

The catalytic mechanism of fluoroacetate dehalogenase: a computational exploration of biological dehalogenation

Kamachi, T., Nakayama, T., Shitamichi, O., Jitsumori, K., Kurihara, T., Esaki, N. & Yoshizawa, K., Jul 27 2009, In : Chemistry - A European Journal. 15, 30, p. 7394-7403 10 p.

Research output: Contribution to journalArticle

haloacetate dehalogenase
Dehalogenation
Fluoroacetates
haloalkane dehalogenase
Molecules
14 Citations (Scopus)

What is the identity of the metal ions in the active sites of coenzyme b12-dependent diol dehydratase? a computational mutation analysis

Kamachi, T., Takahata, M., Toraya, T. & Yoshizawa, K., Jun 25 2009, In : Journal of Physical Chemistry B. 113, 25, p. 8435-8438 4 p.

Research output: Contribution to journalArticle

Propanediol Dehydratase
coenzymes
Coenzymes
mutations
Metal ions

ホスフィンスルフィドをアンカーとする単一分子接合の形成と電気伝導特性

Translated title of the contribution: Phosphine Sulfide As an Anchor Unit for Metal-Molecule Junction深澤愛子, Staykov, A., 吉澤一成, 山口茂弘, 木口学, 丹下聡, 市橋泰宜, 趙強, 高橋拓也, 小西達也, 村越敬 & 辻雄太, 2009, In : 基礎有機化学討論会要旨集(基礎有機化学連合討論会予稿集). 2009, 0, p. 221-221 1 p.

Research output: Contribution to journalArticle

phosphine
Sulfides
Anchors
Metals
Molecules
2008
19 Citations (Scopus)

Combined experimental and theoretical approach to understand the reactivity of a mononuclear Cu(II)-hydroperoxo complex in oxygenation reactions

Kamachi, T., Lee, Y. M., Nishimi, T., Cho, J., Yoshizawa, K. & Nam, W., Dec 18 2008, In : Journal of Physical Chemistry A. 112, 50, p. 13102-13108 7 p.

Research output: Contribution to journalArticle

epoxidation
Oxygenation
Epoxidation
oxygenation
Bearings (structural)
1 Citation (Scopus)

Cooperation between enzyme science and theoretical chemistry for a new paradigm in enzyme research

Toraya, T., Kamachi, T. & Yoshizawa, K., 2008, In : Seikagaku. The Journal of Japanese Biochemical Society. 80, 2, p. 132-138 7 p.

Research output: Contribution to journalReview article

Protein Conformation
Amino Acid Sequence
Theoretical Models
Binding Sites
Enzymes
32 Citations (Scopus)
Nitrogen Fixation
Ammonia
Discrete Fourier transforms
Ligands
Chemical activation
23 Citations (Scopus)

Mechanism and kinetics of cyanide decomposition by ferrate

Kamachi, T., Nakayama, T. & Yoshizawa, K., Oct 15 2008, In : Bulletin of the Chemical Society of Japan. 81, 10, p. 1212-1218 7 p.

Research output: Contribution to journalArticle

Cyanides
Decomposition
Kinetics
Cyanates
Oxidants
2 Citations (Scopus)

Methane Hydroxylation by First Row Transition Metal Oxides

Yoshizawa, K., Apr 1 2008, Computational Modeling for Homogeneous and Enzymatic Catalysis: A Knowledge-Base for Designing Efficient Catalysts. Wiley - VCH Verlag GmbH & CO. KGaA, p. 317-335 19 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Hydroxylation
Methane
Oxides
Transition metals
Metals
148 Citations (Scopus)

Orbital views of the electron transport in molecular devices

Yoshizawa, K., Tada, T. & Staykov, A. T., Jul 23 2008, In : Journal of the American Chemical Society. 130, 29, p. 9406-9413 8 p.

Research output: Contribution to journalArticle

Electron Transport
Electrodes
Equipment and Supplies
Molecules
Nanowires
48 Citations (Scopus)

Quantum chemical approach to the mechanism for the biological conversion of tyrosine to dopaquinone

Inoue, T., Shiota, Y. & Yoshizawa, K., Dec 17 2008, In : Journal of the American Chemical Society. 130, 50, p. 16890-16897 8 p.

Research output: Contribution to journalArticle

Monophenol Monooxygenase
Tyrosine
Protons
Proteins
Proton transfer
102 Citations (Scopus)

Ruthenium-catalyzed selective and efficient oxygenation of hydrocarbons with water as an oxygen source

Hirai, Y., Kojima, T., Mizutani, Y., Shiota, Y., Yoshizawa, K. & Fukuzumi, S., Jul 21 2008, In : Angewandte Chemie - International Edition. 47, 31, p. 5772-5776 5 p.

Research output: Contribution to journalArticle

Oxygenation
Ruthenium
Hydrocarbons
Oxygen
Water
13 Citations (Scopus)

Silicon - Carbon unsaturated compounds. 74. Thermal behavior of 1-silacyclobut-3-enes generated from the reaction of acylpolysilanes with tert-butylacetylene

Naka, A., Motoike, S., Senba, N., Ohshita, J., Kunai, A., Yoshizawa, K. & Ishikawa, M., Jun 23 2008, In : Organometallics. 27, 12, p. 2750-2755 6 p.

Research output: Contribution to journalArticle

Unsaturated compounds
carbon compounds
Thermolysis
Silicon
Carbon
20 Citations (Scopus)

Synthesis and characterization of novel ferrocene-containing pyridylamine ligands and their ruthenium(II) complexes: Electronic communication through hydrogen-bonded amide linkage

Kojima, T., Noguchi, D., Nakayama, T., Inagaki, Y., Shiota, Y., Yoshizawa, K., Ohkubo, K. & Fukuzumi, S., Feb 4 2008, In : Inorganic chemistry. 47, 3, p. 886-895 10 p.

Research output: Contribution to journalArticle

Ruthenium
Amides
linkages
amides
ruthenium
7 Citations (Scopus)

Theoretical analysis of the reaction mechanism of biotin carboxylase

Ito, Y., Kondo, H., Shiota, Y. & Yoshizawa, K., Feb 1 2008, In : Journal of Chemical Theory and Computation. 4, 2, p. 366-374 9 p.

Research output: Contribution to journalArticle

biotin carboxylase
biotin
Biotin
Carbon Monoxide
Bicarbonates
43 Citations (Scopus)

Theoretical study of long-range electron transport in molecular junctions

Nozaki, D., Girard, Y. & Yoshizawa, K., Nov 6 2008, In : Journal of Physical Chemistry C. 112, 44, p. 17408-17415 8 p.

Research output: Contribution to journalArticle

Incoherent scattering
Quantum chemistry
Electron transitions
Green's function
electrons
82 Citations (Scopus)

Theoretical study of the direct synthesis of H2O2 on Pd and Pd/Au surfaces

Staykov, A. T., Kamachi, T., Ishihara, T. & Yoshizawa, K., Dec 11 2008, In : Journal of Physical Chemistry C. 112, 49, p. 19501-19505 5 p.

Research output: Contribution to journalArticle

synthesis
dissociation
Oxygen
Atoms
hydrogen peroxide
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
52 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
111 Citations (Scopus)

Theoretical study of donor-π-bridge-acceptor unimolecular electric rectifier

Staykov, A. T., Nozaki, D. & Yoshizawa, K., Aug 9 2007, In : Journal of Physical Chemistry C. 111, 31, p. 11698-11705 8 p.

Research output: Contribution to journalArticle

Electric rectifiers
rectifiers
Nanowires
nanowires
Molecular orbitals
10 Citations (Scopus)

Vibronic interaction in metalloporphyrin π-anion radicals

Yoshizawa, K., Nakayama, T., Kamachi, T. & Kozlowski, P. M., Feb 8 2007, In : Journal of Physical Chemistry A. 111, 5, p. 852-857 6 p.

Research output: Contribution to journalArticle

Metalloporphyrins
Anions
anions
Jahn-Teller effect
electronics
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
96 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
85 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