Pureに変更を加えた場合、すぐここに表示されます。

研究成果 1983 2019

2007
111 引用 (Scopus)

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

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

研究成果: ジャーナルへの寄稿記事

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

Vibronic interaction in metalloporphyrin π-anion radicals

Yoshizawa, K., Nakayama, T., Kamachi, T. & Kozlowski, P. M., 2 8 2007, : : Journal of Physical Chemistry A. 111, 5, p. 852-857 6 p.

研究成果: ジャーナルへの寄稿記事

Metalloporphyrins
Anions
anions
Jahn-Teller effect
electronics
2008
19 引用 (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., 12 18 2008, : : Journal of Physical Chemistry A. 112, 50, p. 13102-13108 7 p.

研究成果: ジャーナルへの寄稿記事

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

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

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

研究成果: ジャーナルへの寄稿評論記事

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

Mechanism and kinetics of cyanide decomposition by ferrate

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

研究成果: ジャーナルへの寄稿記事

Cyanides
Decomposition
Kinetics
Cyanates
Oxidants
2 引用 (Scopus)

Methane Hydroxylation by First Row Transition Metal Oxides

Yoshizawa, K., 4 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.

研究成果: 著書/レポートタイプへの貢献

Hydroxylation
Methane
Oxides
Transition metals
Metals
148 引用 (Scopus)

Orbital views of the electron transport in molecular devices

Yoshizawa, K., Tada, T. & Staykov, A. T., 7 23 2008, : : Journal of the American Chemical Society. 130, 29, p. 9406-9413 8 p.

研究成果: ジャーナルへの寄稿記事

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

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

Inoue, T., Shiota, Y. & Yoshizawa, K., 12 17 2008, : : Journal of the American Chemical Society. 130, 50, p. 16890-16897 8 p.

研究成果: ジャーナルへの寄稿記事

Monophenol Monooxygenase
Tyrosine
Protons
Proteins
Proton transfer
102 引用 (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., 7 21 2008, : : Angewandte Chemie - International Edition. 47, 31, p. 5772-5776 5 p.

研究成果: ジャーナルへの寄稿記事

Oxygenation
Ruthenium
Hydrocarbons
Oxygen
Water
13 引用 (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., 6 23 2008, : : Organometallics. 27, 12, p. 2750-2755 6 p.

研究成果: ジャーナルへの寄稿記事

Unsaturated compounds
carbon compounds
Thermolysis
Silicon
Carbon
20 引用 (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., 2 4 2008, : : Inorganic chemistry. 47, 3, p. 886-895 10 p.

研究成果: ジャーナルへの寄稿記事

Ruthenium
Amides
linkages
amides
ruthenium
7 引用 (Scopus)

Theoretical analysis of the reaction mechanism of biotin carboxylase

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

研究成果: ジャーナルへの寄稿記事

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

Theoretical study of long-range electron transport in molecular junctions

Nozaki, D., Girard, Y. & Yoshizawa, K., 11 6 2008, : : Journal of Physical Chemistry C. 112, 44, p. 17408-17415 8 p.

研究成果: ジャーナルへの寄稿記事

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

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

Staykov, A. T., Kamachi, T., Ishihara, T. & Yoshizawa, K., 12 11 2008, : : Journal of Physical Chemistry C. 112, 49, p. 19501-19505 5 p.

研究成果: ジャーナルへの寄稿記事

synthesis
dissociation
Oxygen
Atoms
hydrogen peroxide
2009
34 引用 (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., 4 8 2009, : : Journal of the American Chemical Society. 131, 13, p. 4560-4561 2 p.

研究成果: ジャーナルへの寄稿記事

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

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

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

研究成果: ジャーナルへの寄稿記事

Methane
methane
reactivity
methane monooxygenase
Copper
17 引用 (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., 4 20 2009, : : Inorganic Chemistry. 48, 8, p. 3875-3881 7 p.

研究成果: ジャーナルへの寄稿記事

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

Orbital control of the conductance photoswitching in diarylethene

Tsuji, Y., Staykov, A. T. & Yoshizawa, K., 12 1 2009, : : Journal of Physical Chemistry C. 113, 52, p. 21477-21483 7 p.

研究成果: ジャーナルへの寄稿記事

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

Orbital view concept applied on photoswitching systems

Tsuji, Y., Staykov, A. T. & Yoshizawa, K., 11 30 2009, : : Thin Solid Films. 518, 2, p. 444-447 4 p.

研究成果: ジャーナルへの寄稿記事

Electron transport properties
Photoisomerization
orbitals
predictions
Green's function
44 引用 (Scopus)
Cyclization
closing
Gold
gold
Photoisomerization
9 引用 (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., 10 12 2009, : : Organometallics. 28, 19, p. 5641-5646 6 p.

研究成果: ジャーナルへの寄稿記事

Unsaturated compounds
carbon compounds
Silanes
Silicon
silanes
4 引用 (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., 1 1 2009, : : Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 64, 11-12, p. 1580-1590 11 p.

研究成果: ジャーナルへの寄稿記事

Stereochemistry
Palladium
Stereoisomerism
Styrene
Acetylene
22 引用 (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., 7 27 2009, : : Chemistry - A European Journal. 15, 30, p. 7394-7403 10 p.

研究成果: ジャーナルへの寄稿記事

haloacetate dehalogenase
Dehalogenation
Fluoroacetates
haloalkane dehalogenase
Molecules
14 引用 (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., 6 25 2009, : : Journal of Physical Chemistry B. 113, 25, p. 8435-8438 4 p.

研究成果: ジャーナルへの寄稿記事

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

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, : : 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.

研究成果: ジャーナルへの寄稿記事

phosphine
Sulfides
Anchors
Metals
Molecules
2010
51 引用 (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., 11 2 2010, : : Angewandte Chemie - International Edition. 49, 45, p. 8449-8453 5 p.

研究成果: ジャーナルへの寄稿記事

Ruthenium
Bearings (structural)
Catalytic oxidation
Organic compounds
Protons
5 引用 (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., 12 1 2010, : : CrystEngComm. 12, 12, p. 4031-4034 4 p.

研究成果: ジャーナルへの寄稿記事

Coordination Complexes
Metal complexes
coordination polymers
Gold
Polymers
26 引用 (Scopus)
Polycyclic Aromatic Hydrocarbons
polycyclic aromatic hydrocarbons
Polycyclic aromatic hydrocarbons
orbitals
Electron transport properties
10 引用 (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., 4 19 2010, : : Inorganic chemistry. 49, 8, p. 3737-3745 9 p.

研究成果: ジャーナルへの寄稿記事

Ruthenium
ruthenium
Metals
Binding Sites
synthesis
24 引用 (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., 5 6 2010, : : Journal of Physical Chemistry B. 114, 17, p. 5928-5939 12 p.

研究成果: ジャーナルへの寄稿記事

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

Theoretical study of the mechanism of valence tautomerism in cobalt complexes

Sato, D., Shiota, Y., Juhász, G. & Yoshizawa, K., 12 16 2010, : : Journal of Physical Chemistry A. 114, 49, p. 12928-12935 8 p.

研究成果: ジャーナルへの寄稿記事

Cobalt
Potential energy surfaces
cobalt
valence
Energy gap
28 引用 (Scopus)
crossovers
Total quality management
Potential energy surfaces
atomic energy levels
total quality management
10 引用 (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., 3 1 2010, : : Inorganic Chemistry. 49, 5, p. 2464-2470 7 p.

研究成果: ジャーナルへの寄稿記事

cubane
Protonation
Chemical activation
activation
Density functional theory
2011
27 引用 (Scopus)
formic acid
Carbon Dioxide
Hydrides
Hydrogenation
Molecular orbitals
13 引用 (Scopus)

Catalytic roles of the metal ion in the substrate-binding site of coenzyme B12-dependent diol dehydratase

Kamachi, T., Doitomi, K., Takahata, M., Toraya, T. & Yoshizawa, K., 4 4 2011, : : Inorganic Chemistry. 50, 7, p. 2944-2952 9 p.

研究成果: ジャーナルへの寄稿記事

Propanediol Dehydratase
coenzymes
Metal ions
metal ions
Binding Sites
8 引用 (Scopus)
Molybdenum
Hydrogen
Water
Discrete Fourier transforms
29 引用 (Scopus)

Conductance through short DNA molecules

Staykov, A., Tsuji, Y. & Yoshizawa, K., 3 3 2011, : : Journal of Physical Chemistry C. 115, 8, p. 3481-3490 10 p.

研究成果: ジャーナルへの寄稿記事

Nucleotides
DNA
nucleotides
deoxyribonucleic acid
Molecules
62 引用 (Scopus)

Dependence of single-molecule conductance on molecule junction symmetry

Taniguchi, M., Tsutsui, M., Mogi, R., Sugawara, T., Tsuji, Y., Yoshizawa, K. & Kawai, T., 8 3 2011, : : Journal of the American Chemical Society. 133, 30, p. 11426-11429 4 p.

研究成果: ジャーナルへの寄稿記事

Sulfur
Gold
Electrodes
Molecules
Atoms

DFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase

Huang, S. P., Shiota, Y. & Yoshizawa, K., 2011, : : Unknown Journal.

研究成果: ジャーナルへの寄稿記事

methane monooxygenase
Hydroxylation
Methane
Discrete Fourier transforms
Model structures
64 引用 (Scopus)

Electrochemical and photochemical cyclization and cycloreversion of diarylethenes and diarylethene-capped sexithiophene wires

Staykov, A., Areephong, J., Browne, W. R., Feringa, B. L. & Yoshizawa, K., 2 22 2011, : : ACS nano. 5, 2, p. 1165-1178 14 p.

研究成果: ジャーナルへの寄稿記事

Cyclization
Discrete Fourier transforms
Ground state
Paramagnetic resonance
wire

Erratum: Mechanistic Insights into Photochromic Behavior of a Ruthenium(II)-Pterin Complex (Chemistry - A European Journal 17 (2011))

Ishizuka, T., Sawaki, T., Miyazaki, S., Kawano, M., Shiota, Y., Yoshizawa, K., Fukuzumi, S. & Kojima, T., 8 29 2011, : : Chemistry - A European Journal. 17, 36, 1 p.

研究成果: ジャーナルへの寄稿コメント/討論

Pterins
Photochromism
Ruthenium
Kinetics
11 引用 (Scopus)

Generation of adenosyl radical from S-adenosylmethionine (SAM) in biotin synthase

Kamachi, T., Kouno, T., Doitomi, K. & Yoshizawa, K., 6 1 2011, : : Journal of Inorganic Biochemistry. 105, 6, p. 850-857 8 p.

研究成果: ジャーナルへの寄稿記事

S-Adenosylmethionine
Electrons
Chemical activation
Methionine
Atoms
22 引用 (Scopus)

Mechanistic study on the production of hydrogen peroxide in the anthraquinone process

Nishimi, T., Kamachi, T., Kato, K., Kato, T. & Yoshizawa, K., 8 1 2011, : : European Journal of Organic Chemistry. 22, p. 4113-4120 8 p.

研究成果: ジャーナルへの寄稿記事

Anthraquinones
anthraquinones
hydrogen peroxide
Hydrogen Peroxide
Hydrogen
8 引用 (Scopus)

Molecular theory of adhesion of metal/epoxy resin interface

Ohsako, F. & Yoshizawa, K., 2 1 2011, : : KOBUNSHI RONBUNSHU. 68, 2, p. 72-80 9 p.

研究成果: ジャーナルへの寄稿記事

Epoxy Resins
adhesion
Epoxy resins
ether
Ethers
59 引用 (Scopus)

Molecular understanding of the adhesive force between a metal oxide surface and an epoxy resin

Semoto, T., Tsuji, Y. & Yoshizawa, K., 6 16 2011, : : Journal of Physical Chemistry C. 115, 23, p. 11701-11708 8 p.

研究成果: ジャーナルへの寄稿記事

Epoxy Resins
epoxy resins
Epoxy resins
Oxides
adhesives
82 引用 (Scopus)

Molybdenum-catalyzed transformation of molecular dinitrogen into silylamine: Experimental and DFT study on the remarkable role of ferrocenyldiphosphine ligands

Tanaka, H., Sasada, A., Kouno, T., Yuki, M., Miyake, Y., Nakanishi, H., Nishibayashi, Y. & Yoshizawa, K., 3 16 2011, : : Journal of the American Chemical Society. 133, 10, p. 3498-3506 9 p.

研究成果: ジャーナルへの寄稿記事

Molybdenum
Density functional theory
Bearings (structural)
Ligands
Catalysis
61 引用 (Scopus)

Orbital views of molecular conductance perturbed by anchor units

Tsuji, Y., Staykov, A. T. & Yoshizawa, K., 4 20 2011, : : Journal of the American Chemical Society. 133, 15, p. 5955-5965 11 p.

研究成果: ジャーナルへの寄稿記事

Molecular orbitals
Electron Transport
Anchors
Electron transport properties
Aromatic Hydrocarbons