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2015
11 Citations (Scopus)

A QSAR study on the inhibition mechanism of matrix metalloproteinase-12 by arylsulfone analogs based on molecular orbital calculations

Hitaoka, S., Chuman, H. & Yoshizawa, K., Jan 21 2015, In : Organic and Biomolecular Chemistry. 13, 3, p. 793-806 14 p.

Research output: Contribution to journalArticle

Matrix Metalloproteinase 12
Hydroxamic Acids
Orbital calculations
Quantitative Structure-Activity Relationship
Molecular orbitals
2013

Special issue: Seventh congress of the international society for theoretical chemical physics

Nakai, H., Yoshizawa, K., Ando, K., Nakajima, T. & Brändas, E. J., Feb 5 2013, In : International Journal of Quantum Chemistry. 113, 3, p. 171-172 2 p.

Research output: Contribution to journalEditorial

2012

Analysis of Enzymatic Reactions By Quantum Chemical Calculations

Yoshizawa, K., Jan 1 2012, In : Yakugaku Zasshi. 132, 8, p. 863-871 9 p.

Research output: Contribution to journalArticle

Propanediol Dehydratase
Quantum Theory
Catalytic Domain
methane monooxygenase
Amino Acids
2019

Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives

Abdel-Rahman, M. A., Al-Hashimi, N., Shibl, M. F., Yoshizawa, K. & El-Nahas, A. M., Dec 1 2019, In : Scientific reports. 9, 1, 4535.

Research output: Contribution to journalArticle

Open Access
Biofuels
Hot Temperature
Alcohols
Renewable Energy
Temperature
2017

Efficient 1H NMR chiral discrimination of sulfoxides caused by the dynamic nature of (R,R)-3′,3″-biBINOL

Kawanami, T., Ishizuka, K., Furuno, H., Shiota, Y., Yoshizawa, K. & Inanaga, J., Nov 15 2017, In : Tetrahedron Asymmetry. 28, 11, p. 1587-1590 4 p.

Research output: Contribution to journalArticle

Sulfoxides
Chirality
chirality
Discrete Fourier transforms
Dimers
2013
4 Citations (Scopus)

Heteronuclear RuIIAgI complexes having a pyrroloquinolinequinone derivative as a bridging ligand

Mitome, H., Ishizuka, T., Shiota, Y., Yoshizawa, K. & Kojima, T., Mar 11 2013, In : Inorganic chemistry. 52, 5, p. 2274-2276 3 p.

Research output: Contribution to journalArticle

Ligands
Derivatives
ligands
Acetone
acetone
2015

Mechanistic study of methanol oxidation by RuIV-oxo complexes

Shiota, Y., Takahashi, S., Ohzu, S., Ishizuka, T., Kojima, T. & Yoshizawa, K., Jan 1 2015, In : Journal of Porphyrins and Phthalocyanines. 19, 1-3, p. 417-426 10 p.

Research output: Contribution to journalArticle

Methanol
Oxidation
Formaldehyde
Density functional theory
Chemical activation
2011
13 Citations (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., Apr 4 2011, In : Inorganic chemistry. 50, 7, p. 2944-2952 9 p.

Research output: Contribution to journalArticle

Propanediol Dehydratase
coenzymes
Metal ions
metal ions
Binding Sites
2014

Tetranuclear ruthenium(II) complex with a dinucleating ligand forming multi-mixed-valence states

Ohzu, S., Ishizuka, T., Kotani, H., Shiota, Y., Yoshizawa, K. & Kojima, T., Dec 15 2014, In : Inorganic chemistry. 53, 24, p. 12677-12679 3 p.

Research output: Contribution to journalArticle

Ruthenium
ruthenium
Ligands
valence
Oxidation
2019

Iron complex of a quadruply fused porphyrin: Synthesis, structure and redox properties

Ishizuka, T., Komamura, K., Saegusa, Y., Tanaka, S., Shiota, Y., Yoshizawa, K. & Kojima, T., Jan 1 2019, (Accepted/In press) In : Journal of Porphyrins and Phthalocyanines.

Research output: Contribution to journalArticle

Porphyrins
Iron
Ligands
Oxidation
Electrolysis

Formation of a Ruthenium(V) - Imido Complex and the Reactivity in Substrate Oxidation in Water through the Nitrogen Non-Rebound Mechanism

Ishizuka, T., Kogawa, T., Makino, M., Shiota, Y., Ohara, K., Kotani, H., Nozawa, S., Adachi, S. I., Yamaguchi, K., Yoshizawa, K. & Kojima, T., Oct 7 2019, In : Inorganic chemistry. 58, 19, p. 12815-12824 10 p.

Research output: Contribution to journalArticle

Ruthenium
ruthenium
Nitrogen
reactivity
nitrogen

Redox behaviour of the β-dihydroporphycene cobalt complex: study on the effect of hydrogenation of the ligand

Hashimoto, K., Koide, T., Okawara, T., Shimakoshi, H., Hori, Y., Shiota, Y., Yoshizawa, K. & Hisaeda, Y., Jan 1 2019, In : Dalton Transactions. 48, 3, p. 872-881 10 p.

Research output: Contribution to journalArticle

Cobalt
Hydrogenation
Ligands
Anions
Electrons
Molecular oxygen
Methane
Oxidation
Hydroxylation
Isomerization
2016

Thermal behavior of benzobis(tetraethyldisilacyclobutene)

Naka, A., Yoshizawa, K. & Ishikawa, M., Mar 2016, In : Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 71, 3, p. 227-230 4 p.

Research output: Contribution to journalArticle

Molecules
Silicon
Thermolysis
Autoclaves
Isomers
2017

メタン活性化を目指したインフォマティクス

Translated title of the contribution: Catalyst Informatics on Methane Activation on Various Metal Alloys蒲池高志, 斎藤雅史, 辻雄太 & 吉澤一成, 2017, In : Journal of Computer Chemistry, Japan. 16, 5, p. 147-148 2 p.

Research output: Contribution to journalArticle

Methane
Screening
Metals
Chemical activation
Catalysts
2011
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
2016
12 Citations (Scopus)
Conformations
Cinchona Alkaloids
costs
Imines
Alkylation
2015
18 Citations (Scopus)

Formation and characterization of a reactive chromium(V)-oxo complex: Mechanistic insight into hydrogen-atom transfer reactions

Kotani, H., Kaida, S., Ishizuka, T., Sakaguchi, M., Ogura, T., Shiota, Y., Yoshizawa, K. & Kojima, T., Feb 1 2015, In : Chemical Science. 6, 2, p. 945-955 11 p.

Research output: Contribution to journalArticle

Chromium
Hydrogen
Atoms
Electrons
Oxidation
2016
14 Citations (Scopus)

A New Family of Anionic FeIII Spin Crossover Complexes Featuring a Weak-Field N2O4 Coordination Octahedron

Takahashi, K., Kawamukai, K., Okai, M., Mochida, T., Sakurai, T., Ohta, H., Yamamoto, T., Einaga, Y., Shiota, Y. & Yoshizawa, K., Jan 22 2016, In : Chemistry - A European Journal. 22, 4, p. 1253-1257 5 p.

Research output: Contribution to journalArticle

Ligands
Magnetic susceptibility
Discrete Fourier transforms
Anions
Negative ions
2014
19 Citations (Scopus)

Role of acidic proton in the decomposition of NO over dimeric Cu(I) active sites in Cu-ZSM-5 catalyst: A QM/MM study

Sajith, P. K., Shiota, Y. & Yoshizawa, K., Jun 6 2014, In : ACS Catalysis. 4, 6, p. 2075-2085 11 p.

Research output: Contribution to journalArticle

Protons
Decomposition
Catalysts
Chemical activation
Zeolites
2016
1 Citation (Scopus)

DFT Study on the pH Dependence of the Reactivity of Ferrate(VI)

Kamachi, T., Miyanishi, M. & Yoshizawa, K., Jan 1 2016, Ferrites and Ferrates: Chemistry and Applications in Sustainable Energy and Environmental Remediation. Kim, H., Varma, R. S., Doong, R., Doong, R., Kim, H., Sharma, V. K. & Dionysiou, D. D. (eds.). American Chemical Society, p. 473-487 15 p. (ACS Symposium Series; vol. 1238).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Density functional theory
Oxidants
Water
Methanol
Chemical activation
2014
17 Citations (Scopus)

Hydrogen atom abstraction reactions independent of C-H bond dissociation energies of organic substrates in water: Significance of oxidant-substrate adduct formation

Ishizuka, T., Ohzu, S., Kotani, H., Shiota, Y., Yoshizawa, K. & Kojima, T., Apr 1 2014, In : Chemical Science. 5, 4, p. 1429-1436 8 p.

Research output: Contribution to journalArticle

Oxidants
Hydrogen
Atoms
Water
Methanol
2016
11 Citations (Scopus)
Alkenes
Catalysis
Hydrogenation
Iron
Chemical activation
2018
4 Citations (Scopus)

Formation and Isolation of a Four-Electron-Reduced Porphyrin Derivative by Reduction of a Stable 20π Isophlorin

Suzuki, W., Kotani, H., Ishizuka, T., Shiota, Y., Yoshizawa, K. & Kojima, T., Feb 12 2018, In : Angewandte Chemie - International Edition. 57, 7, p. 1973-1977 5 p.

Research output: Contribution to journalArticle

Porphyrins
Derivatives
Electrons
Conformations
Protons
15 Citations (Scopus)

Disilaruthena- and Ferracyclic Complexes Containing Isocyanide Ligands as Effective Catalysts for Hydrogenation of Unfunctionalized Sterically Hindered Alkenes

Sunada, Y., Ogushi, H., Yamamoto, T., Uto, S., Sawano, M., Tahara, A., Tanaka, H., Shiota, Y., Yoshizawa, K. & Nagashima, H., Mar 21 2018, In : Journal of the American Chemical Society. 140, 11, p. 4119-4134 16 p.

Research output: Contribution to journalArticle

Hydrogenation
Cyanides
Alkenes
Olefins
Ligands
2011
85 Citations (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., Mar 16 2011, In : Journal of the American Chemical Society. 133, 10, p. 3498-3506 9 p.

Research output: Contribution to journalArticle

Molybdenum
Density functional theory
Bearings (structural)
Ligands
Catalysis
2016
85 Citations (Scopus)

Interplay between Theory and Experiment for Ammonia Synthesis Catalyzed by Transition Metal Complexes

Tanaka, H., Nishibayashi, Y. & Yoshizawa, K., May 17 2016, In : Accounts of Chemical Research. 49, 5, p. 987-995 9 p.

Research output: Contribution to journalArticle

Nitrogen fixation
Coordination Complexes
Ammonia
Transition metals
Molybdenum
2013
21 Citations (Scopus)
methane monooxygenase
Hydroxylation
Methane
Density functional theory
Oxidation
2017
8 Citations (Scopus)

Frontier Orbital Perspective for Quantum Interference in Alternant and Nonalternant Hydrocarbons

Tsuji, Y. & Yoshizawa, K., May 4 2017, In : Journal of Physical Chemistry C. 121, 17, p. 9621-9626 6 p.

Research output: Contribution to journalArticle

Hydrocarbons
Quantum interference phenomena
hydrocarbons
interference
Molecular electronics
3 Citations (Scopus)

Computational approach to nitrogen fixation on molybdenum–dinitrogen complexes

Tanaka, H. & Yoshizawa, K., Jan 1 2017, Topics in Organometallic Chemistry. Springer Verlag, p. 171-196 26 p. (Topics in Organometallic Chemistry; vol. 60).

Research output: Chapter in Book/Report/Conference proceedingChapter

Nitrogen fixation
Bearings (structural)
Reaction intermediates
Coordination Complexes
Metal complexes
12 Citations (Scopus)
Gems
Alkenes
Olefins
Styrenes
Cyclopropanes
2018
5 Citations (Scopus)

Contribution of Coulomb Interactions to a Two-Step Crystal Structure Phase Transformation Coupled with a Significant Change in Spin Crossover Behavior for a Series of Charged FeII Complexes from 2,6-Bis(2-methylthiazol-4-yl)pyridine

Takahashi, K., Okai, M., Mochida, T., Sakurai, T., Ohta, H., Yamamoto, T., Einaga, Y., Shiota, Y., Yoshizawa, K., Konaka, H. & Sasaki, A., Feb 5 2018, In : Inorganic chemistry. 57, 3, p. 1277-1287 11 p.

Research output: Contribution to journalArticle

Coulomb interactions
Sulfur
phase transformations
Cations
Enthalpy
1 Citation (Scopus)

NH Tautomerism of a Quadruply Fused Porphyrin: Rigid Fused Structure Delays the Proton Transfer

Saegusa, Y., Ishizuka, T., Shiota, Y., Yoshizawa, K. & Kojima, T., Jan 11 2018, In : Journal of Physical Chemistry B. 122, 1, p. 316-327 12 p.

Research output: Contribution to journalArticle

Pyrroles
Proton transfer
Porphyrins
rigid structures
porphyrins
2016
8 Citations (Scopus)

Directional Electron Transfer in Crystals of [CrCo] Dinuclear Complexes Achieved by Chirality-Assisted Preparative Method

Kanegawa, S., Shiota, Y., Kang, S., Takahashi, K., Okajima, H., Sakamoto, A., Iwata, T., Kandori, H., Yoshizawa, K. & Sato, O., Nov 2 2016, In : Journal of the American Chemical Society. 138, 43, p. 14170-14173 4 p.

Research output: Contribution to journalArticle

Chirality
Electrons
Polarization
Ligands
Crystals
10 Citations (Scopus)
Pterins
Ruthenium
Alkalinity
Electron transitions
Protons
2019
4 Citations (Scopus)

Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water

Higuchi, C., Tanaka, H. & Yoshizawa, K., Jan 5 2019, In : Journal of Computational Chemistry. 40, 1, p. 164-171 8 p.

Research output: Contribution to journalArticle

Epoxy Resins
Epoxy Resin
Adhesives
Adhesion
Silica
6 Citations (Scopus)

Molybdenum-Catalyzed Ammonia Formation Using Simple Monodentate and Bidentate Phosphines as Auxiliary Ligands

Ashida, Y., Arashiba, K., Tanaka, H., Egi, A., Nakajima, K., Yoshizawa, K. & Nishibayashi, Y., Jul 15 2019, In : Inorganic chemistry. 58, 14, p. 8927-8932 6 p.

Research output: Contribution to journalArticle

Phosphines
Molybdenum
Ammonia
phosphines
molybdenum

An azulene-based chiral helicene and its air-stable cation radical

Narita, M., Teraoka, T., Murafuji, T., Shiota, Y., Yoshizawa, K., Mori, S., Uno, H., Kanegawa, S., Sato, O., Goto, K. & Tani, F., Jan 1 2019, In : Bulletin of the Chemical Society of Japan. 92, 11, p. 1867-1873 7 p.

Research output: Contribution to journalArticle

Open Access
Cations
Paramagnetic resonance
Air
Oxidation
Enantiomers
2018
3 Citations (Scopus)

Interaction of SrO-terminated SrTiO3 surface with oxygen, carbon dioxide, and water

Staykov, A., Fukumori, S., Yoshizawa, K., Sato, K., Ishihara, T. & Kilner, J., Jan 1 2018, In : Journal of Materials Chemistry A. 6, 45, p. 22662-22672 11 p.

Research output: Contribution to journalArticle

Carbon Dioxide
Carbon dioxide
Oxygen
Water
Molecular oxygen
2017
44 Citations (Scopus)

Roles of Zeolite Confinement and Cu-O-Cu Angle on the Direct Conversion of Methane to Methanol by [Cu2(μ-O)]2+-Exchanged AEI, CHA, AFX, and MFI Zeolites

Mahyuddin, M. H., Staykov, A., Shiota, Y., Miyanishi, M. & Yoshizawa, K., Jun 2 2017, In : ACS Catalysis. 7, 6, p. 3741-3751 11 p.

Research output: Contribution to journalArticle

Zeolites
Methane
Methanol
Density functional theory
Hydroxylation
2011
13 Citations (Scopus)

Orbital views of the electron transport through heterocyclic aromatic hydrocarbons

Li, X., Staykov, A. & Yoshizawa, K., Dec 1 2011, In : Theoretical Chemistry Accounts. 130, 4-6, p. 765-774 10 p.

Research output: Contribution to journalArticle

Aromatic Hydrocarbons
Electron Transport
hydrocarbons
orbitals
electrons
2014
28 Citations (Scopus)

Photoswitching of conductance through salicylidene methylamine

Staykov, A., Watanabe, M., Ishihara, T. & Yoshizawa, K., Nov 26 2014, In : Journal of Physical Chemistry C. 118, 47, p. 27539-27548 10 p.

Research output: Contribution to journalArticle

Photodiodes
Isomers
Benzene
Molecular electronics
Proton transfer
2016
22 Citations (Scopus)

Superior thermoelasticity and shape-memory nanopores in a porous supramolecular organic framework

Huang, Y. G., Shiota, Y., Wu, M. Y., Su, S. Q., Yao, Z. S., Kang, S., Kanegawa, S., Li, G. L., Wu, S. Q., Kamachi, T., Yoshizawa, K., Ariga, K., Hong, M. C. & Sato, O., May 11 2016, In : Nature communications. 7, 11564.

Research output: Contribution to journalArticle

Nanopores
thermoelasticity
Thermoelasticity
Shape memory effect
Porous materials
2015
18 Citations (Scopus)

Molecular design of electron transport with orbital rule: Toward conductance-decay free molecular junctions

Tada, T. & Yoshizawa, K., Jan 1 2015, In : Physical Chemistry Chemical Physics. 17, 48, p. 32099-32110 12 p.

Research output: Contribution to journalReview article

Benzene
orbitals
decay
electrons
Electron Transport
2016
7 Citations (Scopus)

Crystal Structures and Coordination Behavior of Aqua- and Cyano-Co(III) Tetradehydrocorrins in the Heme Pocket of Myoglobin

Morita, Y., Oohora, K., Mizohata, E., Sawada, A., Kamachi, T., Yoshizawa, K., Inoue, T. & Hayashi, T., Feb 1 2016, In : Inorganic Chemistry. 55, 3, p. 1287-1295 9 p.

Research output: Contribution to journalArticle

myoglobin
Myoglobin
Cyanides
cyanides
Heme
2012
9 Citations (Scopus)
Ribs
Catalysis
Energy barriers
Electrons
Hydrogen
2017
6 Citations (Scopus)

Thermodynamics and Photodynamics of a Monoprotonated Porphyrin Directly Stabilized by Hydrogen Bonding with Polar Protic Solvents

Suzuki, W., Kotani, H., Ishizuka, T., Ohkubo, K., Shiota, Y., Yoshizawa, K., Fukuzumi, S. & Kojima, T., Jan 1 2017, In : Chemistry - A European Journal. 23, 19, p. 4669-4679 11 p.

Research output: Contribution to journalArticle

Porphyrins
Hydrogen bonds
Thermodynamics
Electrons
Acetone
32 Citations (Scopus)

Phenylamine-functionalized mesoporous silica supported PdAg nanoparticles: A dual heterogeneous catalyst for formic acid/CO2-mediated chemical hydrogen delivery/storage

Mori, K., Masuda, S., Tanaka, H., Yoshizawa, K., Che, M. & Yamashita, H., Jan 1 2017, In : Chemical Communications. 53, 34, p. 4677-4680 4 p.

Research output: Contribution to journalArticle

formic acid
Aniline Compounds
Formic acid
Aniline
Catalyst supports
12 Citations (Scopus)

Catalytic C-H amination driven by intramolecular ligand-to-nitrene one-electron transfer through a rhodium(III) centre

Fujita, D., Sugimoto, H., Shiota, Y., Morimoto, Y., Yoshizawa, K. & Itoh, S., Jan 1 2017, In : Chemical Communications. 53, 35, p. 4849-4852 4 p.

Research output: Contribution to journalArticle

Amination
Rhodium
Ligands
Electrons
Xanthenes
2014
17 Citations (Scopus)

Enantioselective Alkylation by Binaphthyl Chiral phase-transfer catalysts: A DFT-based conformational analysis

Kamachi, T. & Yoshizawa, K., Mar 17 2014, In : Organic Letters. 16, 2, p. 472-475 4 p.

Research output: Contribution to journalArticle

alkylation
Alkylation
Density functional theory
density functional theory
catalysts