2024/02/27 更新

写真a

カマチ　タカシ
蒲池　高志
KAMACHI Takashi
所属
工学部 生命環境化学科 教授
大学院　工学研究科 博士後期課程 物質生産システム工学専攻 教授
大学院　工学研究科 修士課程 生命環境化学専攻 教授
職名
教授
連絡先
メールアドレス
外部リンク

研究分野

  • その他 / その他

学歴

  • 九州大学   理学府   凝縮系科学専攻

    - 2003年

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  • 京都大学   工学研究科   分子工学

    - 2002年

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    国名： 日本国

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  • 京都大学   工学部   工業化学

    - 2000年

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    国名： 日本国

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経歴

  • 福岡工業大学   工学部生命環境化学科   教授

    2020年4月 - 現在

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  • 九州大学   先導物質化学研究所   助教

    2010年

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  • 九州大学   先導物質化学研究所   特任助教

    2007年

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  • 九州大学   先導物質化学研究所   特任助手

    2005年

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  • 科学技術振興機構研究員

    2004年

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所属学協会

論文

  • Oxidation Catalysis of Crystalline Mo<inf>3</inf>VO<inf>x</inf> for the Selective Oxidation of Ethane

    Ishikawa S., Shimoda K., Kamachi T., Aoki N., Hagiwara T., Urakawa A., Ueda W.

    ACS Catalysis   13 ( 23 )   15526 - 15534   2023年12月

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    出版者・発行元：ACS Catalysis  

    Oxidative dehydrogenation of ethane (ODHE) is an essential reaction in modern society to produce ethylene. The orthorhombic Mo3VOx catalyst (MoVO) was reported as one of the best catalysts for this reaction after a particular redox treatment to generate lattice oxygen defects. This study elucidates the location and nature of the defect sites as well as how molecular oxygen is activated toward the ODHE. The insights into the active site formation and guidelines for its design were gained through structural characterization, quantification of oxygen defects, and experimental and theoretical investigation of the reaction mechanisms. Peroxo formed at the defect sites of the bridging oxygen facing the heptagonal channel was found to drive the reaction efficiently.

    DOI： 10.1021/acscatal.3c04591

    Scopus

  • Heterogeneous Cobalt-Catalyzed H<inf>2</inf>S-Reagent-Free Dialkylpolysulfane Synthesis from Alkenes, Elemental Sulfur, and Hydrogen

    Yamamoto E., Takaki Y., Kawai Y., Takakura K., Kimura M., Murayama H., Nagao T., Kamachi T., Matsueda H., Otsuki S., Sakata H., Tokunaga M.

    ACS Catalysis   13 ( 21 )   14121 - 14130   2023年11月

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    出版者・発行元：ACS Catalysis  

    Herein, we report a heterogeneous cobalt-catalyzed H2S-reagent-free synthetic method for 1,2-bis(2,4,4-trimethylpentan-2-yl)polysulfanes, which have been used as extreme-pressure additives in the field of tribology and have been produced worldwide in the tens of thousands of tonnes per year. The current industrial synthetic processes typically use hydrogen sulfide as the reductant, but improvements are needed in terms of the toxicity and the cost associated with safety control. The present reaction with Co3O4 and Na-X zeolite as catalysts provides the corresponding polysulfanes with three to eight sulfur atoms from diisobutylene, hydrogen, and elemental sulfur in up to 88% yield under neat reaction conditions. Experimental and density functional theory (DFT) mechanistic investigations provide insights into the roles of Na-X zeolite and cobalt catalysts. The DFT calculations suggest that heterolytic H2 activation with cobalt polysulfide species and subsequent protonation of alkenes and the C-S bond formation take place in a single step by a terminal SSH group in the cobalt polysulfide species, which provides a reasonable interpretation of the observed Markovnikov selectivity.

    DOI： 10.1021/acscatal.3c03545

    Scopus

  • Prediction of Stable Surfaces of Metal Oxides through the Unsaturated Coordination Index

    Yasumura S., Kamachi T., Toyao T., Shimizu K.I., Hinuma Y.

    ACS Omega   8 ( 32 )   29779 - 29788   2023年8月

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    出版者・発行元：ACS Omega  

    This study proposes the unsaturated coordination index, σ, as a potential descriptor of the stability of metal-oxide surfaces cleaved from bulk. The value of σ, the number of missing bonds per unit area, can be obtained very quickly using only crystallographic data, namely, the bulk geometry. The surface energies of various binary oxides, with and without atom relaxation, were calculated. Their correlations with σ had good coefficients of determination (R2) values, particularly in high-symmetry crystals. The proposed descriptor is very useful for an initial evaluation of stable metal-oxide surfaces without conducting any surface model calculations.

    DOI： 10.1021/acsomega.3c04253

    Scopus

  • Catalytic Oxidation of Methane by Wild-Type Cytochrome P450BM3 with Chemically Evolved Decoy Molecules

    Ariyasu S., Yonemura K., Kasai C., Aiba Y., Onoda H., Shisaka Y., Sugimoto H., Tosha T., Kubo M., Kamachi T., Yoshizawa K., Shoji O.

    ACS Catalysis   13 ( 13 )   8613 - 8623   2023年7月

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    出版者・発行元：ACS Catalysis  

    Biological methane oxidation is a highly desirable method for the conversion of natural gas into a liquid to meet the increasing demand for fuel and chemical feedstock as well as reducing the potent greenhouse effects of methane emissions. Because natural hemoenzymes that can catalyze the conversion of methane to methanol have not been found, it has long been considered that hemoenzymes, including cytochrome P450s (P450s), cannot catalyze the oxidative conversion of methane. Herein, we report the catalytic oxidation of methane by wild-type P450BM3, without any mutagenesis, in the presence of chemically evolved dummy substrates (decoy molecules) under high-pressure methane at 10 MPa. Our studies showed that methane was catalytically converted into methanol at room temperature with a total turnover number of 4.

    DOI： 10.1021/acscatal.3c01158

    Scopus

  • Theoretical Mechanistic Investigation of the Dynamic Kinetic Resolution of N-Protected Amino Acid Esters using Phase-Transfer Catalysts

    Yamamoto E., Kobayashi K., Wakafuji K., Kamachi T., Tokunaga M.

    Journal of Organic Chemistry   88 ( 12 )   7748 - 7754   2023年6月

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    出版者・発行元：Journal of Organic Chemistry  

    A detailed theoretical mechanistic investigation on the dynamic kinetic resolution of N-protected amino acid esters using phase-transfer catalysts is described. Semiautomatic exhaustive conformation search of transition state (TS)-like structures were carried out using the ConFinder program and the pseudo-TS conformational search (PTSCS) method. This conformational search method successfully provided reasonable TS structures for determining the stereoselectivity in the asymmetric base hydrolysis of hexafluoroisopropyl (HFIP) esters as well as the racemization mechanism. Furthermore, the independent gradient model (IGM) analysis of the TS structures suggested that the H-bonding interactions with the oxyanion hole and π-stacking interactions are the common important features of the proposed TS structures that determine the stereoselectivity.

    DOI： 10.1021/acs.joc.2c02352

    Scopus

  • Concepts of Computational Approach to Explore Heterogeneous Catalysts for Direct Methane Conversion

    Tsuji Y., Yoshida M., Yoshizawa K., Kamachi T.

    ChemCatChem   15 ( 9 )   2023年5月

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    出版者・発行元：ChemCatChem  

    The nonoxidative coupling of methane has attracted much attention because it yields two useful products: ethane and hydrogen. However, low conversion at low temperatures and carbon deposition at high temperatures are considered problematic. In this Concept article, a solution to these problems is presented. On the basis of the reaction enthalpy for the initial C−H bond cleavage of methane and the energy difference between C1 species (CH3 and CH) on the catalyst surface, a catalyst search guideline is provided to suppress carbon deposition while keeping the conversion rate as high as possible. Alloys are considered catalyst candidates. Few materials satisfy both of these requirements simultaneously; however, several alloys, including MgPt, are shown to be promising. The results of validation experiments for the catalytic performance of MgPt are also discussed.

    DOI： 10.1002/cctc.202201488

    Scopus

  • Oxidative Addition of Methane and Reductive Elimination of Ethane and Hydrogen on Surfaces: From Pure Metals to Single Atom Alloys

    Tsuji Y., Yoshida M., Kamachi T., Yoshizawa K.

    Journal of the American Chemical Society   144 ( 40 )   18650 - 18671   2022年10月

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    出版者・発行元：Journal of the American Chemical Society  

    Oxidative addition of CH4to the catalyst surface produces CH3and H. If the CH3species generated on the surface couple with each other, reductive elimination of C2H6may be achieved. Similarly, H's could couple to form H2. This is the outline of nonoxidative coupling of methane (NOCM). It is difficult to achieve this reaction on a typical Pt catalyst surface. This is because methane is overoxidized and coking occurs. In this study, the authors approach this problem from a molecular aspect, relying on organometallic or complex chemistry concepts. Diagrams obtained by extending the concepts of the Walsh diagram to surface reactions are used extensively. C-H bond activation, i.e., oxidative addition, and C-C and H-H bond formation, i.e., reductive elimination, on metal catalyst surfaces are thoroughly discussed from the point of view of orbital theory. The density functional theory method for structural optimization and accurate energy calculations and the extended Hückel method for detailed analysis of crystal orbital changes and interactions play complementary roles. Limitations of monometallic catalysts are noted. Therefore, a rational design of single atom alloy (SAA) catalysts is attempted. As a result, the effectiveness of the Pt1/Au(111) SAA catalyst for NOCM is theoretically proposed. On such an SAA surface, one would expect to find a single Pt monatomic site in a sea of inert Au atoms. This is desirable for both inhibiting overoxidation and promoting reductive elimination.

    DOI： 10.1021/jacs.2c08787

    Scopus

  • Toward Computational Screening of Bimetallic Alloys for Methane Activation: A Case Study of MgPt Alloy

    Yoshida M., Tsuji Y., Iguchi S., Nishiguchi H., Yamanaka I., Abe H., Kamachi T., Yoshizawa K.

    ACS Catalysis   12 ( 15 )   9458 - 9472   2022年8月

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    出版者・発行元：ACS Catalysis  

    CH4 is the main component of natural gas; there is a need for heterogeneous catalysts that can directly convert it into useful substances. On active metal surfaces, e.g., Pt surfaces, CH4 is sequentially dehydrogenated to CH or C. It is very difficult to obtain useful C2 products from them. We here present a catalytic informatics strategy with DFT calculations and databases to discover bimetallic alloy catalysts for selective methane coupling, which cannot be achieved with monometal catalysts. Considering two properties required for a methane conversion catalyst, i.e., reactivity and selectivity, alloy surfaces that allow the initial C-H bond cleavage reaction of methane to proceed and that stabilize CH2 and CH3 species more than CH and C species will be suitable catalysts for direct methane conversion. An exhaustive screening of alloys satisfying such conditions is carried out using density functional theory calculations. As a result, MgPt is predicted to be one of the most useful catalysts; on its surface, the activity of Pt is moderately suppressed due to Mg, and CH3 and CH2 species get more stable than CH and C species. The calculations predict that the C-C coupling reaction with the lowest activation barrier on the MgPt surface occurs for the pair of CH3 and CH2, producing the C2H5 adsorbed species; it becomes ethane if hydrogenated and ethylene if dehydrogenated. In addition, the optimal Mg/Pt ratio for the reaction is computationally explored, and it is found that the Mg/Pt ratio of 1:1 is the best. Eventually, experimental verification is carried out by actually synthesizing an alloy satisfying this ratio; the nonoxidative coupling reaction of methane molecules is tested in the presence of the MgPt catalyst, and the formation of C2 hydrocarbons as primary products is confirmed.

    DOI： 10.1021/acscatal.2c01601

    Scopus

  • Systematical study on the electronic properties of monoazaphenanthrene compounds by theoretical calculations and experimental observations

    Hamamoto N., Yamashita R., Arae S., Irie R., Kamachi T., Fujimoto H.

    Chemical Physics   552   2022年1月

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    出版者・発行元：Chemical Physics  

    Phenanthrene, the smallest phenacene molecule, has attracted attention since its discovery more than a century ago. Its mono-aza derivatives are also historical compounds and the best candidates for examining the effect of nitrogen atoms on the electronic structure. We used density functional theory to investigate the electronic properties of phenanthrene and a series of its mono-aza derivatives. The results of these calculations were discussed in compariton with experimental observations such as infrared spectra, absorption and emission spectra, and cyclic voltammograms. The two low-lying ππ* excited states of phenanthrene are discussed on the basis of the Lb and La states under Platt's nomenclature. Upon cursory inspection, similar assignments appeared to apply to the excited states of the monoazaphenanthrene compounds; however, the transition dipole moment indicated that simple assignments could not be applied to these compounds. Of the five mono-aza derivatives, benz[f]isoquinoline was an exception, and simple assignments could be applied.

    DOI： 10.1016/j.chemphys.2021.111370

    Scopus

  • Dynamic Kinetic Resolution of Azlactones via Phase-Transfer Catalytic Alcoholysis

    Wakafuji K., Iwasa S., Ouchida K.N., Cho H., Dohi H., Yamamoto E., Kamachi T., Tokunaga M.

    ACS Catalysis   11 ( 22 )   14067 - 14075   2021年11月

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    出版者・発行元：ACS Catalysis  

    Phase-transfer catalytic asymmetric alcoholysis of azlactones via dynamic kinetic resolution proceeded for a wide range of alcohols and azlactones, affording the corresponding α-chiral amino acid esters in up to 98% yield and up to 99:1 er. In addition, this catalytic system was also applied to the asymmetric alcoholysis of N-benzoyl amino acid hexafluoroisopropyl ester providing the desired product in good yield with high stereoselectivity (71% yield, 98:2 er). The catalyst loading could be reduced to 0.1 mol % without significant loss of stereoselectivity (turnover number = 411). Furthermore, a gram-scale reaction and transformations of the enantioenriched products involving hydrogenolysis, LAH-reduction, and Suzuki-Miyaura coupling reactions were successfully achieved. Detailed computational studies using a pseudotransition state (pseudo-TS) conformational search with ConFinder and density functional theory (DFT) calculations indicated a TS model that accounted for the origin of the stereoselectivity. In this TS model, water or alcohol molecules activate the azlactone substrate by H-bonding with the nitrogen atom, and concomitant accumulated weak interactions, including H-bonding interactions, C-H-π, and π-πinteractions, stabilize the TS, leading to the major enantiomer.

    DOI： 10.1021/acscatal.1c03076

    Scopus

  • Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc

    Hinuma Y., Mine S., Toyao T., Kamachi T., Shimizu K.I.

    Physical Chemistry Chemical Physics   23 ( 41 )   23768 - 23777   2021年11月

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    出版者・発行元：Physical Chemistry Chemical Physics  

    Spinel oxides are an important class of materials for heterogeneous catalysis including photocatalysis and electrocatalysis. The surface O vacancy formation energy (EOvac) is a critical quantity for catalyst performance because the surface of metal oxide catalysts often acts as a reaction site, for example, in the Mars-van Krevelen mechanism. However, experimental evaluation of EOvac is very challenging. We obtained the EOvac for (100), (110), and (111) surfaces of normal zinc-based spinel oxides ZnAl2O4, ZnGa2O4, ZnIn2O4, ZnV2O4, ZnCr2O4, ZnMn2O4, ZnFe2O4, and ZnCo2O4. The most stable surface is (100) for all compounds. The smallest EOvac for a surface is the largest in the (100) surface except for ZnCo2O4. For (100) and (110) surfaces, there is a good correlation, over all spinels, between the smallest EOvac for the surface and bulk formation energy, while the ionization potential correlates well in (111) surfaces. Machine learning over EOvac of all surface sites in all orientations and for all compounds to find the important factors, or descriptors, that decide the EOvac revealed that bulk and surface-dependent descriptors are the most important, namely the bulk formation energy, a Boolean descriptor of whether the surface is (111) or not, and the ionization potential, followed by geometrical descriptors that are different in each O site.

    DOI： 10.1039/d1cp03657b

    Scopus

  • Effect of oxygen vacancies on adsorption of small molecules on anatase and rutile TiO<inf>2</inf>surfaces: A frontier orbital approach

    Hamamoto N., Tatsumi T., Takao M., Toyao T., Hinuma Y., Shimizu K.I., Kamachi T.

    Journal of Physical Chemistry C   125 ( 7 )   3827 - 3844   2021年2月

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    出版者・発行元：Journal of Physical Chemistry C  

    Adsorption is a critical step in the initial stage of a catalytic reaction. Oxygen vacancies often become a central topic of discussion with respect to the reaction mechanism on metal oxide surfaces because oxygen vacancies change the surface electronic properties and affect the adsorption process. In this study, we use firstprinciples calculations and regression analyses to investigate the effect of oxygen vacancies on a metal oxide surface on the adsorption of small molecules. We adopt the anatase (101) and rutile (110) TiO2 surfaces as research targets. The calculation results show that the removal of an oxygen atom causes a large difference in the electronic structure due to the presence of two unpaired electrons. Our previous study showed that the adsorption energy of a defect-free surface is linearly correlated with the energy of the highest occupied molecular orbital for small adsorbed molecules. In the case of a defective anatase surface, we found that the energy of the lowest unoccupied molecular orbital also plays an important role in enhancing the adsorption of small molecules, especially those with an unpaired electron. Notably, our results demonstrate that hardness is a prime descriptor to explain the adsorption of various molecules by TiO2 surfaces.

    DOI： 10.1021/acs.jpcc.0c09614

    Scopus

  • Effect of Oxygen Vacancies on Adsorption of Small Molecules on Anatase and Rutile TiO2 Surfaces: A Frontier Orbital Approach 査読

    N. Hamamoto, T. Tatsumi, M. Takao, T. Toyao, Y. Hinuma, Shimizu, T. Kamachi

    The Journal of Physical Chemistry C   125   3827   2021年

  • Machine Learning for Catalysis Informatics: Recent Applications and Prospects 査読

    T. Toyao, Z. Maeno, S. Takakusagi, T. Kamachi, I. Takigawa, K. Shimizu

    ACS Catalysis   10   2260   2020年

  • Auto-Generation of Corrugated Nonpolar Stoichiometric Slab Models 査読

    Y. Hinuma, T. Kamachi, N. Hamamoto

    Materials Transactions   61   78   2020年

  • Changes in Surface Oxygen Vacancy Formation Energy at Metal/Oxide Perimeter Sites: A Systematic Study on Metal Nanoparticles Deposited on an In2O3(111) Support 査読

    Y. Hinuma, T. Toyao, N. Hamamoto, M. Takao, K. Shimizu, T. Kamachi

    The Journal of Physical Chemistry C   124   27621   2020年

  • Frontier Molecular Orbital Based Analysis of Solid?Adsorbate Interactions over Group 13 Metal Oxide Surfaces 査読

    C. Liu, Y. Li, M. Takao, T. Toyao, Z. Maeno, T. Kamachi, Y. Hinuma, I. Takigawa, K. Shimizu

    The Journal of Physical Chemistry C   124   15355   2020年

  • Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga2O3 and θ-Al2O3 査読

    Y. Hinuma, T. Kamachi, N. Hamamoto, M. Takao, T. Toyao, K. Shimizu

    The Journal of Physical Chemistry C   124   10509   2020年

  • Linear Correlations between Adsorption Energies and HOMO Levels for the Adsorption of Small Molecules on TiO2 Surfaces 査読

    T. Kamachi, T. Tatsumi, T. Toyao, Y. Hinuma, Z. Maeno, S. Takakusagi, S. Furukawa, I. Takigawa, K. Shimizu

    Journal of Physical Chemistry C   123   20988   2019年

  • Combined theoretical and experimental study on alcoholysis of amides on CeO2 surface: A catalytic interplay between Lewis acid and base sites 査読

    T. Kamachi, S. M. A. H. Siddiki, Y. Morita, Md. N. Rashes, K. Kon, T. Toyao, K. Shimizu, K. Yoshizawa

    Catalysis Today   303   256   2018年

  • Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces 査読

    Y. Hinuma, T. Toyao, T. Kamachi, Z. Maeno, S. Takakusagi, S. Furukawa, I. Takigawa, K. Shimizu

    Journal of Physical Chemistry C   122   29435   2018年

  • Dynamic Kinetic Resolution of N-Protected Amino Acid Esters via Phase-Transfer Catalytic Base Hydrolysis 査読

    E. Yamamoto, K. Wakafuji, Y. Furutachi, K. Kobayashi, T. Kamachi, M. Tokunaga

    ACS Catalysis   8   5708   2018年

  • TiO2-Supported Re as a General and Chemoselective Heterogeneous Catalyst for Hydrogenation of Carboxylic Acids to Alcohols 査読

    T. Toyao, S. M. A. H. Siddiki, A. S. Touchy, W. Onodera, K. Kon, Y. Morita, T. Kamachi, K. Yoshizawa, K. Shimizu

    Chemistry ? A European Journal   23   1001   2017年

  • メタン活性化を目指したインフォマティクス 査読

    蒲池高志、斎藤雅史、辻雄太、吉澤一成

    Journal of Computer Chemistry Japan   16   147   2017年

  • Thermally Induced Intra-Carboxyl Proton Shuttle in a Molecular Rack-and-Pinion Cascade Achieving Macroscopic Crystal Deformation 査読

    Y.-G. Huang, Y. Shiota, S.-Q. Su, S.-Q. Wu, Z.-S. Yao, G.-L. Li, S. Kanegawa, S. Kang, T. Kamachi, K. Yoshizawa, K. Ariga, O. Sato

    Angewandete Chemie International Edition   55   14628   2016年

  • Synthesis and Structure of a Water-soluble μ-η1:η1-N2 Dinuclear RuII Complex with a Polyamine Ligand 査読

    K. Yoshimoto, T. Yatabe, T. Matsumoto, A. Robertson, H. Nakai, H. Tanaka, T. Kamachi, Y. Shiota, K. Yoshizawa, K. Asazawa, H. Tanaka, Seiji Ogo

    Chemistry Letters   45   149   2016年

  • Intraprotein transmethylation via a CH3?Co(III) species in myoglobin reconstituted with a cobalt corrinoid complex 査読

    Y. Morita, K. Oohora, A. Sawada, K. Doitomi, J. Ohbayashi, T. Kamachi, K. Yoshizawa, Y. Hisaeda, T. Hayashi

    Dalton Transactions   45   3277   2016年

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

    Y. Morita, K. Oohora, E. Mizohata, A. Sawada, T. Kamachi, K. Yoshizawa, T. Inoue, T. Hayashi

    Inorganic Chemistry   55   1287   2016年

  • Low-Mode Conformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis 査読

    T. Kamachi, K. Yoshizawa

    Journal of Chemical Information and Modeling   56   347   2016年

  • Possible Peroxo State of the Dicopper Site of Particulate Methane Monooxygenase from Combined Quantum Mechanics and Molecular Mechanics Calculations 査読

    S. Itoyama, K. Doitomi, T. Kamachi, Y. Shiota, K. Yoshizawa

    Inorganic Chemistry   55   2771   2016年

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

    Y.-G. Huang, Y. Shiota, M.-Y. Wu, S.-Q. Su, Z.-S. Yao, S. Kang, S. Kanegawa, G.-L. Li, S.-Q. Wu, T. Kamachi, K. Yoshizawa, K. Ariga, M.-C. Hong, O. Sato

    Nature Communications   7   11564   2016年

  • Computational Mutation Study of the Roles of Catalytic Residues in Coenzyme B12-Dependent Diol Dehydratase 査読

    K. Doitomi, T. Kamachi, T. Toraya, K. Yoshizawa

    Bulletin of the Chemical Society of Japan   89   955   2016年

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

    T. Kamachi, M. Miyanishi, K. Yoshizawa

    ACS Symposium Series   1238   473   2016年

  • Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex 査読

    S.-Q. Su, T. Kamachi, Z.-S. Yao, Y.-G. Huang, Y. Shiota, K. Yoshizawa, N. Azuma, Y. Miyazaki, M. Nakano, G. Maruta, S. Takeda, S. Kang, S. Kanegawa, O. Sato

    Nature Communications   6   8810   2015年

  • Selective carbon dioxide adsorption of ε-Keggin-type zincomolybdate-based purely inorganic 3D frameworks 査読

    M. Sadakane, S.-i. Noro, T. Murayama, T. Kamachi, K. Yoshizawa, W. Ueda

    Journal of Materials Chemistry A   3   746   2015年

  • Computational Exploration of the Mechanism of the Hydrogenation Step of the Anthraquinone Process for Hydrogen Peroxide Production 査読

    T. Kamachi, T. Ogata, E. Mori, K. Iura, N. Okuda, M. Nagata, K. Yoshizawa

    The Journal of Physical Chemistry C   119   8748   2015年

  • Formation and nitrile hydrogenation performance of Ru nanoparticles on a K-doped Al2O3 surface 査読

    S. Muratsugu, S. Kityakarn, F. Wang, N. Ishiguro, T. Kamachi, K. Yoshizawa, O. Sekizawa, T. Uruga, M. Tada

    Physical Chemistry Chemical Physics   17   24791   2015年

  • Molecular Motor-Driven Abrupt Anisotropic Shape Change in a Single Crystal of a Ni Complex 査読

    Z.-S. Yao, M. Mito, T. Kamachi, Y. Shiota, K. Yoshizawa, N. Azuma, Y. Miyazaki, K. Takahashi, K. Zhang, T. Nakanishi, S. Kang, S. Kanegawa, O. Sato

    Nature Chemistry   6   1079   2014年

  • Enantioselective Alkylation by Binaphthyl Chiral Phase-Transfer Catalysts: A DFT-Based Conformational Analysis 査読

    T. Kamachi, K. Yoshizawa

    Organic Letters   16   472   2014年

  • Computational Mutation Design of Diol Dehydratase: Catalytic Ability toward Glycerol beyond the Wild-Type Enzyme 査読

    K. Doitomi, H. Tanaka, T. Kamachi, T. Toraya, K. Yoshizawa

    Bulletin of the Chemical Society of Japan   87   950   2014年

  • Oxidation of Silanes to Silanols on Pd Nanoparticles: H2 Desorption Accelerated by Surface Oxygen Atom 査読

    T. Kamachi, K. Shimizu, D. Yoshihiro, K. Igawa, K. Tomooka, K. Yoshizawa

    The Journal of Physical Chemistry C   117   22967   2013年

  • Hydrolytic Enantioselective Production of Cyclic Dienyl Esters and a β-Diketone with Chiral Phase-Transfer Catalysts 査読

    E. Yamamoto, D. Gokuden, A. Nagai, T. Kamachi, K. Yoshizawa, A. Hamasaki, T. Ishida, M. Tokunaga

    Organic Letters   14   6178   2012年

  • Initial step of B12-dependent enzymatic catalysis: energetic implications regarding involvement of the one-electron-reduced form of adenosylcobalamin cofactor 査読

    P. M. Kozlowski, T. Kamachi, M. Kumar, K. Yoshizawa

    Journal of Biological Inorganic Chemistry   17   293   2012年

  • Naphthalene and Anthracene Complexes Sandwiched by Two Cp*FeI Fragments: Strong Electronic Coupling Between the FeI Centers 査読

    T. Hatanaka, Y. Ohki, T. Kamachi, T. Nakayama, K. Yoshizawa, M. Katada, and K. Tatsumi

    Chemistry-An Asian Journal   7   1231   2012年

  • Substrate Specificity of Fluoroacetate Dehalogenase: An Insight from Crystallographic Analysis, Fluorescence Spectroscopy, and Theoretical Computations 査読

    T. Nakayama, T. Kamachi, K. Jitsumori, R. Omi, K. Hirotsu, N. Esaki, T. Kurihara, K. Yoshizawa

    Chemistry ? A European Journal   18   8392   2012年

  • Reductive elimination pathway for homocysteine to methionine conversion in cobalamin-dependent methionine synthase 査読

    P. M. Kozlowski, T. Kamachi, M. Kumar, K. Yoshizawa

    Journal of Biological Inorganic Chemistry   17   611   2012年

  • A new understanding on how heme metabolism occurs in heme oxygenase: water-assisted oxo mechanism 査読

    T. Kamachi, T. Nishimi, K. Yoshizawa

    Dalton Transactions   41   11642   2012年

  • Surface Oxygen Atom as a Cooperative Ligand in Pd Nanoparticle Catalysis for Selective Hydration of Nitriles to Amides in Water: Experimental and Theoretical Studies 査読

    K. Shimizu, T. Kubo, A. Satsuma, T. Kamachi, K. Yoshizawa

    ACS Catalysis   2   2467   2012年

  • Inactivation Mechanism of Glycerol Dehydration by Diol Dehydratase from Combined Quantum Mechanical/Molecular Mechanical Calculations 査読

    K. Doitomi, T. Kamachi, T. Toraya, K. Yoshizawa

    Biochemistry   51   9202   2012年

  • Mechanistic Study on the Production of Hydrogen Peroxide in the Anthraquinone Process 査読

    T. Nishimi, T. Kamachi, K. Kato, T. Kato, and K. Yoshizawa

    European Journal of Organic Chemistry   22   4113   2011年

  • Catalytic Roles of the Metal Ion in the Substrate-Binding Site of Coenzyme B12-Dependent Diol Dehydratase 査読

    T. Kamachi, K. Doitomi, M. Takahata, T. Toraya, and K. Yoshizawa

    Inorganic Chemistry   50   2944   2011年

  • Generation of Adenosyl Radical from S-Adenosylmethionine (SAM) in Biotin Synthase 査読

    T. Kamachi, T. Kouno, K. Doitomi, K. Yoshizawa

    Journal of Inorganic Biochemistry   105   850   2011年

  • Theoretical Analysis of the Diradical Nature of Adenosylcobalamin Cofactor?Tyrosine Complex in B12-Dependent Mutases: Inspiring PCET-Driven Enzymatic Catalysis 査読

    P. M. Kozlowski, T. Kamachi, M. Kumar, T. Nakayama, K. Yoshizawa

    The Journal of Physical Chemistry B   114   5928   2010年

  • The Catalytic Mechanism of Fluoroacetate Dehalogenase: Computational Exploration of the Biological Dehalogenation 査読

    T. Kamachi, T. Nakayama, O. Shitamichi, K. Jitsumori, T. Kurihara, N. Esaki, K. Yoshizawa

    Chemistry ? A European Journal   15   7394   2009年

  • What is the Identity of the Metal Ions in the Active Sites of Coenzyme B12-Dependent Diol Dehydratase? A Computational Mutation Analysis 査読

    T. Kamachi, M. Takahata, T. Toraya, K. Yoshizawa

    The Journal of Physical Chemistry B   113   8435   2009年

  • Mechanism and Kinetics of Cyanide Destruction by Ferrate 査読

    T. Kamachi, T. Nakayama, K. Yoshizawa

    Bulletin of the Chemical Society of Japan   81   1212   2008年

  • Theoretical Study of the Direct Synthesis of H2O2 on Pd and Pd/Au Surfaces 査読

    A. Staykov, T. Kamachi, T. Ishihara, K. Yoshizawa

    The Journal of Physical Chemistry C   112   19501   2008年

  • Combined Experimental and Theoretical Approach to Understand the Reactivity of a Mononuclear Cu(II)?Hydroperoxo Complex in Oxygenation Reactions 査読

    T. Kamachi, Y.-M. Lee, T. Nishimi, J. Cho, K. Yoshizawa, W. Nam

    The Journal of Physical Chemistry A   112   13102   2008年

  • Does Cob(II)alamin Act as a Conductor in Coenzyme B12 Dependent Mutases? 査読

    P. M. Kozlowski, T. Kamachi, T. Toraya, K. Yoshizawa

    Angewandete Chemie International Edition   46   980   2007年

  • Experimental and Theoretical Evidence for Nonheme Iron(III) Alkylperoxo Species as Sluggish Oxidants in Oxygenation Reactions 査読

    M. S. Seo, T. Kamachi, T. Kouno, K. Murata, M. J. Park, K. Yoshizawa, W. Nam

    Angewandete Chemie International Edition   46   2291   2007年

  • Vibronic Interaction in Metalloporphyrin π?Anion Radicals 査読

    K. Yoshizawa, T. Nakayama, T. Kamachi, P. M. Kozlowski

    The Journal of Physical Chemistry A   111   852   2007年

  • Computational Mutation Analysis of Hydrogen Abstraction and Radical Rearrangement Steps in the Catalysis of Coenzyme B12-Dependent Diol Dehydratase 査読

    T. Kamachi, T. Toraya, K. Yoshizawa

    Chemistry ? A European Journal   13   7864   2007年

  • How Axial Ligands Control the Reactivity of High-Valent Iron(IV)?Oxo Porphyrin π-Cation Radicals in Alkane Hydroxylation: A Computational Study 査読

    T. Kamachi, T. Kouno, W. Nam, K. Yoshizawa

    Journal of Inorganic Biochemistry   100   751   2006年

  • Catalytic Mechanism of Dopamine β-Monooxygenase Mediated by Cu(III)?Oxo 査読

    K. Yoshizawa, N. Kihara, T. Kamachi, Y. Shiota

    Inorganic Chemistry   45   3034   2006年

  • Water-Assisted Oxo Mechanism for Heme Metabolism 査読

    T. Kamachi and K. Yoshizawa

    Journal of the American Chemical Society   127   10686   2005年

  • Participation of Multioxidants in the pH Dependence of the Reactivity of Ferrate(VI) 査読

    T. Kamachi, T. Kouno, and K. Yoshizawa

    The Journal of Organic Chemistry   70   4380   2005年

  • Computational Exploration of the Catalytic Mechanism of Dopamine β-Monooxygenase: Modeling of its Mononuclear Copper Active Sites 査読

    T. Kamachi, N. Kihara, Y. Shiota, and K. Yoshizawa

    Inorganic Chemistry   44   4226   2005年

  • Catalytic Roles of Active-Site Amino Acid Residues of Coenzyme B12-Dependent Diol Dehydratase: Protonation State of Histidine and Pull Effect of Glutamate 査読

    T. Kamachi, T. Toraya, and K. Yoshizawa

    Journal of the American Chemical Society   126   16207   2004年

  • How Heme Metabolism Occurs in Heme Oxygenase: Computational Study of Oxygen Donation Ability of the Oxo and Hydroperoxo Species 査読

    T. Kamachi, A. F. Shestakov, and K. Yoshizawa

    Journal of the American Chemical Society   126   3672   2004年

  • A Theoretical Study of Reactivity and Regioselectivity in the Hydroxylation of Adamantane by Ferrate(VI) 査読

    Y. Shiota, N. Kihara, T. Kamachi, and K. Yoshizawa

    The Journal of Organic Chemistry   68   3958   2003年

  • Mechanistic Proposals for Direct Benzene Hydroxylation over Fe-ZSM-5 Zeolite 査読

    K. Yoshizawa, Y. Shiota, and T. Kamachi

    Journal of Physical Chemistry B   107   11404   2003年

  • Does the Hydroperoxo Species of Cytochrome P450 Participate in Olefin Epoxidation with the Main Oxidant, Compound I? Criticism from Density Functional Theory Calculations 査読

    T. Kamachi, Y. Shiota, T. Ohta, and K. Yoshizawa

    Bulletin of the Chemical Society of Japan   76   721   2003年

  • Theoretical Study on the Mechanism of Camphor Hydroxylation by Compound I of Cytochrome P450 査読

    T. Kamachi and K. Yoshizawa

    Journal of the American Chemical Society   125   4652   2003年

  • Theoretical Study on the Mechanism of Catalysis of Coenzyme B12-Dependent Diol Dehydratase 査読

    M. Eda, T. Kamachi, K. Yoshizawa, and T. Toraya

    Bulletin of the Chemical Society of Japan   75   1469   2002年

  • Energetic Feasibility of Hydrogen Abstraction and Recombination in Coenzyme B12-Dependent Diol Dehydratase Reaction 査読

    T. Toraya, M. Eda, T. Kamachi, and K. Yoshizawa

    Journal of Biochemistry   130   865   2001年

  • A Theoretical Study of Alcohol Oxidation by Ferrate 査読

    T. Ohta, T. Kamachi, Y. Shiota, and K. Yoshizawa

    Journal of Organic Chemistry   66   4122   2001年

  • A Theoretical Study of the Dynamic Behavior of Alkane Hydroxylation by a Compound I Model of Cytochrome P450 査読

    K. Yoshizawa, T. Kamachi, and Y. Shiota

    Journal of the American Chemical Society   123   9806   2001年

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書籍等出版物

  • Recent Advances in Density Functional Theory (DFT) and Informatics Studies on Metal Oxide Surfaces

    Kamachi T., Hinuma Y., Hamamoto N.

    Crystalline Metal Oxide Catalysts  2022年1月  （ ISBN:9789811950124 ）

    　詳細を見る

    DFT calculations, which can simulate molecular adsorption and chemical reactions on solid surfaces at the atomic level, have become widely used with the rapid evolution of computers. Recently, catalysis informatics, which aims to accelerate catalyst developments by constructing a database that compiles a vast amount of various data obtained from automated high-throughput DFT calculations, has been attracting increasing attention. In this chapter, we review the researches that have been performed on DFT-based descriptors, which are a key to catalytic informatics on metal oxide surfaces, and introduce our statistical analysis of molecular adsorption based on the frontier orbital theory. We will also describe our algorithm for automated modeling metal oxide surfaces, which is indispensable for high-throughput DFT calculations.

    DOI： 10.1007/978-981-19-5013-1_13

    Scopus

担当授業科目（学内）

  • 2022年度   基礎物理学

  • 2022年度   物理学Ⅰ

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  • 2021年度   科学実験入門

  • 2021年度   基礎物理学

  • 2021年度   化学実験

  • 2021年度   物理学Ⅰ

  • 2021年度   固体物質工学

  • 2021年度   生命環境化学ゼミナールⅠ

  • 2021年度   生命環境化学ゼミナールⅡ

  • 2021年度   卒業研究

  • 2021年度   化学物理学特論

  • 2020年度   物理学Ⅰ

  • 2020年度   基礎物理学

  • 2020年度   化学実験

  • 2020年度   科学実験入門

  • 2020年度   固体物質工学

  • 2020年度   生命環境化学ゼミナールⅠ

  • 2020年度   生命環境化学ゼミナールⅡ

  • 2020年度   卒業研究

  • 2020年度   化学物理学特論

  • 2019年度   科学実験入門

  • 2019年度   基礎物理学

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  • 2019年度   物理学Ⅰ

  • 2019年度   コンピュータ言語

  • 2019年度   工学概論

  • 2019年度   生命環境科学ゼミナールⅠ

  • 2019年度   生命環境科学ゼミナールⅡ

  • 2019年度   卒業研究

  • 2019年度   化学物理学特論

  • 2018年度   科学実験入門

  • 2018年度   基礎物理学

  • 2018年度   物理学Ⅰ

  • 2018年度   化学実験

  • 2018年度   コンピュータ言語

  • 2018年度   生命環境科学ゼミナールⅠ

  • 2018年度   生命環境科学ゼミナールⅡ

  • 2018年度   卒業研究

  • 2018年度   化学物理学特論

  • 2017年度   科学実験入門

  • 2017年度   基礎物理学

  • 2017年度   物理学Ⅰ

  • 2017年度   化学実験

  • 2017年度   生命環境科学ゼミナールⅠ

  • 2017年度   生命環境科学ゼミナールⅡ

  • 2017年度   化学物理学特論

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