Updated on 2024/06/07

写真a

 
KAMACHI Takashi
 
Organization
Faculty of Engineering Department of Life, Environment and Applied Chemistry Professor
Graduate School of Engineering Doctor's Course Material Science and Production Engineering Professor
Graduate School of Engineering Master's program Life, Environment and Applied Chemistry Professor
Title
Professor
Contact information
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Research Areas

  • Others / Others

Education

  • Kyushu University

    - 2003

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  • Kyoto University

    - 2002

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    Country： Japan

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  • Kyoto University   Faculty of Engineering

    - 2000

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    Country： Japan

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Research History

  • Fukuoka Institute of Technology   Faculty of Engineering   Professor

    2020.4

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  • Kyushu University   Institute for Materials Chemistry and Engineering   Assistant Professor

    2010

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  • Kyushu University   Institute for Materials Chemistry and Engineering

    2007

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  • Kyushu University   Institute for Materials Chemistry and Engineering

    2005

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  • 科学技術振興機構研究員

    2004

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Professional Memberships

Papers

  • 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   2023.12

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    Publisher：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   2023.11

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    Publisher：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   2023.8

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    Publisher：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   2023.7

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    Publisher：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   2023.6

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    Publisher：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 )   2023.5

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    Publisher：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

  • Catalytic Asymmetric Transformation of Ester Group with Water and Alcohol as Nucleophiles

    Yamamoto E., Kamachi T., Tokunaga M.

    Yuki Gosei Kagaku Kyokaishi/Journal of Synthetic Organic Chemistry   81 ( 8 )   798 - 808   2023

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    Publisher：Yuki Gosei Kagaku Kyokaishi/Journal of Synthetic Organic Chemistry  

    An ester group is one of ubiquitous and important functional groups in the field of organic chemistry. Stereoselective transformations of substrates having ester groups using artificial catalysts such as metal complexes and organocatalysts have been developed such as 1,4–addition of α,β –unsaturated esters and functionalizations at α –carbon of esters. However, stereoselective transformations of the ester group itself have been still highly limited. Hydrolase–catalyzed asymmetric hydrolysis of esters, which is a basic and important reaction categorized as the latter reaction type, has long been studied, and widely used from the lab scale to the industrial scale synthesis. However, enzymatic reactions generally have several issues such as their low specific activity and high cost. Under these circumstances, we hypothesized that stereoselective base hydrolysis of esters would be achieved by using liquid–liquid biphasic system with chiral onium salt catalysts. Herein, we describe the asymmetric base hydrolysis of esters using chiral onium salt catalysts derived from Cinchona alkaloids and chiral amino acids as well as the related dynamic kinetic resolution of azlactones via phase–transfer catalytic base alcoholysis. In addition, we also demonstrated the computational investigations using ConFinder program with pseudo–transition state conformational search (PTSCS) method.

    DOI： 10.5059/YUKIGOSEIKYOKAISHI.81.798

    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   2022.10

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    Publisher：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   2022.8

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    Publisher：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   2022.1

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    Publisher：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   2021.11

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    Publisher：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   2021.11

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    Publisher：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   2021.2

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    Publisher：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 Reviewed

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

    The Journal of Physical Chemistry C   125   3827   2021

  • Auto-Generation of Corrugated Nonpolar Stoichiometric Slab Models Reviewed

    Y. Hinuma, T. Kamachi, N. Hamamoto

    Materials Transactions   61   78   2020

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

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

    The Journal of Physical Chemistry C   124   27621   2020

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

    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

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

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

    The Journal of Physical Chemistry C   124   10509   2020

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

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

    ACS Catalysis   10   2260   2020

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

    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

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

    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

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

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

    Journal of Physical Chemistry C   122   29435   2018

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

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

    ACS Catalysis   8   5708   2018

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

    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

  • メタン活性化を目指したインフォマティクス Reviewed

    蒲池高志、斎藤雅史、辻雄太、吉澤一成

    Journal of Computer Chemistry Japan   16   147   2017

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

    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

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

    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

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

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

    Dalton Transactions   45   3277   2016

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

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

    Inorganic Chemistry   55   1287   2016

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

    T. Kamachi, K. Yoshizawa

    Journal of Chemical Information and Modeling   56   347   2016

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

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

    Inorganic Chemistry   55   2771   2016

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

    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

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

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

    Bulletin of the Chemical Society of Japan   89   955   2016

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

    T. Kamachi, M. Miyanishi, K. Yoshizawa

    ACS Symposium Series   1238   473   2016

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

    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

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

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

    Journal of Materials Chemistry A   3   746   2015

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

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

    The Journal of Physical Chemistry C   119   8748   2015

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

    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

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

    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

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

    T. Kamachi, K. Yoshizawa

    Organic Letters   16   472   2014

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

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

    Bulletin of the Chemical Society of Japan   87   950   2014

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

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

    The Journal of Physical Chemistry C   117   22967   2013

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

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

    Organic Letters   14   6178   2012

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

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

    Journal of Biological Inorganic Chemistry   17   293   2012

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

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

    Chemistry-An Asian Journal   7   1231   2012

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

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

    Chemistry ? A European Journal   18   8392   2012

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

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

    Journal of Biological Inorganic Chemistry   17   611   2012

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

    T. Kamachi, T. Nishimi, K. Yoshizawa

    Dalton Transactions   41   11642   2012

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

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

    ACS Catalysis   2   2467   2012

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

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

    Biochemistry   51   9202   2012

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

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

    European Journal of Organic Chemistry   22   4113   2011

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

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

    Inorganic Chemistry   50   2944   2011

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

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

    Journal of Inorganic Biochemistry   105   850   2011

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

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

    The Journal of Physical Chemistry B   114   5928   2010

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

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

    Chemistry ? A European Journal   15   7394   2009

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

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

    The Journal of Physical Chemistry B   113   8435   2009

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

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

    The Journal of Physical Chemistry A   112   13102   2008

  • Mechanism and Kinetics of Cyanide Destruction by Ferrate Reviewed

    T. Kamachi, T. Nakayama, K. Yoshizawa

    Bulletin of the Chemical Society of Japan   81   1212   2008

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

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

    The Journal of Physical Chemistry C   112   19501   2008

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

    T. Kamachi, T. Toraya, K. Yoshizawa

    Chemistry ? A European Journal   13   7864   2007

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

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

    Angewandete Chemie International Edition   46   980   2007

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

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

    Angewandete Chemie International Edition   46   2291   2007

  • Vibronic Interaction in Metalloporphyrin π?Anion Radicals Reviewed

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

    The Journal of Physical Chemistry A   111   852   2007

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

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

    Inorganic Chemistry   45   3034   2006

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

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

    Journal of Inorganic Biochemistry   100   751   2006

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

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

    The Journal of Organic Chemistry   70   4380   2005

  • Water-Assisted Oxo Mechanism for Heme Metabolism Reviewed

    T. Kamachi and K. Yoshizawa

    Journal of the American Chemical Society   127   10686   2005

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

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

    Inorganic Chemistry   44   4226   2005

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

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

    Journal of the American Chemical Society   126   16207   2004

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

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

    Journal of the American Chemical Society   126   3672   2004

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

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

    Journal of Physical Chemistry B   107   11404   2003

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

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

    Bulletin of the Chemical Society of Japan   76   721   2003

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

    T. Kamachi and K. Yoshizawa

    Journal of the American Chemical Society   125   4652   2003

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

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

    The Journal of Organic Chemistry   68   3958   2003

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

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

    Bulletin of the Chemical Society of Japan   75   1469   2002

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

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

    Journal of Biochemistry   130   865   2001

  • A Theoretical Study of Alcohol Oxidation by Ferrate Reviewed

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

    Journal of Organic Chemistry   66   4122   2001

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

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

    Journal of the American Chemical Society   123   9806   2001

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Books

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

    Kamachi T., Hinuma Y., Hamamoto N.

    Crystalline Metal Oxide Catalysts  2022.1  （ ISBN:9789811950124 ）

    　More details

    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

Teaching Experience (On-campus)

  • 2023   Introduction to Scientific Experiments

  • 2023   Basic Physics

  • 2023   Introduction to Life, Environment and Applied Chemistry

  • 2023   Physical Chemistry I

  • 2023   Physics I

  • 2023   Computer Programming

  • 2023   Solid Material Engineering

  • 2023   Seminar Ⅰ for life environment and

  • 2023   Seminar Ⅱ for life environment and

  • 2023   Physics Laboratory

  • 2023   Graduation Study

  • 2023   Advanced Chemical Physics

  • 2022   Basic Physics

  • 2022   Physics I

  • 2022   Introduction to Scientific Experiments

  • 2022   Chemistry Experiments

  • 2022   Computer Programming

  • 2022   Solid Material Engineering

  • 2022   Seminar Ⅰ for life environment and

  • 2022   Seminar Ⅱ for life environment and

  • 2022   Graduation Study

  • 2022   Advanced Chemical Physics

  • 2021   Introduction to Scientific Experiments

  • 2021   Basic Physics

  • 2021   Chemistry Experiments

  • 2021   Physics I

  • 2021   Solid Material Engineering

  • 2021   Seminar Ⅰ for life environment and

  • 2021   Seminar Ⅱ for life environment and

  • 2021   Graduation Study

  • 2021   Advanced Chemical Physics

  • 2020   Physics I

  • 2020   Basic Physics

  • 2020   Chemistry Experiments

  • 2020   Introduction to Scientific Experiments

  • 2020   Solid Material Engineering

  • 2020   Seminar Ⅰ for life environment and

  • 2020   Seminar Ⅱ for life environment and

  • 2020   Graduation Study

  • 2020   Advanced Chemical Physics

  • 2019   Introduction to Scientific Experiments

  • 2019   Basic Physics

  • 2019   Chemistry Experiments

  • 2019   Physics I

  • 2019   Computer Programming

  • 2019   工学概論

  • 2019   Seminar for Life and Environmental

  • 2019   Seminar for Life and Environmental

  • 2019   Graduation Study

  • 2019   Advanced Chemical Physics

  • 2018   Introduction to Scientific Experiments

  • 2018   Basic Physics

  • 2018   Physics I

  • 2018   Chemistry Experiments

  • 2018   Computer Programming

  • 2018   Seminar for Life and Environmental

  • 2018   Seminar for Life and Environmental

  • 2018   Graduation Study

  • 2018   Advanced Chemical Physics

  • 2017   Introduction to Scientific Experiments

  • 2017   Basic Physics

  • 2017   Physics I

  • 2017   Chemistry Experiments

  • 2017   Seminar for Life and Environmental

  • 2017   Seminar for Life and Environmental

  • 2017   Advanced Chemical Physics

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