研究者詳細 - 蒲池　高志

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

連絡先

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

　詳細を見る

researchmap
京都大学工学研究科分子工学

- 2002年

　詳細を見る

国名：日本国

researchmap
京都大学工学部工業化学

- 2000年

　詳細を見る

国名：日本国

researchmap

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

　詳細を見る

researchmap
九州大学先導物質化学研究所助教

2010年

　詳細を見る

researchmap
九州大学先導物質化学研究所特任助教

2007年

　詳細を見る

researchmap
九州大学先導物質化学研究所特任助手

2005年

　詳細を見る

researchmap
科学技術振興機構研究員

2004年

　詳細を見る

researchmap

所属学協会

日本化学会

　詳細を見る

researchmap
触媒学会

　詳細を見る

researchmap
分子科学会

　詳細を見る

researchmap

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

　詳細を見る

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

　詳細を見る

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

　詳細を見る

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

　詳細を見る

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

　詳細を見る

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

　詳細を見る

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
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年

　詳細を見る

出版者・発行元：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年10月

　詳細を見る

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

　詳細を見る

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

　詳細を見る

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

　詳細を見る

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

　詳細を見る

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

　詳細を見る

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
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
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
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
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
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
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
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
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
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
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
Water-Assisted Oxo Mechanism for Heme Metabolism 査読

T. Kamachi and K. Yoshizawa

Journal of the American Chemical Society 127 10686 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
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
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
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

▼全件表示

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）

2023年度科学実験入門
2023年度基礎物理学
2023年度生命環境化学概論
2023年度物理化学Ⅰ
2023年度物理学Ⅰ
2023年度コンピュータ言語
2023年度固体物質工学
2023年度生命環境化学ゼミナールⅠ
2023年度生命環境化学ゼミナールⅡ
2023年度物理学実験
2023年度卒業研究
2023年度化学物理学特論
2022年度基礎物理学
2022年度物理学Ⅰ
2022年度科学実験入門
2022年度化学実験
2022年度コンピュータ言語
2022年度固体物質工学
2022年度生命環境化学ゼミナールⅠ
2022年度生命環境化学ゼミナールⅡ
2022年度卒業研究
2022年度化学物理学特論
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
2019年度化学実験
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

▼全件表示