Search Results - "Kamachi, Takashi"

Machine Learning for Catalysis Informatics: Recent Applications and Prospects by Toyao, Takashi, Maeno, Zen, Takakusagi, Satoru, Kamachi, Takashi, Takigawa, Ichigaku, Shimizu, Ken-ichi

“…The discovery and development of catalysts and catalytic processes are essential components to maintaining an ecological balance in the future. Recent…”
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Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces by Hinuma, Yoyo, Toyao, Takashi, Kamachi, Takashi, Maeno, Zen, Takakusagi, Satoru, Furukawa, Shinya, Takigawa, Ichigaku, Shimizu, Ken-ichi

“…The surface oxygen vacancy formation energy (E Ovac) is an important parameter in determining the catalytic activity of metal oxides. Estimating these energies…”
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Theoretical Mechanistic Investigation of the Dynamic Kinetic Resolution of N‑Protected Amino Acid Esters using Phase-Transfer Catalysts by Yamamoto, Eiji, Kobayashi, Kaoru, Wakafuji, Kodai, Kamachi, Takashi, Tokunaga, Makoto

“…A detailed theoretical mechanistic investigation on the dynamic kinetic resolution of N-protected amino acid esters using phase-transfer catalysts is…”
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Auto-Generation of Corrugated Nonpolar Stoichiometric Slab Models by Hinuma, Yoyo, Kamachi, Takashi, Hamamoto, Nobutsugu

“…Modelling of nonpolar surfaces is indispensable for first principles calculations to understand key surface properties, such as the surface energy and band…”
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Automated Identification of Facet Pair Orientations by Hinuma, Yoyo, Kamachi, Takashi, Hamamoto, Nobutsugu

“…Screening of surfaces that spontaneously reconstruct is important when investigating realistic surfaces. Evaluating the surface energy after macroscopic…”
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Concepts of Computational Approach to Explore Heterogeneous Catalysts for Direct Methane Conversion by Tsuji, Yuta, Yoshida, Masataka, Yoshizawa, Kazunari, Kamachi, Takashi

“…The nonoxidative coupling of methane has attracted much attention because it yields two useful products: ethane and hydrogen. However, low conversion at low…”
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Enantioselective Alkylation by Binaphthyl Chiral Phase-Transfer Catalysts: A DFT-Based Conformational Analysis by Kamachi, Takashi, Yoshizawa, Kazunari

“…A conformational search method based on the density functional theory (DFT) was successfully applied to explore a mechanism for the highly enantioselective…”
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Changes in Surface Oxygen Vacancy Formation Energy at Metal/Oxide Perimeter Sites: A Systematic Study on Metal Nanoparticles Deposited on an In2O3(111) Support by Hinuma, Yoyo, Toyao, Takashi, Hamamoto, Nobutsugu, Takao, Motoshi, Shimizu, Ken-ichi, Kamachi, Takashi

“…Metal/oxide support perimeter sites can provide unique properties because the local environment on the support surface is changed by the nearby metal. This…”
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Effect of Oxygen Vacancies on Adsorption of Small Molecules on Anatase and Rutile TiO2 Surfaces: A Frontier Orbital Approach by Hamamoto, Nobutsugu, Tatsumi, Toshinobu, Takao, Motoshi, Toyao, Takashi, Hinuma, Yoyo, Shimizu, Ken-ichi, Kamachi, Takashi

“…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…”
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Theoretical Study of the Direct Synthesis of H2O2 on Pd and Pd/Au Surfaces by Staykov, Aleksandar, Kamachi, Takashi, Ishihara, Tatsumi, Yoshizawa, Kazunari

“…The direct synthesis of hydrogen peroxide on Pd and Pd/Au catalysts was investigated with first-principle DFT methods for periodic two-dimensional surfaces. A…”
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Molecular motor-driven abrupt anisotropic shape change in a single crystal of a Ni complex by Yao, Zi-Shuo, Mito, Masaki, Kamachi, Takashi, Shiota, Yoshihito, Yoshizawa, Kazunari, Azuma, Nobuaki, Miyazaki, Yuji, Takahashi, Kazuyuki, Zhang, Kuirun, Nakanishi, Takumi, Kang, Soonchul, Kanegawa, Shinji, Sato, Osamu

“…Many molecular machines with controllable molecular-scale motors have been developed. However, transmitting molecular movement to the macroscopic scale remains…”
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Possible Peroxo State of the Dicopper Site of Particulate Methane Monooxygenase from Combined Quantum Mechanics and Molecular Mechanics Calculations by Itoyama, Shuhei, Doitomi, Kazuki, Kamachi, Takashi, Shiota, Yoshihito, Yoshizawa, Kazunari

“…Enzymatic methane hydroxylation is proposed to efficiently occur at the dinuclear copper site of particulate methane monooxygenase (pMMO), which is an integral…”
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Systematical study on the electronic properties of monoazaphenanthrene compounds by theoretical calculations and experimental observations by Hamamoto, Nobutsugu, Yamashita, Rika, Arae, Sachie, Irie, Ryo, Kamachi, Takashi, Fujimoto, Hitoshi

“…[Display omitted] •Phenanthrene and its mono-aza derivatives are systematically investigated.•Experimentally and theoretically obtained electronic properties…”
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Toward Computational Screening of Bimetallic Alloys for Methane Activation: A Case Study of MgPt Alloy by Yoshida, Masataka, Tsuji, Yuta, Iguchi, Shoji, Nishiguchi, Hikari, Yamanaka, Ichiro, Abe, Hideki, Kamachi, Takashi, Yoshizawa, Kazunari

“…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…”
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Mechanistic Study on the Production of Hydrogen Peroxide in the Anthraquinone Process by Nishimi, Tomonori, Kamachi, Takashi, Kato, Kenji, Kato, Tomio, Yoshizawa, Kazunari

“…Hydrogen peroxide is produced from hydrogen gas and air in industry by using the anthraquinone process. The mechanism for the production of hydrogen peroxide…”
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Computational Exploration of the Mechanism of the Hydrogenation Step of the Anthraquinone Process for Hydrogen Peroxide Production by Kamachi, Takashi, Ogata, Tatsunobu, Mori, Eiichirou, Iura, Katsuhiro, Okuda, Norikazu, Nagata, Masaki, Yoshizawa, Kazunari

“…Hydrogen peroxide is produced commercially by the sequential hydrogenation and oxidation of anthraquinone (AQ) and tetrahydroanthraquinone (THAQ). The…”
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Dynamic Kinetic Resolution of Azlactones via Phase-Transfer Catalytic Alcoholysis by Wakafuji, Kodai, Iwasa, Satsuki, Ouchida, Kina N, Cho, Hyemin, Dohi, Hirotsugu, Yamamoto, Eiji, Kamachi, Takashi, Tokunaga, Makoto

“…Phase-transfer catalytic asymmetric alcoholysis of azlactones via dynamic kinetic resolution proceeded for a wide range of alcohols and azlactones, affording…”
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Dynamic Kinetic Resolution of N‑Protected Amino Acid Esters via Phase-Transfer Catalytic Base Hydrolysis by Yamamoto, Eiji, Wakafuji, Kodai, Furutachi, Yuho, Kobayashi, Kaoru, Kamachi, Takashi, Tokunaga, Makoto

“…Asymmetric base hydrolysis of α-chiral esters with synthetic small-molecule catalysts is described. Quaternary ammonium salts derived from quinine were used as…”
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Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex by Su, Sheng-Qun, Kamachi, Takashi, Yao, Zi-Shuo, Huang, You-Gui, Shiota, Yoshihito, Yoshizawa, Kazunari, Azuma, Nobuaki, Miyazaki, Yuji, Nakano, Motohiro, Maruta, Goro, Takeda, Sadamu, Kang, Soonchul, Kanegawa, Shinji, Sato, Osamu

“…Harnessing molecular motion to reversibly control macroscopic properties, such as shape and size, is a fascinating and challenging subject in materials…”
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A Theoretical Study on the Mechanism of Camphor Hydroxylation by Compound I of Cytochrome P450 by Kamachi, Takashi, Yoshizawa, Kazunari

“…Mechanistic and energetic aspects for the conversion of camphor to 5-exo-hydroxycamphor by the compound I iron-oxo species of cytochrome P450 are discussed…”
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