Search Results - "Sato, Hirofumi"

Cooperative Catalysis of Noncompatible Catalysts through Compartmentalization: Wacker Oxidation and Enzymatic Reduction in a One-Pot Process in Aqueous Media by Sato, Hirofumi, Hummel, Werner, Gröger, Harald

“…A Wacker oxidation using CuCl/PdCl2 as a catalyst system was successfully combined with an enzymatic ketone reduction to convert styrene enantioselectively…”
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Ab Initio Study of Stability of Na2Fe2(SO4)3, a High Potential Na-Ion Battery Cathode Material by Shishkin, Maxim, Sato, Hirofumi

“…The free energies of thermal decomposition and hydration of Na2Fe2(SO4)3, used as a high operating potential Na-ion battery cathode material (3.8 V), are…”
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Rational design of metal–organic cages to increase the number of components via dihedral angle control by Abe, Tsukasa, Takeuchi, Keisuke, Higashi, Masahiro, Sato, Hirofumi, Hiraoka, Shuichi

“…The general principles of discrete, large self-assemblies composed of numerous components are not unveiled and the artificial formation of such entities is a…”
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A Catalytic Alkylation of Ketones via sp3 C-H Bond Activation by Peng, Xue, Hirao, Yuki, Yabu, Shunsuke, Sato, Hirofumi, Higashi, Masahiro, Akai, Takuya, Masaoka, Shigeyuki, Mitsunuma, Harunobu, Kanai, Motomu

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Coordination Self‐Assembly Processes Revealed by Collaboration of Experiment and Theory: Toward Kinetic Control of Molecular Self‐Assembly by Hiraoka, Shuichi, Takahashi, Satoshi, Sato, Hirofumi

“…The importance of the collaboration of experiment and theory has been proven in many examples in science and technology. Here, such a new example is shown in…”
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Time‐dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution by Kasahara, Kento, Sato, Hirofumi

“…Time‐dependent pair distribution function characterizes the diffusion of pairs of molecules in liquids. In the diffusion regime, the function is described with…”
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Solvation Structure of LiClO4/Ethylene Carbonate Solution near a Graphite Electrode in Lithium-ion Batteries: 3D-RISM Study by Kasahara, Kento, Sato, Hirofumi

“…Solvation structure of an electrolyte solution near graphite electrode was elucidated by means of three-dimensional reference interaction site model (3D-RISM)…”
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Energy landscape study of water splitting and H2 evolution at a ruthenium(II) pincer complex by Yoshida, Yuichiro, Yokoi, Hayato, Sato, Hirofumi

“…A bird's‐eye view of the water splitting and H2 generation at a ruthenium(II) pincer complex is presented. Using a combination of density functional theory and…”
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A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach by Iioka, Tatsuya, Takahashi, Satoshi, Yoshida, Yuichiro, Matsumura, Yoshihiro, Hiraoka, Shuichi, Sato, Hirofumi

“…The kinetics on a basic ligand substitution reaction on dinuclear platinum complexes [Pt(PEt3)2PhPt(PEt3)2]2+ and [Pt(PEt3)2PhCOPhPt(PEt3)2]2+, with the…”
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SCC-DFTB-PIMD Method To Evaluate a Multidimensional Quantum Free-Energy Surface for a Proton-Transfer Reaction by Kosugi, Kento, Nakano, Hiroshi, Sato, Hirofumi

“…The self-consistent charge density functional tight binding method was combined with the path-integral molecular dynamics method for the first time to evaluate…”
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Regiospecificity of Immobilized Candida antarctica Lipase B (CAL-B) towards 2,3-Diacyl-1-O-alkyl Glyceryl Ether in Ethanol by Sato, Hirofumi, Hashimoto, Naoki, Watanabe, Yomi, Ohtaka, Atsushi

“…Highly pure 2,3-dioleoyl-1-O-alkyl glyceryl ether (DOGE), whose 1-position is a lipase-tolerant ether bond, was chemically synthesized and its detailed…”
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An Ab Initio QM/MM-Based Approach to Efficiently Evaluate Vertical Excitation Energies in Condensed Phases Including the Nonequilibrium Solvation Effect by Nakano, Hiroshi, Sato, Hirofumi

“…An efficient quantum mechanical/molecular mechanics-based approach is presented to calculate a vertical excitation energy of a chromophore in condensed phases…”
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Pseudo-Jahn-Teller effect on the lowest triplet state of para-benzoquinone involving inequivalent carbonyl bonds by Nakatani, Kaho, Sato, Hirofumi, Fukuda, Ryoichi

“…[Display omitted] •The pseudo-Jahn-Teller distortion is an intrinsic property of triplet p-benzoquinone.•The lowest triplet state involves an inequivalent n-π*…”
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Molecular encoding and synaptic decoding of context during salt chemotaxis in C. elegans by Hiroki, Shingo, Yoshitane, Hikari, Mitsui, Hinako, Sato, Hirofumi, Umatani, Chie, Kanda, Shinji, Fukada, Yoshitaka, Iino, Yuichi

“…Animals navigate toward favorable locations using various environmental cues. However, the mechanism of how the goal information is encoded and decoded to…”
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Oxidation of isomaltose, gentiobiose, and melibiose by membrane-bound quinoprotein glucose dehydrogenase from acetic acid bacteria by Kiryu, Takaaki, Kiso, Taro, Sato, Hirofumi, Murakami, Hiromi

“…Membrane-bound quinoprotein glucose dehydrogenase from acetic acid bacteria produces lactobionic acid by the oxidation of lactose. Its enzymatic activity on…”
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Unexpected Self-Assembly Pathway to a Pd(II) Coordination Square-Based Pyramid and Its Preferential Formation beyond the Boltzmann Distribution by Tateishi, Tomoki, Takahashi, Satoshi, Kikuchi, Isamu, Aratsu, Keisuke, Sato, Hirofumi, Hiraoka, Shuichi

“…Experimental and theoretical investigations of the self-assembly process of a Pd­(II) coordination M6L4 square-based pyramid (SP) were conducted. It was found…”
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Navigated Self-Assembly of a Pd2L4 Cage by Modulation of an Energy Landscape under Kinetic Control by Tateishi, Tomoki, Takahashi, Satoshi, Okazawa, Atsushi, Martí-Centelles, Vicente, Wang, Jianzhu, Kojima, Tatsuo, Lusby, Paul J, Sato, Hirofumi, Hiraoka, Shuichi

“…Kinetic control of molecular self-assembly remains difficult because of insufficient understanding of molecular self-assembly mechanisms. Here we report the…”
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Excitation Wavelength Dependence of Excited State Intramolecular Proton Transfer Reaction of 4′‑N,N‑Diethylamino-3-hydroxyflavone in Room Temperature Ionic Liquids Studied by Optical Kerr Gate Fluorescence Measurement by Suda, Kayo, Terazima, Masahide, Sato, Hirofumi, Kimura, Yoshifumi

“…Excited state intramolecular proton transfer reactions (ESIPT) of 4′-N,N-diethylamino-3-hydroxyflavone (DEAHF) in ionic liquids have been studied by…”
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Theoretical Analysis of Materials, used in Energy Storage Applications: the Quest for Robust and Accurate Computational Methodologies by Shishkin, Maxim, Sato, Hirofumi

“…Study of materials, used as constituents for energy storage devices (e. g. Li‐ or Na‐ion batteries) has been greatly enhanced by the first principles…”
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Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid by Hayaki, Seigo, Kimura, Yoshifumi, Sato, Hirofumi

“…An excited-state intramolecular proton transfer (ESIPT) reaction of 4′-N,N-dimethylamino-3-hydroxyflavone in room temperature ionic liquid is theoretically…”
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