武次 徹也

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武次 徹也
主任研究者
北海道大学
研究分野
量子化学, 励起状態計算による発光材料開発
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連絡先

take atmark sci.hokudai.ac.jp

武次 徹也 グループ
主任研究者
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    武次 徹也
教員
博士研究員
研究協力者
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研究紹介

研究テーマ

励起状態の計算と不均一系触媒設計

キーワード

量子化学, 反応動力学, 計算化学, 理論化学

研究概要

電子状態計算を基盤とする第一原理動力学の手法開発を研究課題としています。量子化学計算に基づく反応機構の議論は、ポテンシャルエネルギー曲面あるいは反応経路ネットワークに依拠しており、「静的反応描像」を形成しています。しかし動力学的観点から考えると、化学反応は必ずしも反応経路に沿って起こるとは限りません。その見方を「動的反応描像」としてとらえ、第一原理動力学法を用いた新たな方法論を確立すべく研究を進めています。さらに実験研究者と連携し、理論計算化学の予測能の活用により実験事実の説明にとどまらず新しい材料や反応を提案するという観点で、触媒や光反応の研究に取り組んでいます。

研究者の思い

研究から離れていろいろなジャンルの本を読むのが好きです。読書は広い視野を与えてくれますし、素晴らしいアイデアに触れるなど刺激を与えてくれます。SF作家ではアイザック・アシモフや小松左京が好きですが、実はいつか自分でSFを書いてみたいという野望を持っています。

MANABIYAコースの研修内容はこちらです。MANABIYA全般について詳しく知りたい方は、こちらをクリックしてください

代表的な研究成果

  • Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search
    S. Maeda, Y. Harabuchi, Y. Ono, T. Taketsugu, K. Morokuma, Int. J. Quantum Chem., 2015, 115, 258-269
    DOI : 10.1002/qua.24757
  • Boron Nitride Nanosheet on Gold as an Electrocatalyst for Oxygen Reduction Reaction – Theoretical Suggestion and Experimental Proof
    K. Uosaki, G. Elumalai, H. Noguchi, T. Masuda, A. Lyalin, A. Nakayama, T. Taketsugu, J. Am. Chem. Soc., 2014, 136, 6542-6545
    DOI : 10.1021/ja500393g
  • Ab Initio Molecular Dynamics Simulation of Photoisomerization in Azobenzene in the nπ* State
    Y. Ootani, K. Satoh, A. Nakayama, T. Noro, T. Taketsugu, J. Chem. Phys., 2009, 131, 194306
    DOI : 10.1063/1.3263918
  • Spectroscopic Tracking of Structural Evolution in Ultrafast Stilbene Photoisomerization
    S. Takeuchi, S. Ruhman, T. Tsuneda, M. Chiba, T. Taketsugu, T. Tahara, Science, 2008, 322, 1073-1077
    DOI : 10.1126/science.1160902
  • Ab Initio Vibrational State Calculations with Quartic Force Field: Applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6
    K. Yagi, K. Hirao, T. Taketsugu, M. W. Schmidt, M. S. Gordon J. Chem. Phys., 2004, 121, 1383-1389
    DOI : 10.1063/1.1764501

関連する研究記事

業績一覧

2021年

  • Honeycomb Boron on Al(111): From the Concept of Borophene to the Two-Dimensional Boride
    A. B. Preobrajenski, A. Lyalin, T. Taketsugu, N. A. Vinogradov, A. S. Vinogradov, Acs Nano, 2021, 15, 15153-15165
    DOI: 10.1021/acsnano.1c05603
  • Switching the Relaxation Pathway by Steric Effects in Conjugated Dienes
    T. Tentaku, R. Atobe, T. Tsutsumi, S. Satoh, Y. Harabuchi, T. Taketsugu, T. Sekikawa, Journal of Physics B-Atomic Molecular and Optical Physics, 2021, 54,
    DOI: 10.1088/1361-6455/ac274c
  • Catalytic Functionalization of Hexagonal Boron Nitride for Oxidation and Epoxidation Reactions by Molecular Oxygen
    M. Gao, B. Wang, T. Tsuneda, A. Lyalin, T. Taketsugu, J. Phys. Chem. C, 2021, 125, 19219-19228
    DOI: 10.1021/acs.jpcc.1c04661
  • Mechanism of 2,6-Dichloro-4,4 '-Bipyridine-Catalyzed Diboration of Pyrazines Involving a Bipyridine-Stabilized Boryl Radical
    T. Ohmura, Y. Morimasa, T. Ichino, Y. Miyake, Y. Murata, M. Suginome, K. Tajima, T. Taketsugu, S. Maeda, Bulletin of the Chemical Society of Japan, 2021, 94, 1894-1902
    DOI: 10.1246/bcsj.20210145
  • Single-Molecule Laser Nanospectroscopy with Micro-Electron Volt Energy Resolution
    H. Imada, M. Imai-Imada, K. Miwa, H. Yamane, T. Iwasa, Y. Tanaka, N. Toriumi, K. Kimura, N. Yokoshi, A. Muranaka, M. Uchiyama, T. Taketsugu, Y. K. Kato, H. Ishihara, Y. Kim, Science, 2021, 373, 95-+
    DOI: 10.1126/science.abg8790
  • Ag23Pd2(PPh3)(10)Cl-7 (0): A New Family of Synthesizable Bi-Icosahedral Superatomic Molecules
    S. Hossain, S. Miyajima, T. Iwasa, R. Kaneko, T. Sekine, A. Ikeda, T. Kawawaki, T. Taketsugu, Y. Negishi, J. Chem. Phys., 2021, 155,
    DOI: 10.1063/5.0057005
  • Boron Nitride for Enhanced Oxidative Dehydrogenation of Ethylbenzene
    R. Han, J. Y. Diao, S. Kumar, A. Lyalin, T. Taketsugu, G. Casillas, C. Richardson, F. Liu, C. W. Yoon, H. Y. Liu, X. D. Sun, Z. G. Huang, Journal of Energy Chemistry, 2021, 57, 477-484
    DOI: 10.1016/j.jechem.2020.03.0272095-4956/
  • Energy-Based Automatic Determination of Buffer Region in the Divide-and-Conquer Second-Order Moller-Plesset Perturbation Theory
    T. Fujimori, M. Kobayashi, T. Taketsugu, Journal of Computational Chemistry, 2021, 42, 620-629
    DOI: 10.1002/jcc.26486
  • Heterocyclic Ring-Opening of Nanographene on Au(111)
    K. W. Sun, K. Sugawara, A. Lyalin, Y. Ishigaki, K. Uosaki, T. Taketsugu, T. Suzuki, S. Kawai, Angew. Chem., Int. Ed., 2021, 60, 9427-9432
    DOI: 10.1002/anie.202017137
  • Coordination Geometrical Effect on Ligand-to-Metal Charge Transfer-Dependent Energy Transfer Processes of Luminescent Eu(III) Complexes
    P. P. F. da Rosa, S. Miyazaki, H. Sakamoto, Y. Kitagawa, K. Miyata, T. Akama, M. Kobayashi, K. Fushimi, K. Onda, T. Taketsugu, Y. Hasegawa, J. Phys. Chem. A, 2021, 125, 209-217
    DOI: 10.1021/acs.jpca.0c09337
  • Catalytic Activity of Gold Clusters Supported on the h-BN/Au(111) Surface for the Hydrogen Evolution Reaction
    M. Gao, M. Nakahara, A. Lyalin, T. Taketsugu, J. Phys. Chem. C, 2021, 125, 1334-1344
    DOI: 10.1021/acs.jpcc.0c08826
  • Real-Time Probing of an Atmospheric Photochemical Reaction by Ultrashort Extreme Ultraviolet Pulses: Nitrous Acid Release from o-Nitrophenol
    Y. Nitta, O. Schalk, H. Igarashi, S. Wada, T. Tsutsumi, K. Saita, T. Taketsugu, T. Sekikawa, Journal of Physical Chemistry Letters, 2021, 12, 674-679
    DOI: 10.1021/acs.jpclett.0c03297
  • Theoretical Method for Near-Field Raman Spectroscopy with Multipolar Hamiltonian and Real-Time-TDDFT: Application to On- and Off-Resonance Tip-Enhanced Raman Spectroscopy
    M. Takenaka, T. Taketsugu, T. Iwasa, J. Chem. Phys., 2021, 154, 14
    DOI: 10.1063/5.0034933
  • Geometric Analysis of Anharmonic Downward Distortion Following Paths
    S. Ebisawa, T. Tsutsumi, T. Taketsugu, Journal of Computational Chemistry, 2021, 42, 27-39
    DOI: 10.1002/jcc.26430
  • Effects of Support Materials and Ir Loading on Catalytic N2O Decomposition Properties
    S. Hinokuma, T. Iwasa, Y. Kon, T. Taketsugu, K. Sato, Catalysis Communications, 2021, 149,
    DOI: 10.1016/j.catcom.2020.106208

2020年

  • Ammonia Combustion Properties of Copper Oxides-Based Honeycomb and Granular Catalysts
    S. Hinokuma, T. Iwasa, K. Araki, Y. Kawabata, S. Matsuki, T. Sato, Y. Kon, T. Taketsugu, K. Sato, M. Machida, Journal of the Japan Petroleum Institute, 2020, 63, 274-281
    DOI: 10.1627/jpi.63.274
  • Single-Molecule Resonance Raman Effect in a Plasmonic Nanocavity
    RB. Jaculbia, H. Imada, K. Miwa, T. Iwasa, M. Takenaka, B. Yang, E. Kazuma, N. Hayazawa, T. Taketsugu, Y. Kim, Nat. Nanotechnol., 2020, 15, 105-110
    DOI: 10.1038/s41565-019-0614-8
  • N2O Decomposition Properties of Ru Catalysts Supported on Various Oxide Materials and SnO2
    S. Hinokuma, T. Iwasa, Y. Kon, T. Taketsugu, K. Sato, Scientific Reports, 2020, 10,
    DOI: 10.1038/s41598-020-78744-x
  • All-Electron Relativistic Spin-Orbit Multireference Computation to Elucidate the Ground State of CeH
    Y. Kondo, Y. Goto, M. Kobayashi, T. Akama, T. Noro, T. Taketsugu, Phys. Chem. Chem. Phys., 2020, 22, 27157-27162
    DOI: 10.1039/d0cp05070a
  • Theoretical and Experimental Studies on the Near-Infrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion Generation
    M. Kobayashi, M. Harada, H. Takakura, K. Ando, Y. Goto, T. Tsuneda, M. Ogawa, T. Taketsugu, ChemPlusChem, 2020, 85, 1959-1963
    DOI: 10.1002/cplu.202000338
  • Visualization of the Dynamics Effect: Projection of On-the-Fly Trajectories to the Subspace Spanned by the Static Reaction Path Network
    T. Tsutsumi, Y. Ono, Z. Arai, T. Taketsugu, J. Chem. Theory Comput., 2020, 16, 4029-4037
    DOI: 10.1021/acs.jctc.0c00018
  • Chitosan, Magnetite, Silicon Dioxide, and Graphene Oxide Nanocomposites: Synthesis, Characterization, Efficiency as Cisplatin Drug Delivery, and DFT Calculations
    A. S. Abdel-Bary, D. A. Tolan, M. Y. Nassar, T. Taketsugu, A. M. El-Nahas, International Journal of Biological Macromolecules, 2020, 154, 621-633
    DOI: 10.1016/j.ijbiomac.2020.03.106
  • Photoinduced Pyramidal Inversion Behavior of Phosphanes Involved with Aggregation-Induced Emission Behavior
    T. Machida, T. Iwasa, T. Taketsugu, K. Sada, K. Kokado, Chem. Eur. J., 2020, 26, 8028-8034
    DOI: 10.1002/chem.202000264
  • Trajectory On-the-Fly Molecular Dynamics Approach to Tunneling Splitting in the Electronic Excited State: A Case of Tropolone
    Y. Ootani, A. Satoh, Y. Harabuchi, T. Taketsugu, Journal of Computational Chemistry, 2020, 41, 1549-1556
    DOI: 10.1002/jcc.26199
  • A Quantum Chemical Study of Substituent Effects on CN Bonds in Aryl Isocyanide Molecules Adsorbed on the Pt Surface
    B. Wang, M. Gao, K. Uosaki, T. Taketsugu, Phys. Chem. Chem. Phys., 2020, 22, 12200-12208
    DOI: 10.1039/d0cp00760a
  • Combined Computational Quantum Chemistry and Classical Electrodynamics Approach for Surface Enhanced Infrared Absorption Spectroscopy
    M. Takenaka, T. Taketsugu, T. Iwasa, J. Chem. Phys., 2020, 152, 8
    DOI: 10.1063/1.5143855
  • Observations and Theories of Quantum Effects in Proton Transfer Electrode Processes
    K. Sakaushi, A. Lyalin, T. Taketsugu, Current Opinion in Electrochemistry, 2020, 19, 96-105
    DOI: 10.1016/j.coelec.2019.11.001

2019年

  • CO2 Adsorption on Ti3O6-: A Novel Carbonate Binding Motif
    S. Debnath, XW. Song, MR. Fagiani, ML. Weichman, M. Gao, S. Maeda, T. Taketsugu, W. Schollkopf, A. Lyalin, DM. Neumark, KR. Asmis, J. Phys. Chem. C, 2019, 123, 8439-8446
    DOI: 10.1021/acs.jpcc.8b10724
  • Low-Lying Excited States of HqxcH and Zn-Hqxc Complex: Toward Understanding Intramolecular Proton Transfer Emission
    M. Ebina, Y. Kondo, T. Iwasa, T. Taketsugu, Inorg. Chem., 2019, 58, 4686-4698
    DOI: 10.1021/acs.inorgchem.9b00410
  • Anharmonic Vibrational Computations with a Quartic Force Field for Curvilinear Coordinates
    Y. Harabuchi, R. Tani, N. De Silva, B. Njegic, MS. Gordon, T. Taketsugu, J. Chem. Phys., 2019, 151, 064104
    DOI: 10.1063/1.5096167
  • Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13
    T. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi, K. Shimizu, S. Maeda, T. Taketsugu, J. Phys. Chem. A, 2019, 123, 210-217
    DOI: 10.1021/acs.jpca.8b08868
  • Soft X-Ray Li-K and Si-L2,3 Emission from Crystalline and Amorphous Lithium Silicides in Lithium-Ion Batteries Anode
    A. Lyalin, VG. Kuznetsov, A. Nakayama, IV. Abarenkov, II. Tupitsyn, IE. Gabis, K. Uosaki, T. Taketsugu, J. Electrochem. Soc., 2019, 166, A5362-A5368
    DOI: 10.1149/2.0551903jes
  • Photoluminescence Properties of [Core plus exo]-Type Au-6 Clusters: Insights into the Effect of Ligand Environments on the Excitation Dynamics
    Y. Shichibu, MZ. Zhang, T. Iwasa, Y. Ono, T. Taketsugu, S. Omagari, T. Nakanishi, Y. Hasegawa, K. Konishi, J. Phys. Chem. C, 2019, 123, 6934-6939
    DOI: 10.1021/acs.jpcc.9b01810
  • Ab Initio Surface Hopping Molecular Dynamics on the Dissociative Recombination of CH3+
    T. Taketsugu, Y. Kobayashi, Comput. Theor. Chem, 2019, 1150, 1-9
    DOI: 10.1016/j.comptc.2019.01.010
  • Additive-Dependent Iptycene Incorporation in Polyanilines: Insights into the Pentiptycene Clipping Effect and the Polymerization Mechanism
    WS. Tan, TY. Lee, SF. Tseng, YF. Hsu, M. Ebina, T. Taketsugu, SJ. Huang, JS. Yang, J. Chin. Chem. Soc., 2019, 66, 1141-1156
    DOI: 10.1002/jccs.201900194
  • Roles of Silver Nanoclusters in Surface-Enhanced Raman Spectroscopy
    T. Tsuneda, T. Iwasa, T. Taketsugu, J. Chem. Phys., 2019, 151, 094102
    DOI: 10.1063/1.5111944
  • Single-Phase Borophene on Ir(111): Formation, Structure, and Decoupling from the Support
    NA. Vinogradov, A. Lyalin, T. Taketsugu, AS. Vinogradov, A. Preobrajenski, Acs Nano, 2019, 13, 14511-14518
    DOI: 10.1021/acsnano.9b08296

2018年

  • Quantum-to-Classical Transition of Proton Transfer in Potential-Induced Dioxygen Reduction
    K. Sakaushi, A. Lyalin, T. Taketsugu, K. Uosaki, Phys. Rev. Lett., 2018, 121, 236001
    DOI: 10.1103/PhysRevLett.121.236001