小野 ゆり子

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小野 ゆり子
特任助教
武次 徹也 グループ
主任研究者
教員
博士研究員
研究協力者
スタッフ

研究紹介

研究テーマ

AFIR反応経路網の可視化、 遷移金属触媒を用いた有機合成反応のメカニズムの解明

キーワード

反応経路網可視化、励起状態、同位体化学、希ガス化学、触媒化学
研究概要
  1. 遷移金属触媒を用いた有機合成の理論計算
  2. GRRMで得られた反応経路のマッピング
  3. 遷移金属錯体・希土類錯体の励起状態計算
  4. 新規希ガス化合物の理論的予測
  5. 同位体化学

代表的な研究成果

  • Fundamental Peak Disappears upon Binding of a Noble Gas: A Case of the Vibrational Spectrum of PtCO in an Argon Matrix
    Y. Ono, K. Yagi, T. Takayanagi, T. Taketsugu, Phys. Chem. Chem. Phys., 2018, 20, 3296–3302
    DOI: 10.1039/C7CP06713E
  • Analyses of Trajectory On-the-Fly Based on the Global Reaction Route Map
    T. Tsutsumi, Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu, Phys. Chem. Chem. Phys.,  2018, 20, 1364–1372
    DOI: 10.1039/C7CP06528K
  • Visualization of the Intrinsic Reaction Coordinate and Global Reaction Route Map by Classical Multidimensional Scaling
    T. Tsutsumi, Y. Ono, Z. Arai, T. Taketsugu, J. Chem. Theory Comput., 2018, 14, 4263–4270
    DOI: 10.1021/acs.jctc.8b00176

関連する研究記事

業績一覧

2025年

  • Theoretical Design of Nanocatalysts Based on (Fe2O3)n Clusters for Hydrogen Production from Ammonia
    S. Ibragimov, A. Lyalin, S. Kumar, Y. Ono, T. Taketsugu, M. Bobrowski, J. Chem. Phys., 2025, 162, 054305
    DOI: 10.1063/5.0242310

2024年

  • Acceleration of Reaction Space Projector Analysis Using Combinatorial Optimization: Application to Organic Chemical Reactions
    L. Qu, T. Tsutsumi, Y. Ono, T. Taketsugu, J. Chem. Theory Comput., 2024, ,
    DOI: 10.1021/acs.jctc.4c01072

2023年

  • Dimetal-Binding Scaffold 2-(Pyridin-2-Yl)imidazo 1,5-b Pyridazine-7-Ylidene: Synthesis of Trinuclear Heterobimetallic Complexes Involving Gold-Metal Interactions
    A. Kitabayashi, Y. Ono, T. Taketsugu, M. Sawamura, K. Higashida, Chem. Eur. J., 2023, ,
    DOI: 10.1002/chem.202301673

2022年

  • Multi-State Energy Landscape for Photoreaction of Stilbene and Dimethyl-Stilbene
    T. Tsutsumi, Y. Ono, T. Taketsugu, J. Chem. Theory Comput., 2022, ,
    DOI: 10.1021/acs.jctc.2c00560
  • Theoretical Study of Carbon Isotope Effects in the Nonclassical Carbonyl Cation CO/ M(CO)(n) (+) (M = Cu, Ag, Au; n=1-4)
    Y. Ono, T. Tsutsumi, Y. Harabuchi, T. Taketsugu, Y. Fujii, Chemical Physics Letters, 2022, 806,
    DOI: 10.1016/j.cplett.2022.140008
  • Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes Based on Reduced-Dimension Space
    T. Tsutsumi, Y. Ono, T. Taketsugu, Topics in Current Chemistry, 2022, 380,
    DOI: 10.1007/s41061-022-00377-7

2021年

  • Visualization of Reaction Route Map and Dynamical Trajectory in Reduced Dimension
    T. Tsutsumi, Y. Ono, T. Taketsugu, Chem. Commun., 2021, 57, 11734-11750
    DOI: 10.1039/d1cc04667e

2020年

  • 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

2019年

  • 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

2010年

  • Functionalization of Coordination Nanochannels for Controlling Tacticity in Radical Vinyl Polymerization
    T. Uemura, Y. Ono, Y. Hijikata, S. Kitagawa, J. Am. Chem. Soc., 2010, 132, 4917-4924
    DOI: 10.1021/ja100406k