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Principal Investigator
Hokkaido University
Research Areas
Quantum Chemistry, Calculation of Excited States
Related Website

take atmark sci.hokudai.ac.jp

TAKETSUGU, Tetsuya Group
Principal Investigator
  • thumbnail image
    TAKETSUGU, Tetsuya
Faculty Members
Postdoctoral Fellows
Research Collaborators
  • KANOU, Naoko

About the Research

Research Theme

Calculation of excited state species and design of heterogeneous catalysts


Quantum Chemistry, Reaction Dynamics, Theoretical Chemistry, Computational Chemistry

Research Outline

My work lies on the interface between electronic structure calculation and dynamics in chemical reactions. Currently, most quantum chemical studies of chemical reactions are based on the static picture provided by the potential energy surface and the reaction path network, but introducing dynamics can change this landscape. We survey new methodology in this direction with an ab initio molecular dynamics approach, which allows us not only to quantitatively reproduce and interpret experimental results of chemical reactions, but also to develop an altogether new methodology of predicting them. In collaboration with experimentalists, we apply our methodologies to catalyst design and photo-chemistry.

The Researcher’s Perspective

I like reading books of a broad variety, which gives me a wide perspective and introduces me to many distinguished ideas human brains can come up with. My favorite examples are the science fiction authors Isaac Asimov and Sakyo Komatsu. In fact, I have the ambition to write a science fiction book myself one day.

For details on MANABIYA course topics, please follow this link. To learn more about MANABIYA in general, please click here.

Representative Research Achievements

  • 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

Related Research



  • 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


  • 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


  • 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