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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 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


  • 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


  • 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