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Principal Investigator, Professor
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

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



  • Defect Passivation in Methylammonium/bromine Free Inverted Perovskite Solar Cells Using Charge-Modulated Molecular Bonding
    D. B. Khadka, Y. Shirai, M. Yanagida, H. Ota, A. Lyalin, T. Taketsugu, K. Miyano, Nat. Commun., 2024, 15, Article number: 882
    DOI: 10.1038/s41467-024-45228-9
  • Singlet Fission Initiating Organic Photosensitizations
    T. Tsuneda, T. Taketsugu, Scientific Reports, 2024, 14, Article number: 829
    DOI: 10.1038/s41598-023-50860-4
  • Ultrafast Raman Observation of the Perpendicular Intermediate Phantom State of Stilbene Photoisomerization
    H. Kuramochi, T. Tsutsumi, K. Saita, Z. R. Wei, M. Osawa, P. Kumar, L. Liu, S. Takeuchi, T. Taketsugu, T. Tahara, Nature Chemistry, 2024, 16, 22–27
    DOI: 10.1038/s41557-023-01397-6
  • Theoretical Design and Synthesis of Caged Compounds Using X-Ray-Triggered Azo Bond Cleavage
    K. Ogawara, O. Inanami, H. Takakura, K. Saita, K. Nakajima, S. Kumar, N. Ieda, M. Kobayashi, T. Taketsugu, M. Ogawa, Advanced Science, 2024, ,
    DOI: 10.1002/advs.202306586
  • Corrigendum to "A Novel pH-Dependent Sensor for Recognition of Strontium Ions in Water: A Hierarchically Structured Mesoporous Architectonics" (vol 253, 124064, 2023)
    Alhindawy, I. G., Tolan, D. A., Elshehy, E. A., El-Said, W. A., Abdelwahab, S. M., Mira, H. I., Taketsugu, T., Utgikar, V. P., El-Nahas, A. M., Youssef, A. O., Talanta, 2024, 267,
    DOI: 10.1016/j.talanta.2023.125235


  • Roles of Singlet Fission in the Photosensitization of Silicon Phthalocyanine
    T. Tsuneda, T. Taketsugu, Journal of Physical Chemistry Letters, 2023, 14, 51, 11587-11596
    DOI: 10.1021/acs.jpclett.3c02921
  • A Steric-Repulsion-Driven Clutch Stack of Triaryltriazines: Correlated Molecular Rotations and a Thermoresponsive Gearshift in the Crystalline Solid
    M. Jin, R. Kitsu, N. Hammyo, A. Sato-Tomita, M. Mizuno, A. S. Mikherdov, M. Tsitsvero, A. Lyalin, T. Taketsugu, H. Ito, J. Am. Chem. Soc., 2023, 145, 50, 27512-27520
    DOI: 10.1021/jacs.3c08909
  • On-Surface Synthesis of Multiple Cu Atom-Bridged Organometallic Oligomers
    K. W. Sun, K. Sugawara, A. Lyalin, Y. Ishigaki, K. Uosaki, O. Custance, T. Taketsugu, T. Suzuki, S. Kawai, Acs Nano, 2023, 17, 24355-24362
    DOI: 10.1021/acsnano.3c10524
  • Ab Initio Molecular Dynamics Study of Intersystem Crossing Dynamics for MH2 (M = Si, Ge, Sn, Pb) on Spin-Pure and Spin-Mixed Potential Energy Surfaces
    S. Wada, T. Tsutsumi, K. Saita, T. Taketsugu, Journal of Computational Chemistry, 2023, ,
    DOI: 10.1002/jcc.27271
  • Reproducing the Reaction Route Map on the Shape Space from Its Quotient by the Complete Nuclear Permutation-Inversion Group
    H. Teramoto, T. Saito, M. Aoki, B. Murayama, M. Kobayashi, T. Nakamura, T. Taketsugu, J. Chem. Theory Comput., 2023, 19, 17, 5886–5896
    DOI: 10.1021/acs.jctc.3c00500
  • Characterizing Reaction Route Map of Realistic Molecular Reactions Based on Weight Rank Clique Filtration of Persistent Homology
    B. Murayama, M. Kobayashi, M. Aoki, S. Ishibashi, T. Saito, T. Nakamura, H. Teramoto, T. Taketsugu, J. Chem. Theory Comput., 2023, 19, 15, 5007-5023
    DOI: 10.1021/acs.jctc.2c01204
  • Total and Orbital Density-Based Analyses of Molecules Revealing Long-Range Interaction Regions
    M. Hasebe, T. Tsutsumi, T. Taketsugu, T. Tsuneda, Journal of Computational Chemistry, 2023, ,
    DOI: 10.1002/jcc.27204
  • 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
  • Designing Main-Group Catalysts for Low-Temperature Methane Combustion by Ozone
    S. Yasumura, K. Saita, T. Miyakage, K. Nagai, K. Kon, T. Toyao, Z. Maeno, T. Taketsugu, K. I. Shimizu, Nat. Commun., 2023, 14, Article number: 3926
    DOI: 10.1038/s41467-023-39541-y
  • Ab Initio Calculations on Structure and Stability of BN/CC Isosterism in Azulene
    M. A. Abdel-Rahman, K. A. Soliman, S. Abdel-Azeim, A. M. El-Nahas, T. Taketsugu, T. Nakajima, A. B. El-Meligy, Scientific Reports, 2023, 13, Article number: 10260
    DOI: 10.1038/s41598-023-37047-7
  • Computational Survey of Humin Formation from 5-(hydroxymethyl)furfural under Basic Conditions
    K. Tashiro, M. Kobayashi, K. Nakajima, T. Taketsugu, RSC Advances, 2023, 13, 16293-16299
    DOI: 10.1039/d3ra02870d
  • Size Dependent Electrocatalytic Activities of h-BN for Oxygen Reduction Reaction to Water
    H. C. Dinh, G. Elumalai, H. Noguchi, A. Lyalin, T. Taketsugu, K. Uosaki, J. Chem. Phys., 2023, 158, 134713
    DOI: 10.1063/5.0142527
  • Time-Dependent Hartree-Fock-Bogoliubov Method for Molecular Systems: An Alternative Excited-State Methodology Including Static Electron Correlation
    M. Nishida, T. Akama, M. Kobayashi, T. Taketsugu, Chemical Physics Letters, 2023, 816, 140386
    DOI: 10.1016/j.cplett.2023.140386
  • Key Factors for Connecting Silver-Based Icosahedral Superatoms by Vertex Sharing
    S. Miyajima, S. Hossain, A. Ikeda, T. Kosaka, T. Kawawaki, Y. Niihori, T. Iwasa, T. Taketsugu, Y. Negishi, Communications Chemistry, 2023, 6, Article number: 57
    DOI: 10.1038/s42004-023-00854-0
  • Theoretical Investigation of Copper Clusters Using the Electron Propagator Theory
    A. N. Pandey, T. Taketsugu, R. K. Singh, Journal of Chemical Sciences, 2023, 135, 27
    DOI: 10.1007/s12039-023-02146-5
  • Real-Time Observation of the Woodward-Hoffmann Rule for 1,3-Cyclohexadiene by Femtosecond Soft X-Ray Transient Absorption
    T. Sekikawa, N. Saito, Y. Kurimoto, N. Ishii, T. Mizuno, T. Kanai, J. Itatani, K. Saita, T. Taketsugu, Phys. Chem. Chem. Phys., 2023, 25, 8497-8506
    DOI: 10.1039/d2cp05268g
  • A Novel pH-Dependent Sensor for Recognition of Strontium Ions in Water: A Hierarchically Structured Mesoporous Architectonics
    I. G. Alhindawy, D. A. Tolan, E. A. Elshehy, W. A. El-Said, S. M. Abdelwahab, H. I. Mira, T. Taketsugu, V. P. Utgikar, A. M. El-Nahas, A. O. Youssef, Talanta, 2023, 253,
    DOI: 10.1016/j.talanta.2022.124064


  • 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
  • Reactive Orbital Energy Theory Serving a Theoretical Foundation for the Electronic Theory of Organic Chemistry
    T. Tsuneda, H. Sumitomo, M. Hasebe, T. Tsutsumi, T. Taketsugu, Journal of Computational Chemistry, 2022, ,
    DOI: 10.1002/jcc.27017
  • Dynamically Hidden Reaction Paths in the Reaction of CF3+ CO
    K. Oda, T. Tsutsumi, S. Keshavamurthy, K. Furuya, P. B. Armentrout, T. Taketsugu, Acs Physical Chemistry Au, 2022, 2, 388-398
    DOI: 10.1021/acsphyschemau.2c00012
  • Extension of Natural Reaction Orbital Approach to Multiconfigurational Wavefunctions
    S. Ebisawa, T. Tsutsumi, T. Taketsugu, J. Chem. Phys., 2022, 157,
    DOI: 10.1063/5.0098230
  • Ligand Release from Silicon Phthalocyanine Dyes Triggered by X-Ray Irradiation
    H. Takakura, S. Matsuhiro, O. Inanami, M. Kobayashi, K. Saita, M. Yamashita, K. Nakajima, M. Suzuki, N. Miyamoto, T. Taketsugu, M. Ogawa, Org. Biomol. Chem., 2022, 20, 7270-7277
    DOI: 10.1039/d2ob00957a
  • Effective Photosensitization in Excited-State Equilibrium: Brilliant Luminescence of Tb-III Coordination Polymers Through Ancillary Ligand Modifications
    Y. Kitagawa, R. Moriake, T. Akama, K. Saito, K. Aikawa, S. Shoji, K. Fushimi, M. Kobayashi, T. Taketsugu, Y. Hasegawa, ChemPlusChem, 2022, ,
    DOI: 10.1002/cplu.202200151
  • Identifying Substrate-Dependent Chemical Bonding Nature at Molecule/Metal Interfaces Using Vibrational Sum Frequency Generation Spectroscopy and Theoretical Calculations
    B. Wang, M. Ito, M. Gao, H. Noguchi, K. Uosaki, T. Taketsugu, J. Phys. Chem. C, 2022, 126, 11298-11309
    DOI: 10.1021/acs.jpcc.2c01608
  • Excited States of Metal-Adsorbed Dimethyl Disulfide: A TDDFT Study with Cluster Model
    K. Toda, Y. Hirose, E. Kazuma, Y. Kim, T. Taketsugu, T. Iwasa, J. Phys. Chem. A, 2022, 126, 4191-4198
    DOI: 10.1021/acs.jpca.2c023544191
  • Superior Multielectron-Transferring Energy Storage by Pi-d Conjugated Frameworks
    D. Xia, K. Sakaushi, A. Lyalin, K. Wada, S. Kumar, M. Amores, H. Maeda, S. Sasaki, T. Taketsugu, H. Nishihara, Small, 2022, 18,
    DOI: 10.1002/smll.202202861
  • Asymmetric Lumino-Transformer: Circularly Polarized Luminescence of Chiral Eu(III) Coordination Polymer with Phase-Transition Behavior
    M. Tsurui, Y. Kitagawa, S. Shoji, H. Ohmagari, M. Hasegawa, M. Gon, K. Tanaka, M. Kobayashi, T. Taketsugu, K. Fushimi, Y. Hasegawa, J. Phys. Chem. B, 2022, 126, 3799-3807
    DOI: 10.1021/acs.jpcb.2c01639
  • Doping-Mediated Energy-Level Engineering of M@Au-12 Superatoms (M=Pd, Pt, Rh, Ir) for Efficient Photoluminescence and Photocatalysis
    H. Hirai, S. Takano, T. Nakashima, T. Iwasa, T. Taketsugu, T. Tsukuda, Angew. Chem., Int. Ed., 2022, 61,
    DOI: 10.1002/anie.202207290
  • Practical Electronic Ground-and Excited-State Calculation Method for Lanthanide Complexes Based on Frozen Core Potential Approximation to 4f Electrons
    M. Kobayashi, Y. Oba, T. Akama, T. Taketsugu, Journal of Mathematical Chemistry, 2022, ,
    DOI: 10.1007/s10910-022-01356-5
  • Cubically Cage-Shaped Mesoporous Ordered Silica for Simultaneous Visual Detection and Removal of Uranium Ions from Contaminated Seawater (vol 189, 3, 2022)
    D. A. Tolan, E. A. Elshehy, W. A. El-Said, T. Taketsugu, K. Yoshizawa, A. M. El-Nahas, A. R. Kamali, A. M. Abdelkader, Microchimica Acta, 2022, 189,
    DOI: 10.1007/s00604-022-05285-7
  • 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
  • Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2-(2-Hydroxyphenyl)-1-Azaazulene: A Density Functional Theory/ Time-Dependent Density Functional Theory Study
    A. B. El-Meligy, S. H. El-Demerdash, M. A. Abdel-Rahman, M. A. M. Mahmoud, T. Taketsugu, A. M. El-Nahas, Acs Omega, 2022, 7, 14222-14238
    DOI: 10.1021/acsomega.2c00866
  • Axial-Ligand-Cleavable Silicon Phthalocyanines Triggered by Near-Infrared Light Toward Design of Photosensitizers for Photoimmunotherapy
    H. Takakura, S. Matsuhiro, M. Kobayashi, Y. Goto, M. Harada, T. Taketsugu, M. Ogawa, Journal of Photochemistry and Photobiology a-Chemistry, 2022, 426,
    DOI: 10.1016/j.jphotochem.2021.113749
  • Catalytic Oxidative Dehydrogenation of Light Alkanes over Oxygen Functionalized Hexagonal Boron Nitride
    S. Kumar, A. Lyalin, Z. G. Huang, T. Taketsugu, ChemistrySelect, 2022, 7,
    DOI: 10.1002/slct.202103795
  • Cubically Cage-Shaped Mesoporous Ordered Silica for Simultaneous Visual Detection and Removal of Uranium Ions from Contaminated Seawater
    D. A. Tolan, E. A. Elshehy, W. A. El-Said, T. Taketsugu, K. Yoshizawa, A. M. El-Nahas, A. R. Kamali, A. M. Abdelkader, Microchimica Acta, 2022, 189,
    DOI: 10.1007/s00604-021-05083-7


  • Hydration, Prediction of the pK(a), and Infrared Spectroscopic Study of Sulfonated Polybenzophenone (SPK) Block-Copolymer Hydrocarbon Membranes and Comparisons with Nafion
    S. Singh, T. Taketsugu, R. K. Singh, Acs Omega, 2021, 6, 32739-32748
    DOI: 10.1021/acsomega.1c04484
  • One-to-One Correspondence between Reaction Pathways and Reactive Orbitals
    M. Hasebe, T. Tsutsumi, T. Taketsugu, T. Tsuneda, J. Chem. Theory Comput., 2021, 17, 6901-6909
    DOI: 10.1021/acs.jctc.1c00693
  • Natural Reaction Orbitals for Characterizing Electron Transfer Responsive to Nuclear Coordinate Displacement
    S. Ebisawa, M. Hasebe, T. Tsutsumi, T. Tsuneda, T. Taketsugu, Phys. Chem. Chem. Phys., 2021, 24, 3532-3545
    DOI: 10.1039/d1cp04491e
  • Barium Oxide Encapsulating Cobalt Nanoparticles Supported on Magnesium Oxide: Active Non-Noble Metal Catalysts for Ammonia Synthesis under Mild Reaction Conditions
    K. Sato, S. Miyahara, K. Tsujimaru, Y. Wada, T. Toriyama, T. Yamamoto, S. Matsumura, K. Inazu, H. Mohri, T. Iwasa, T. Taketsugu, K. Nagaoka, Acs Catalysis, 2021, 11, 13050-13061
    DOI: 10.1021/acscatal.1c02887
  • Reply to the 'Comment on "Theoretical Investigations on Hydrogen Peroxide Decomposition in Aquo"' by W. H. Koppenol, Phys. Chem. Chem. Phys., 2021, 23, DOI: 10.1039/D1CP03545B
    T. Tsuneda, T. Taketsugu, Phys. Chem. Chem. Phys., 2021, 23, 26006-26008
    DOI: 10.1039/d1cp04003k
  • Structural Characterization of Nickel-Doped Aluminum Oxide Cations by Cryogenic Ion Trap Vibrational Spectroscopy
    Y. K. Li, M. C. Babin, S. Debnath, T. Iwasa, S. Kumar, T. Taketsugu, K. R. Asmis, A. Lyalin, D. M. Neumark, J. Phys. Chem. A, 2021, 125, 9527-9535
    DOI: 10.1021/acs.jpca.1c07156
  • 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
  • A Comparative Study of Structural, Electronic, and Optical Properties of Thiolated Gold Clusters with Icosahedral vs Face-Centered Cubic Cores
    M. Miyamoto, T. Taketsugu, T. Iwasa, J. Chem. Phys., 2021, 155,
    DOI: 10.1063/5.0057566
  • 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
  • Automatic Determination of Buffer Region in Divide-Anc-Conquer Quantum Chemical Calculations
    M. Kobayashi, T. Fujimori, T. Taketsugu, Journal of Computer Chemistry-Japan, 2021, 20, 48-59
    DOI: 10.2477/jccj.2021-0025
  • 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


  • 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