Hokkaido University

Institute for Chemical Reaction Design and Discovery

2024

• Boron-Induced Transformation of Ultrathin Au Films into Two-Dimensional Metallic Nanostructures
  A. Preobrajenski, N. Vinogradov, D. Duncan, T. Lee, M. Tsitsvero, T. Taketsugu, A. Lyalin, Nat. Commun., 2024, 15, Article number: 10518
  DOI: 10.1038/s41467-024-54464-y
  
• 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
  
• Optical Force and Torque in Near-Field Excitation of C₃H6: A First-Principles Study Using RT-TDDFT
  R. Amano, D. Nishizawa, T. Taketsugu, T. Iwasa, J. Chem. Phys., 2024, 161(12), 124110
  DOI: 10.1063/5.0223371
  
• Electrocatalytic Ammonia Oxidation to Nitrite and Nitrate with NiOOH-Ni
  H. Liu, C. Yang, C. Dong, J. Wang, X. Zhang, A. Lyalin, T. Taketsugu, Z. Chen, D. Guan, X. Xu, Z. Shao, Z. Huang, ADVANCED ENERGY MATERIALS, 2024, , 2401675
  DOI: 10.1002/aenm.202401675
  
• Near-Field Induced Local Excitation Dynamics of Na10 and Na10-N2 from Real-Time TDDFT
  D. Nishizawa, R. Amano, T. Taketsugu, T. Iwasa, J. Chem. Phys., 2024, 161(5), 054309
  DOI: 10.1063/5.0211353
  
• Molecular Dynamics-Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry
  K. Tashiro, Y. Ide, T. Taketsugu, K. Ohara, K. Yamaguchi, M. Kobayashi, Y. Inokuma, ADVANCED THEORY AND SIMULATIONS, 2024, , 2400691
  DOI: 10.1002/adts.202400691
  
• Piperazine Based pH-Responsive Cyanine Dyes for Cancer Cell Photoacoustic Imaging
  K. Tsuchiya, H. Takakura, K. Nakajima, N. Ieda, T. Kaneko, T. Hirasawa, M. Kobayashi, Y. Yamaoka, M. Ishihara, T. Taketsugu, M. Ogawa, Journal of Photochemistry and Photobiology a-Chemistry, 2024, 453,
  DOI: 10.1016/j.jphotochem.2024.115634
  
• Unveiling the Nature of Chemical Bonds in Real Space
  T. Hara, M. Hasebe, T. Tsuneda, T. Naito, Y. Nakamura, N. Katayama, T. Taketsugu, H. Sawa, J. Am. Chem. Soc., 2024, 146, 34, 23825–23830
  DOI: 10.1021/jacs.4c05673
  
• Guest-Responsive Near-Infrared-Luminescent Metal-Organic Cage Organized by Porphyrin Dyes and Yb(III) Complexes
  S. Hosoya, S. Shoji, T. Nakanishi, M. Kobayashi, M. F. Wang, K. Fushimi, T. Taketsugu, Y. Kitagawa, Y. Hasegawa, Inorg. Chem., 2024, 63, 10108–10113
  DOI: 10.1021/acs.inorgchem.4c01348
  
• An Encompassed Representation of Timescale Hierarchies in First-Order Reaction Network
  Y. Nagahata, M. Kobayashi, M. Toda, S. Maeda, T. Taketsugu, T. Komatsuzaki, Proceedings of the National Academy of Sciences of the United States of America, 2024, 121 (21), e2317781121
  DOI: 10.1073/pnas.2317781121
  
• Advanced Theoretical Design of Light-Driven Molecular Rotary Motors: Enhancing Thermal Helix Inversion and Visible-Light Activation
  W. L. Shi, J. Z. Ma, C. W. Jiang, T. Taketsugu, Phys. Chem. Chem. Phys., 2024, ,
  DOI: 10.1039/d4cp00037d
  
• Chiral Tetrakis Eu(III) Complexes with Ammonium Cations for Improved Circularly Polarized Luminescence
  M. Tsurui, R. Takizawa, Y. Kitagawa, M. Wang, M. Kobayashi, T. Taketsugu, Y. Hasegawa, Angew. Chem., Int. Ed., 2024, 63 (34), e202405584
  DOI: 10.1002/anie.202405584
  
• 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
  

2023

• 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
  

2022

• 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
  

2021

• 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
  

2020

• 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

• 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-L_2,3 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

• 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