Publications

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics

  • Aggregation-Induced Emission Mechanism of Styrene Derivative: A Theoretical Study
    Aarzoo, K. Saita, M. Kobayashi, T. Tsuneda, T. Taketsugu, R. Roy, Phys. Chem. Chem. Phys., 2025, ,
    DOI: 10.1039/d4cp04742g
  • Theoretical Understanding and Prediction of Metal-Doped CeO2 Catalysts for Ammonia Dissociation
    Y. Shen, W. Kaewraung, M. Gao, Phys. Chem. Chem. Phys., 2025, ,
    DOI: 10.1039/d5cp00430f
  • 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
  • An Automated Reaction Route Mapping for the Reaction of NO and Active Species on Ag4 Clusters in Zeolites
    S. Yasumura, T. Kato, T. Toyao, Z. Maeno, K. Shimizu, Phys. Chem. Chem. Phys., 2023, 12,
    DOI: 10.1039/d2cp04761f
  • 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
  • Multistructural Microiteration Combined with QM/MM-ONIOM Electrostatic Embedding
    K. Suzuki, S. Maeda, Phys. Chem. Chem. Phys., 2022, 24, 16762-16773
    DOI: 10.1039/d2cp02270b
  • Leveraging Algorithmic Search in Quantum Chemical Reaction Path Finding
    A. Nakao, Y. Harabuchi, S. Maeda, K. Tsuda, Phys. Chem. Chem. Phys., 2022, 24, 10305-10310
    DOI: 10.1039/d2cp01079h
  • Quantitative Determination of Cation-Pi Interactions between Metal Ions and Aromatic Groups in Aqueous Media by a Hydrogel Donnan Potential Method
    H. L. Fan, H. L. Guo, T. Kurokawa, J. P. Gong, Phys. Chem. Chem. Phys., 2022, 24, 6126-6132
    DOI: 10.1039/d1cp05622k
  • 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
  • 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
  • Electronic Structure of the Ni(Salen) Complex Studied by Core-Level Spectroscopies
    G. I. Svirskiy, A. V. Generalov, N. A. Vinogradov, X. O. Brykalova, A. V. Vereshchagin, O. V. Levin, A. G. Lyalin, A. B. Preobrajenski, A. S. Vinogradov, Phys. Chem. Chem. Phys., 2021, 23, 11015-11027
    DOI: 10.1039/d1cp00511a
  • Substitution Effect on the Nonradiative Decay and Trans -> Cis Photoisomerization Route: A Guideline to Develop Efficient Cinnamate-Based Sunscreens
    S. N. Kinoshita, Y. Harabuchi, Y. Inokuchi, S. Maeda, M. Ehara, K. Yamazaki, T. Ebata, Phys. Chem. Chem. Phys., 2021, 23, 13
    DOI: 10.1039/d0cp04402d