• Modeling of Active Sites and Mechanism for Oxidative Coupling of Methane over Alkali Tungstate Catalysts
    Z. Wei, W. J. Movick, K. Obata, S. Yoshida, D. Asada, T. Ikeda, A. Nakayama, and K. Takanabe
    J. Phys. Chem. C (in press).
    DOI: 10.1021/acs.jpcc.4c02572
  • Spontaneous-Spin-Polarized 2D π-d Conjugated Frameworks Towards Enhanced Oxygen Evolution Kinetics
    W. S. Lee, H. Maeda, Y. -T. Kuo, K. Muraoka, N. Fukui, K. Takada, S. Sasaki, H. Masunaga, A. Nakayama, H. -K. Tian, H. Nishihara, and K. Sakaushi
    Small (in press).
    DOI: 10.1002/smll.202401987
  • On-the-Fly Kinetic Monte Carlo Simulations with Neural Network Potentials for Surface Diffusion and Reaction
    T. Yokaichiya, T. Ikeda, K. Muraoka, and A. Nakayama
    J. Chem. Phys. 160, 204108 (2024).
    DOI: 10.1063/5.0199240
  • Long-Range Proton and Hydroxide Ion Transfer Dynamics at Water/CeO2 Interface in Nanosecond Regime: Reactive Molecular Dynamics Simulations and Kinetic Analysis
    T. Kobayashi, T. Ikeda, and A. Nakayama
    Chem. Sci. 15, 6816-6832 (2024).
    DOI: 10.1039/D4SC01422G
  • Comprehensive understanding of base catalysis derived from nitrogen species incorporated into the frameworks of silica and carbon porous materials
    A. Kawano, A. Sato, Y. Nakamura, A. Nakayama, T. Moteki, M. Ogura
    Microporous Mesoporous Mater. 370, 113070 (2024).
    DOI: 10.1016/j.micromeso.2024.113070
  • High-pressure phase and pressure-induced phase transition of Ag3YCl6
    K. Maki, K. Muraoka, S. Kawaguchi, T. Tanimoto, A. Nakayama, S. Yokokura, T. Shimada, K. Tadanaga, and A. Miura
    CrystEngComm 26, 1814-1818 (2024).
    DOI: 10.1039/D3CE01185B
  • Synthesis and Structural Analysis of High-Silica ERI Zeolite with Spatially-Biased Al Distribution as a Promising NH3-SCR Catalyst
    J. Zhu, K. Muraoka, T. Ohnishi, Y. Yanaba, M. Ogura, A. Nakayama, T. Wakihara, Z. Liu, and T. Okubo
    Adv. Sci. 11, 2307674 (2024).
    DOI: 10.1002/advs.202307674
  • Kinetic Modeling of Erythritol Deoxydehydration and Consecutive Hydrogenation over the ReOx‑Pd/CeO2 Catalyst
    J. Cao, S. Larasati, M. Yabushita, Y. Nakagawa, J. Wärnå, D. Y. Murzin, D. Asada, A. Nakayama, K. Tomishige
    ACS Catal. 14, 1663–1677 (2024).
    DOI: 10.1021/acscatal.3c04785
  • Catalytic ammonia synthesis on HY zeolite-supported angstrom-size molybdenum cluster
    S. Kamiguchi, K. Asakura, T. Shibayama, T. Yokaichiya, T. Ikeda, A. Nakayama, K. Shimizu, and Z. Hou
    Chem. Sci. 15, 2914-2922 (2024).
    DOI: 10.1039/d3sc05447k
  • Adsorption behavior of atmospheric CO2 with/without water vapor on CeO2 surface
    M. Akatsuka, A. Nakayama, and M. Tamura
    Appl. Catal. B Environ. 343, 123538 (2024).
    DOI: 10.1016/j.apcatb.2023.123538


  • Dimethyl carbonate synthesis from CO2 and methanol over CeO2: Elucidating the surface intermediates and oxygen vacancy-assisted reaction mechanism
    D. Stoian, T. Sugiyama, A. Bansode, F. Medina, W. van Beek, J. Hasegawa, A. Nakayama, and A. Urakawa
    Chem. Sci. 14, 13908-13914 (2023).
    DOI: 10.1039/d3sc04466a
  • Comparative Study between 2-Furonitrile and 2-Cyanopyridine as Dehydrants in Direct Synthesis of Dialkyl Carbonates from CO2 and Alcohols over Cerium Oxide Catalyst
    W. Sun, P. Li, M. Yabushita, Y. Nakagawa, Y. Wang, A. Nakayama, and K. Tomishige
    ChemSusChem 16, e202300768 (2023).
    DOI: 10.1002/cssc.202300768
  • Analysis of Al Site-Directing Ability of Organic Structure-Directing Agents in FER and CHA Zeolites: A Computational Exploration of Energetic Preferences
    K. Oishi, K. Muraoka, and A. Nakayama
    Chem. Comm. 59, 8953-8956 (2023).
    DOI: 10.1039/D3CC01779F
  • Continuous Flow Synthesis of 2-Imidazolidinone from Ethylenediamine Carbamate in Ethylenediamine Solvent over the CeO2 Catalyst: Insights into Catalysis and Deactivation
    R. Fujii, M. Yabushita, D. Asada, M. Tamura, Y. Nakagawa, A. Takahashi, A. Nakayama, and K. Tomishige
    ACS Catal. 13, 1562-1573 (2023).
    DOI: 10.1021/acscatal.2c05721


  • Density Functional Theory Study of Deoxydehydration Reaction by TiO2-Supported Monomeric and Dimeric Molybdenum Oxide Catalysts
    D. Asada, T. Ikeda, K. Muraoka, Y. Nakagawa, K. Tomishige, and A. Nakayama
    J. Phys. Chem. C 126, 20375-20387 (2022).
    DOI: 10.1021/acs.jpcc.2c06018
  • Reaction Mechanism of Deoxydehydration by Ceria-Supported Monomeric Rhenium Catalysts: A Computational Study
    R. Hosaka, D. Asada, J. Cao, M. Tamura, Y. Nakagawa, K. Tomishige, J. Hasegawa, and A. Nakayama
    J. Phys. Chem. C 126, 11566-11573 (2022).
    DOI: 10.1021/acs.jpcc.2c02944
  • Thermally Activated Delayed Fluorescence of Carbazole-Benzophenone Dendrimer with Bulky Substituents
    K. Albrecht, E. Hisamura, M. Furukori, Y. Nakayama, T. Hosokai, K. Nakao, H. Ikebe, and A. Nakayama
    Polym. Chem. 13, 2277-2284 (2022).
    DOI: 10.1039/D2PY00255H
  • Deoxydehydration of Biomass-derived Polyols over Silver-modified Ceria-supported Rhenium Catalyst with Molecular Hydrogen
    K. Yamaguchi, J. Cao, M. Betchaku, Y. Nakagawa, M. Tamura, A. Nakayama, M. Yabushita, and K. Tomishige
    ChemSusChem 15, e202102663 (2022).
    DOI: 10.1002/cssc.202102663
  • Collective bath coordinate mapping of “hierarchy” in hierarchical equations of motion
    T. Ikeda and A. Nakayama
    J. Chem. Phys. 156, 104104 (2022).
    DOI: 10.1063/5.0082936
  • Ab Initio Molecular Dynamics Simulations for Adsorption Structures of Picolinic Acid at the Water/CeO2 Interface
    T. Seki, K. Takeda, and A. Nakayama
    J. Phys. Chem. C 126, 3404–3410 (2022).
    DOI: 10.1021/acs.jpcc.1c10005
  • Heterogeneous Enantioselective Hydrogenation of Ketones by 2-Amino-2′-Hydroxy-1,1′-Binaphthyl-modified CeO2-supported Ir nanoclusters
    M. Tamura, N. Hayashigami, A. Nakayama, Y. Nakagawa, and K. Tomishige
    ACS Catal. 12, 868-876 (2022).
    DOI: 10.1021/acscatal.1c04427


  • Organic Compound Modification of CeO2 and 2-Cyanopyridine Hybrid Catalyst in Carbonate Synthesis from CO2 and Alcohols
    M. Tamura, D. Hiwatashi, Y. Gu, A. Nakayama, Y. Nakagawa, and K. Tomishige
    J. CO2 Util. 54, 101744 (2021).
    DOI: 10.1016/j.jcou.2021.101744
  • Guaiacol Hydrodeoxygenation over Iron-Ceria Catalysts with Platinum Single Atom Alloy Clusters as Promoter
    C. Li, Y. Nakagawa, M. Yabushita, A. Nakayama, and K. Tomishige
    ACS Catal. 11, 11794-12814 (2021).
    DOI: 10.1021/acscatal.1c03539
  • Hydrogen Atom Abstraction by Heterogeneous-Homogeneous Hybrid Catalyst of CeO2 and 2-Cyanopyridine via Redox of CeO2 for C-H Bond Oxidation with Air
    M. Tamura, E. Sagawa, A. Nakayama, Y. Nakagawa, and K. Tomishige
    ACS Catal. 11, 11867-11872 (2021).
    DOI: 10.1021/acscatal.1c03757
  • Detailed Characterization of MoOx-Modified Rh Metal Particles by Ambient-Pressure XPS and DFT Calculations
    R. Toyoshima, J. Kawai, K. Isegawa, H. Kondoh, A. Junkaew, A. Nakayama, T. Asano, M. Tamura, Y. Nakagawa, M. Yabushita, and K. Tomishige
    J. Phys. Chem. C 125, 4540-4549 (2021).
    DOI: 10.1021/acs.jpcc.0c10380
  • Comprehensive Study on Ni- or Ir-based Alloy Catalysts in Hydrogenation of Olefins and Mechanistic Insight
    J. Bai, M. Tamura, A. Nakayama, Y. Nakagawa, and K. Tomishige
    ACS Catal. 11, 3293-3309 (2021).
    DOI: 10.1021/acscatal.0c04615


  • Hydrodeoxygenation of Guaiacol to Phenol over Ceria-Supported Iron Catalysts
    C. Li, Y. Nakagawa, M. Tamura, A. Nakayama, and K. Tomishige
    ACS Catal. 10, 14624-14639 (2020).
    DOI: 10.1021/acscatal.0c04336
  • Catalytic Mechanism of Liquid-Metal Indium for Direct Dehydrogenative Conversion of Methane to Higher Hydrocarbons
    Y. Nisikawa, Y. Ohtsuka, H. Ogihara, R. Rattanawan, M. Gao, A. Nakayama, J. Hasegawa, and I. Yamanaka
    ACS Omega 5, 28158-28167 (2020).
    DOI: 10.1021/acsomega.0c03827
  • Mechanistic Study on Deoxydehydration and Hydrogenation of Methyl Glycosides to Dideoxy Sugars over ReOx-Pd/CeO2 catalyst
    J. Cao, M. Tamura, R. Hosaka, A. Nakayama, J. Hasegawa, Y. Nakagawa, and K. Tomishige
    ACS Catal. 10, 12040-12051 (2020).
    DOI: 10.1021/acscatal.0c02309
  • Extending nudged elastic band method to reaction pathways involving multiple spin states
    L. Zhao, K. Watanabe, N. Nakatani, A. Nakayama, X. Xu, and J. Hasegawa
    J. Chem. Phys. 153, 134114 (2020).
    DOI: 10.1063/5.0021923
  • A detailed analysis of the spin-crossover reaction of H2S binding to heme and the six-coordinated FeP(Im)-HS porphyrin complex
    B. D. Ostojić, P. Schwerdtfeger, A. Nakayama, J. Hasegawa, and D. S. Đorđević
    J. Inorg. Biochem. 206, 111049 (2020).
    DOI: 10.1016/j.jinorgbio.2020.111049
  • Development of a 1,3a,6a-Triazapentalene Derivative as a Compact and Thiol-Specific Fluorescent Labeling Reagent
    A. Nakayama, A. Otani, T. Inokuma, D. Tsuji, H. Mukaiyama, A. Nakayama, K. Itoh, A. Otaka, K. Tanino, and K. Namba
    Commun. Chem. 3, 6 (2020).
    DOI: 10.1038/s42004-019-0250-0


  • Distinct ionic adsorption sites in defective Prussian blue: a 3D-RISM study
    N. Ruankaew, N. Yoshida, Y. Watanabe, A. Nakayama, H. Nakano, and S. Phongphanphanee
    Phys. Chem. Chem. Phys. 21, 22569-22576 (2019).
    DOI: 10.1039/C9CP04355A
  • Theoretical Study on the C-H Activation of Methane by Liquid-Metal Indium: Catalytic Activity of Small Indium Clusters
    Y. Ohtsuka, Y. Nishikawa, H. Ogihara, I. Yamanaka, M. Ratanasak, A. Nakayama, and J. Hasegawa
    J. Phys. Chem. A 123, 8907-8912 (2019).
    DOI: 10.1021/acs.jpca.9b06374
  • Experimental and theoretical study of multinuclear Indium-oxo clusters in CHA zeolite for CH4 activation at room temperature
    Z. Maeno, S. Yasumura, C. Liu, T. Toyao, K. Kon, A. Nakayama, J. Hasegawa, and K. Shimizu
    Phys. Chem. Chem. Phys. 21, 13415-13427 (2019).
    DOI: 10.1039/C9CP01873E
  • Direct Synthesis of Alternating Polycarbonates from CO2 and Diols by Using a Catalyst System of CeO2 and 2-furonitrile
    Y. Gu, K. Matsuda, A. Nakayama, M. Tamura, Y. Nakagawa, and K. Tomishige
    ACS Sustain. Chem. Eng. 7, 6304-6315 (2019).
    DOI: 10.1021/acssuschemeng.8b06870
  • Soft X-ray Li-K and Si-L2,3 Emission from Crystalline and Amorphous Lithium Silicides in Lithium-Ion Batteries Anode
    A. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, and T. Taketsugu
    J. Electrochem. Soc. 166, A5362-A5368 (2019). (Special Issue: Focus Issue of Selected Papers from IMLB 2018)
    DOI: 10.1149/2.0551903jes
  • Constraint Structure Optimization to a Specific Minimum Using Ionization Energy
    I. Harada, A. Nakayama, J. Hasegawa
    J. Comput. Chem. 40, 507-514 (2019). (Special Issue: Memorial Festschrift for Keiji Morokuma)
    DOI: 10.1002/jcc.25738