publications

Google Scholar

ResearcherID

ORCiD

Scopus

researchmap

Articles in Peer Reviewed Journals:

• Controlling Aluminum Siting in Low-Silica Zeolite Frameworks: A Post-Synthetic Approach Exemplified by MAZ-type Topology
  Y. Yoshida, K. Yamashita, K. Muraoka, M. Hasumi, R. Osuga, Y. Yanaba, K. Nakajima, A. Nakayama, T. Wakihara, T. Okubo, and K. Iyoki
  Chem. Mater. (in press).
  DOI: 10.1021/acs.chemmater.5c01813

• Unveiling the Structural Factors Governing the Diffusion of Ethene in Small-Pore Zeolites through Machine Learning
  J. Ping, K. Muraoka, Z. Liu, and A. Nakayama
  J. Phys. Chem. Lett. 16, 11673–11682 (2025).
  DOI: 10.1021/acs.jpclett.5c02629

• Grand Canonical Monte Carlo Simulations for Hydrogen Adsorption on Metal Surfaces Using Neural Network Potentials
  T. Kanno, T. Ikeda, and A. Nakayama
  J. Chem. Theory Comput. 21, 10755–10764 (2025).
  DOI: 10.1021/acs.jctc.5c01344

• Continuous-Flow Synthesis of Organic Urea Derivatives from CO2-Absorbed Alkanolamines over CeO2 Catalyst
  S. Mihara, N. Mizutani, H. Terada, M. Yabushita, T. Endo, Y. Nakagawa, A. Nakayama, and K. Tomishige
  Green Chem. 27, 14852–14872 (2025).
  DOI: 10.1039/D5GC05210F

• Synergy Effects in a Bimetallic Ru−Pt Alloy Catalyst for Low-H2-Pressure Hydrogenolysis of Low-Density Polyethylene
  Y. Yamazaki, X. Jin, W. Sun, S. Yamamoto, K. Nomoto, K. Takahashi, H. Miura, T. Shishido, A. Nakayama, and K. Nozaki
  Chem. Eur. J. 31, e02158 (2025).
  DOI: 10.1002/chem.202502158

• Direct Synthesis of Polycarbonate Diols with Tunable Molecular Weights from Atmospheric Flow CO2 and Diols
  P. Chen, H. Lin, Y. Kita, K. Nakao, T. Arai, A. Nakayama, and M. Tamura
  Energy Fuels 39, 20506–20516 (2025).
  DOI: 10.1021/acs.energyfuels.5c03942

• Focused Thermal Energy at Atomic Microwave Antenna Sites for Ecocatalysis
  R. Ishibashi, F. Kishimoto, T. Yoshioka, H. Yamada, K. Muraoka, T. Ina, H. Taniguchi, A. Nakayama, T. Wakihara, and K. Takanabe
  Sci. Adv. 11, eady4043 (2025).
  DOI: 10.1126/sciadv.ady4043

• Drawing Boundaries between Feasible and Unfeasible Zeolite Intergrowths using High-Throughput Computational Screening with Synthesis Validation
  K. Oishi, K. Muraoka, S. Toyama, T. Iwata, T. Seki, N. Shibata, K. Iyoki, T. Wakihara, T. Okubo, and A. Nakayama
  Nat. Mater. 24, 1978–1984 (2025).
  DOI: 10.1038/s41563-025-02377-6

• Biomass to Aviation-Fuel-Range Hydrocarbon Conversion over Pd-Mo/γ-Al2O3 Catalysts: Revealing Synergistic Active Sites and Reaction Pathways
  W. Zhu, Z. Luo, F. Miao, L. Liu, and A. Nakayama
  Chem. Eng. J. 523, 168697 (2025).
  DOI: 10.1016/j.cej.2025.168697

• Conformational Constraints in [Ni(PR2NR′2)2] Complexes for Tuning H2 Production and Oxidation: A DFT-Based Ligand Design Study
  S. Hadsadee, M. Ratanasak, P. Naweephattana, S. Morita, R. Miyazaki, K. Iida, A. Nakayama, S. Jungsuttiwong, and J. Hasegawa
  RCS Adv. 15, 35961–35970 (2025).
  DOI: 10.1039/d5ra05545h

• Reaction Mechanism of Silylation of C−O Bonds in Alkyl Ethers over Supported Gold Catalysts: Experimental and Theoretical Investigations
  Y. Tsunesada, T. Ikeda, K. Muraoka, M. Doi, H. Miura, T. Shishido, and A. Nakayama
  Phys. Chem. Chem. Phys. 27, 18651–18657 (2025).
  DOI: 10.1039/D5CP01973G

• Knowledge-Informed Molecular Design for Zeolite Synthesis Using General-Purpose Pretrained Large Language Models Toward Human-Machine Collaboration
  S. Ito, K. Muraoka, and A. Nakayama
  Chem. Mater. 37, 2447–2456 (2025).
  DOI: 10.1021/acs.chemmater.4c02726

• Computational Insight into Selective Hydrogenolysis over Monomeric MoOx-modified Rh Catalyst in the Aqueous Phase
  K. Takei, T. Ikeda, K. Muraoka, Y. Nakagawa, K. Tomishige, and A. Nakayama
  J. Phys. Chem. C 129, 5361–5368 (2025).
  DOI: 10.1021/acs.jpcc.4c08142

• Organic-Free Synthesis of High-Silica Zeolite Y with Aluminophosphate as the Aluminum Carrier
  Q. Zhao, J. Ling, J. Wang, Y. Gao, H. Liu, Z. Zhang, J. Jiang, A. Nakayama, J. Li, K. Muraoka, P. Wu, and L. Xu
  Angew. Chem. Int. Ed. 64, e202420080 (2025).
  DOI: 10.1002/anie.202420080

• Lattice oxygen insertion mechanism in CeO2-catalyzed reactions in water: nitrile hydration reaction
  T. Endo, T. Ikeda, K. Muraoka, Y. Kita, M. Tamura, and A. Nakayama
  Chem. Sci. 16, 939-951 (2025).
  DOI: 10.1039/D4SC06294A

• Generalization of Biasing Particle Insertion and Deletion for Grand Canonical Monte Carlo Simulation
  T. Ikeda and A. Nakayama
  J. Chem. Theory Comput. 20, 9364–9377 (2024).
  DOI: 10.1021/acs.jctc.4c00755

• Acid-Base Bifunctional Catalysis of the Lewis Acidic Isolated Co(OH)2 and Basic N Anion Generated from CeO2 and 2-Cyanopyridine
  M. Tamura, M. Haga, A. Junkaew, D. Asada, R. Ichikawa, R. Toyoshima, A. Nakayama, H. Kondo, Y. Nakagawa, and K. Tomishige
  ACS Catal. 14, 13015–13029 (2024).
  DOI: 10.1021/acscatal.4c02378

• Stress-Induced Martensitic Transformation in Na3YCl6
  A. Miura, K. Muraoka, K. Maki, S. Kawaguchi, K. Hikima, H. Muto, A. Matsuda, I. Yamane, T. Shimada, H. Ito, Y. Mizuguchi, C. Moriyoshi, H. Nakajima, S. Mori, H. Oike, A. Nakayama, W. Sun, N. C. Rosero-Navarro, and K. Tadanaga
  J. Am. Chem. Soc. 146, 25263–25269 (2024).
  DOI: 10.1021/jacs.4c09476

• 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 128, 12969-12977 (2024).
  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 20, 2401987 (2024).
  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, and 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, 12794-12814 (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, 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 Sustainable 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

• Highly Efficient Thermally Activated Delayed Fluorescence Organic Light-Emitting Diodes with Fully Solution-Processed Organic Multilayered Architecture: Impact of Terminal Substitution on Carbazole-Benzophenone Dendrimer and Interfacial Engineering
  K. Matsuoka, K. Albrecht, A. Nakayama, K. Yamamoto, and K. Fujita
  ACS Appl. Mater. Interfaces 10, 33343-33352 (2018).
  DOI: 10.1021/acsami.8b09451

• A First-Order Interacting Space Approach to Excited-State Molecular Interaction: Solvatochromic shift of p-Coumaric Acid and Retinal Schiff Base
  K. Yanai, K. Ishimura, A. Nakayama, and J. Hasegawa
  J. Chem. Theory Comput. 14, 3643-3655 (2018).
  DOI: 10.1021/acs.jctc.7b01089

• Lithiation Products of Silicon Anode Based on Soft X-ray Emission Spectroscopy: A Theoretical Study
  A. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, and T. Taketsugu
  J. Phys. Chem. C 122, 11096-11108 (2018).
  DOI: 10.1021/acs.jpcc.8b00489

• Catalytic Cyclopropanation by Myoglobin Reconstituted with Iron Porphycene: Acceleration of Catalysis due to Rapid Formation of the Carbene Species
  K. Oohora, H. Meichin, L. Zhao, M. W. Wolf, A. Nakayama, J. Hasegawa, N. Lehnert, and T. Hayashi
  J. Am. Chem. Soc. 139, 17265-17268 (2017).
  DOI: 10.1021/jacs.7b10154

• Formation of a New, Strongly Basic Nitrogen Anion by Metal Oxide Modification
  M. Tamura, R. Kishi, A. Nakayama, Y. Nakagawa, J. Hasegawa, and K. Tomishige
  J. Am. Chem. Soc. 139, 11857-11867 (2017).
  DOI: 10.1021/jacs.7b05227

• Photo-induced β-Elimination of 9-Fluorenylmethanol Leading to Dibenzofulvene
  H. Nageh, L. Zhao, A. Nakayama, J. Hasegawa, Y. Wang, and T. Nakano
  Chem. Comm. 53, 8431-8434 (2017).
  DOI: 10.1039/C7CC03297H

• Thermally activated delayed fluorescence OLEDs with fully solution processed organic layers exhibiting nearly 10% external quantum efficiency
  K. Albrecht, K. Matsuoka, D. Yokoyama, Y. Sakai, A. Nakayama, K. Fujita, and K. Yamamoto
  Chem. Comm. 53, 2439-2442 (2017).
  DOI: 10.1039/C6CC09275F

• Electronic Polarization Effect of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model Study
  K. Yanai, K. Ishimura, A. Nakayama, M. W. Schmidt, M. S. Gordon, and J. Hasegawa
  J. Phys. Chem. A 120, 10273-10280 (2016).
  DOI: 10.1021/acs.jpca.6b10552

• Spin-Blocking Effect in CO and H2 Binding Reactions to Molybdenocene and Tungstenocene: A Theoretical Study on the Reaction Mechanism via the Minimum Energy Intersystem Crossing Point
  K. Watanabe, N. Nakatani, A. Nakayama, M. Higashi, and J. Hasegawa
  Inorg. Chem. 55, 8082-8090 (2016).
  DOI:10.1021/acs.inorgchem.6b01187

• A DFT and multi-configurational perturbation theory study on O2 binding to a model heme compound via the spin-change barrier
  Y. Kitagawa, Y. Chen, N. Nakatani, A. Nakayama, and J. Hasegawa
  Phys. Chem. Chem. Phys. 18, 18137-18144 (2016).
  DOI: 10.1039/C6CP02329K

• Total Synthesis of Palau'amine
  K. Namba, K. Takeuchi, Y. Kaihara, M. Oda, A. Nakayama, A. Nakayama, M. Yoshida, and K. Tanino
  Nature Commun. 6, 8731 (2015).
  DOI: 10.1038/ncomms9731

• Energy dissipative photoprotective mechanism of carotenoid spheroidene from the photoreaction center of purple bacteria Rhodobacter sphaeroides
  S. Arulmozhiraja, N. Nakatani, A. Nakayama, and J. Hasegawa
  Phys. Chem. Chem. Phys. 17, 23468-23480 (2015).
  DOI: 10.1039/C5CP03089G

• Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation
  K. Niimi, T. Taketsugu, and A. Nakayama
  Phys. Chem. Chem. Phys. 17, 7872-7880 (2015).
  DOI: 10.1039/C5CP00568J

• Excited-State Relaxation of Hydrated Thymine and Thymidine Measured by Liquid-Jet Photoelectron Spectroscopy: Experiment and Simulation
  F. Buchner, A. Nakayama, S. Yamazaki, H. -H. Ritze, and A. Lübcke
  J. Am. Chem. Soc. 137, 2931-2938 (2015).
  DOI: 10.1021/ja511108u

• HXeI and HXeH in Ar, Kr, and Xe matrices: Experiment and simulation
  C. Zhu, K. Niimi, T. Taketsugu, M. Tsuge, A. Nakayama, and L. Khriachtchev
  J. Chem. Phys. 142, 054305-1-10 (2015).
  DOI: 10.1063/1.4906875

• Synthesis of yellow and red fluorescent 1,3a,6a-triazapentalenes and the theoretical investigation of their optical properties
  K. Namba, A. Osawa, A. Nakayama, A. Mera, F. Tano, Y. Chuman, E. Sakuda, T. Taketsugu, K. Sakaguchi, N. Kitamura, and K. Tanino
  Chem. Sci. 6, 1083-1093 (2015).
  DOI: 10.1039/C4SC02780A

• Quantum Chemical Investigations on the Nonradiative Deactivation Pathways of Cytosine Derivatives
  A. Nakayama, S. Yamazaki, and T. Taketsugu
  J. Phys. Chem. A 118, 9429-9437 (2014).
  DOI: 10.1021/jp506740r

• Excited States of a Significantly Ruffled Porphyrin: Computational Study on Structure-Induced Rapid Decay Mechanism via Intersystem Crossing
  F. -Q. Bai, N. Nakatani, A. Nakayama, and J. Hasegawa
  J. Phys. Chem. A 118, 4184-4194 (2014).
  DOI: 10.1021/jp502349h

• 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, and T. Taketsugu
  J. Am. Chem. Soc. 136, 6542-6545 (2014).
  DOI: 10.1021/ja500393g

• Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN
  A. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu
  Top. Catal. 57, 1032-1041 (2014).
  DOI: 10.1007/s11244-014-0267-7

• Vibrational Shifts of HXeCl in Matrix Environments
  K. Niimi, A. Nakayama, Y. Ono, and T. Taketsugu
  J. Phys. Chem. A 118, 380-387 (2014).
  DOI: 10.1021/jp411298p

• LiHe spectra from brown dwarfs to helium clusters
  N. F. Allard, A. Nakayama, F. Stienkemeier, J. F. Kielkopf, G. Guillon, and A. Viel
  Adv. Space Res. 54, 1290-1296 (2014).
  DOI: 10.1016/j.asr.2013.08.032

• Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: Excited-state QM/MM molecular dynamics simulations
  A. Nakayama, G. Arai, S. Yamazaki, and T. Taketsugu
  J. Chem. Phys. 139, 214304-1-11 (2013).
  DOI: 10.1063/1.4833563

• Functionalization of Monolayer h-BN by a Metal Support for the Oxygen Reduction Reaction
  A. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu
  J. Phys. Chem. C 117, 21359-21370 (2013).
  DOI: 10.1021/jp406751n

• Photophysics of cytosine tautomers: new insights into the nonradiative decay mechanisms from MS-CASPT2 potential energy calculations and excited-state molecular dynamics simulations
  A. Nakayama, Y. Harabuchi, S. Yamazaki, and T. Taketsugu
  Phys. Chem. Chem. Phys. 15, 12322-12339 (2013).
  DOI: 10.1039/C3CP51617B

• Nonprecious-Metal-Assisted Photochemical Hydrogen Production from ortho-Phenylenediamine
  T. Matsumoto, H. -C Chang, M. Wakizaka, S. Ueno, A. Kobayashi, A. Nakayama, T. Taketsugu, and M. Kato
  J. Am. Chem. Soc. 135, 8646-8654 (2013).
  DOI: 10.1021/ja4025116

• A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism
  Y. Harabuchi, M. Ishii, A. Nakayama, T. Noro, and T. Taketsugu
  J. Chem. Phys. 138, 064305-1-7 (2013).
  DOI: 10.1063/1.4790611

• Absorption spectra of Na atoms in dense He
  N. F. Allard, A. Nakayama, F. Spiegelman, J. F. Kielkopf, and F. Stienkemeier
  Euro. Phys. J. D 67, 52-1-8 (2013).
  DOI: 10.1140/epjd/e2013-30523-x

• Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction
  A. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu
  Phys. Chem. Chem. Phys. 15, 2809-2820 (2013).
  DOI: 10.1039/C2CP42907A

• Trifurcation of the reaction pathway
  Y. Harabuchi, A. Nakayama, and T. Taketsugu
  Comput. Theor. Chem. 1000, 70-74 (2012).
  DOI: 10.1016/j.comptc.2012.09.024

• Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices
  A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
  J. Chem. Phys. 136, 054506-1-8 (2012).
  DOI: 10.1063/1.3680562

• Ultrafast Nonradiative Decay of Electronically Excited States of Malachite Green: Ab Initio Calculations
  A. Nakayama and T. Taketsugu
  J. Phys. Chem. A 115, 8808-8815 (2011).
  DOI: 10.1021/jp203415m

• Photolysis mechanism of a squarylium dye
  K. Katayama, T. Shoji, K. Naito, T. Eitoku, and A. Nakayama
  J. Photochem. Photobiol. A 214, 264-268 (2010).
  DOI: 10.1016/j.jphotochem.2010.07.009

• Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ* state
  Y. Ootani, K. Satoh, A. Nakayama, T. Noro, and T. Taketsugu
  J. Chem. Phys. 131, 194306-1-10 (2009).
  DOI: 10.1063/1.3263918

• Speed-up of Ab Initio Hybrid Monte Carlo and Ab Initio Path Integral Hybrid Monte Carlo Simulations by Using an Auxiliary Potential Energy Surface
  A. Nakayama, T. Taketsugu, and M. Shiga
  Chem. Lett. 38, 976-977 (2009).
  DOI: 10.1246/cl.2009.976

• Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution
  D. Kina, P. Arora, A. Nakayama, T. Noro, M. S. Gordon, and T. Taketsugu
  Int. J. Quantum Chem. 109, 2308-2318 (2009).
  DOI: 10.1002/qua.22157

• Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface
  A. Nakayama, N. Seki, and T. Taketsugu
  J. Chem. Phys. 130, 024107-1-10 (2009).
  DOI: 10.1063/1.3055910

• Ab Initio QM/MM Molecular Dynamics Study on the Excited-State Hydrogen Transfer of 7-Azaindole in Water Solution
  D. Kina, A. Nakayama, T. Noro, T. Taketsugu, and M. S. Gordon
  J. Phys. Chem. A. 112, 9675-9683 (2008).
  DOI: 10.1021/jp804368p

• Complex-time velocity autocorrelation functions for Lennard-Jones fluids with quantum pair-product propagators
  J. Kegerreis, A. Nakayama, and N. Makri
  J. Chem. Phys. 128, 184509-1-9 (2008).
  DOI: 10.1063/1.2911925

• Ab initio path integral ring polymer molecular dynamics: Vibrational spectra of molecules
  M. Shiga and A. Nakayama
  Chem. Phys. Lett. 451, 175-181 (2008).
  DOI: 10.1016/j.cplett.2007.11.091

• Symmetrized correlation function for liquid para-hydrogen using complex-time pair-product propagators
  A. Nakayama and N. Makri
  J. Chem. Phys. 125, 024503-1-10 (2006).
  DOI: 10.1063/1.2209682

• Long-time behavior of quantized distributions in forward-backward semiclassical dynamics
  J. Liu, A. Nakayama, and N. Makri
  Mol. Phys. 104, 1267-1274 (2006).
  DOI: 10.1080/00268970500525754

• Simulation of dynamical properties of normal and superfluid helium
  A. Nakayama and N. Makri
  Proc. Natl. Acad. Sci. USA 102, 4230-4234 (2005).
  DOI: 10.1073/pnas.0501127102

• FORWARD-BACKWARD SEMICLASSICAL SIMULATION OF DYNAMICAL PROCESSES IN LIQUIDS
  N. Makri, A. Nakayama, and N. J. Wright
  J. Theor. Comp. Chem. 3, 391-417 (2004).
  DOI: 10.1142/s0219633604001112

• Forward-backward semiclassical dynamics for systems of indistinguishable particles
  A. Nakayama and N. Makri
  Chem. Phys. 304, 147-158 (2004).
  DOI: 10.1016/j.chemphys.2004.06.029

• Quantum dynamics in simple fluids
  C. P. Lawrence, A. Nakayama, N. Makri, and J. L. Skinner
  J. Chem. Phys. 120, 6621-6624 (2004).
  DOI: 10.1063/1.1645783

• Forward-backward semiclassical dynamics for quantum fluids using pair propagators: Application to liquid para-hydrogen
  A. Nakayama and N. Makri
  J. Chem. Phys. 119, 8592-8605 (2003).
  DOI: 10.1063/1.1611473

• Path integral Monte Carlo study on the structure and absorption spectra of alkali atoms (Li, Na, K) attached to superfluid helium clusters
  A. Nakayama and K. Yamashita
  J. Chem. Phys. 114, 780-791 (2001).
  DOI: 10.1063/1.1322071

• Theoretical study on the structure of Na+-doped helium clusters: Path integral Monte Carlo calculations
  A. Nakayama and K. Yamashita
  J. Chem. Phys. 112, 10966-10975 (2000).
  DOI: 10.1063/1.481736

Book Chapters:

• N. Nakatani, A. Nakayama, and J. Hasegawa
  "Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited States" in "Frontiers of Quantum Chemistry", edited by M. J. Wójcik, H. Nakatsuji, B. Kirtman, and Y. Ozaki (Springer Singapore, 2018), pp 289-313.
  DOI: 10.1007/978-981-10-5651-2_13

• A. Nakayama and T. Taketsugu
  "Enhancement of Sampling Efficiency in ab initio Monte Carlo Simulations Using an Auxiliary Potential Energy Surface" in "Advances in Quantum Monte Carlo (ACS Symposium Series, Vol. 1094)", edited by S. Tanaka, S. M. Rothstein, and W. A. Lester Jr. (Oxford University Press, 2012), Chapter 3, pp 27-40.
  DOI: 10.1021/bk-2012-1094.ch003

• T. Taketsugu, D. Kina, A. Nakayama, T. Noro, and M. S. Gordon
  "QM/MM study of excited state solvation dynamics of biomolecules" in "Hydrogen Bonding and Transfer in the Excited States", edited by K. -L. Han and G. -J. Zhao (Wiley, 2010), pp 579-588.
  DOI: 10.1002/9780470669143.ch25

Conference Proceedings:

• A QM/MM Study of Absorption Spectra of Uracil Derivatives in Aqueous Solution
  A. Nakayama
  AIP Conf. Proc. 1790, 020018 (2016).
  DOI: 10.1063/1.4968644

• Absorption spectra of NaHe from white dwarfs to helium clusters
  N. F. Allard, A. Nakayama, F. Spiegelman, J. F. Kielkopf, and F. Stienkemeier
  J. Phys. Conf. Ser. 397, 012067 (2012).
  DOI: 10.1088/1742-6596/397/1/012067

• Absorption spectra of alkali atoms attached to superfluid helium clusters: A path integral Monte Carlo study
  A. Nakayama and K. Yamashita
  AIP Conf. Proc. 559, 265-272 (2001).
  DOI: 10.1063/1.1370636

Review Articles:

    will be updated soon...