A theoretical deduction of the shape and size of nanocarbons suitable for hydrogen storage von Ishikawa, Shigeru, Yamabe, Tokio

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Platinum clusters on vacancy-type defects of nanometer-sized graphene patches von Yumura, Takashi, Awano, Tatsuya, Kobayashi, Hisayoshi, Yamabe, Tokio

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Intrinsic reaction coordinate analysis of the conversion of methane to methanol by an iron–oxo species: A study of crossing seams of potential energy surfaces von Yoshizawa, Kazunari, Shiota, Yoshihito, Yamabe, Tokio

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Vibronic interactions and superconductivity in acene anions and cations von Kato, Takashi, Yamabe, Tokio

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Roles of radical characters of pristine and nitrogen-substituted hydrographene in dioxygen bindings von Yumura, Takashi, Kobayashi, Hisayoshi, Yamabe, Tokio

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Stereochemistry of Disilanylene-Containing Cyclic Compounds. Thermal Reactions of cis- and trans-3,4-Benzo-1,2-diisopropyl-1,2-dimethyl-1,2-disilacyclobut-3-ene von Naka, Akinobu, Ikadai, Junnai, Sakata, Jun, Ishikawa, Mitsuo, Hayashi, Yoshihiro, Antonov, Liudmil, Kawauchi, Susumu, Yamabe, Tokio

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The use of nanometer-sized hydrographene species for support material for fuel cell electrode catalysts: a theoretical proposal von YUMURA, Takashi, KIMURA, Keisuke, KOBAYASHI, Hisayoshi, TANAKA, Ryo, OKUMURA, Norio, YAMABE, Tokio

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Theoretical study of hydrogen storage in a truncated tetrahedron hydrocarbon von Ishikawa, Shigeru, Yamabe, Tokio

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Direct Methane−Methanol and Benzene−Phenol Conversions on Fe−ZSM-5 Zeolite:  Theoretical Predictions on the Reaction Pathways and Energetics von Yoshizawa, Kazunari, Shiota, Yoshihito, Yumura, Takashi, Yamabe, Tokio

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Methane−Methanol Conversion by MnO+, FeO+, and CoO+:  A Theoretical Study of Catalytic Selectivity von Yoshizawa, Kazunari, Shiota, Yoshihito, Yamabe, Tokio

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Jahn–Teller effects and charge transfer in the positively charged triphenylene and coronene von Kato, Takashi, Yamabe, Tokio

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The potential energy curve and Langmuir isotherm of hydrogen adsorption by a truncated carbon sphere von Ishikawa, Shigeru, Yamabe, Tokio

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Possible Dissociative Adsorption of CH3OH and CH3NH2 on Si(100)-2 × 1 Surface von Kato, Takashi, Kang, Song-Yun, Xu, Xin, Yamabe, Tokio

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Structure optimization via free energy gradient method: Application to glycine zwitterion in aqueous solution von Okuyama-Yoshida, Naoto, Kataoka, Ken, Nagaoka, Masataka, Yamabe, Tokio

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Abstraction of the Hydrogen Atom of Methane by Iron−Oxo Species:  The Concerted Reaction Path Is Energetically More Favorable von Yoshizawa, Kazunari, Shiota, Yoshihito, Yamabe, Tokio

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Reaction Pathway for the Direct Benzene Hydroxylation by Iron−Oxo Species von Yoshizawa, Kazunari, Shiota, Yoshihito, Yamabe, Tokio

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Energetics of dioxygen binding into graphene patches with various sizes and shapes von Yumura, Takashi, Kobayashi, Hisayoshi, Yamabe, Tokio

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A Cluster Model DFT Study for Oxygen Reduction Reactions von Kobayashi, Hisayoshi, Miura, Toshiko, Takeuchi, Nobuyuki, Yamabe, Tokio

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Reaction Paths for the Conversion of Methane to Methanol Catalyzed by FeO von Yoshizawa, Kazunari, Shiota, Yoshihito, Yamabe, Tokio

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Theoretical study of hydrogen storage in a truncated triangular pyramid molecule consisting of pyridine and benzene rings bridged by vinylene groups von Ishikawa, Shigeru, Nemoto, Tetsushi, Yamabe, Tokio

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