Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron–Sulfur Proteins Inves... von Sato, Ayaka, Hori, Yuta, Shigeta, Yasuteru

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Revisiting Formic Acid Decomposition by a Graph-Theoretical Approach von Ida, Tomonori, Nishida, Manami, Hori, Yuta

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A machine learning potential construction based on radial distribution function sampling von Watanabe, Natsuki, Hori, Yuta, Sugisawa, Hiroki, Ida, Tomonori, Shoji, Mitsuo, Shigeta, Yasuteru

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Local structure and hydrogen bond characteristics of imidazole molecules for proton conduction in acid and base proton-conducting composite materials von Hori, Yuta, Chikai, Takuma, Ida, Tomonori, Mizuno, Motohiro

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Proton Conduction Mechanism for Anhydrous Imidazolium Hydrogen Succinate Based on Local Structures and Molecular Dynamics von Hori, Yuta, Dekura, Shun, Sunairi, Yoshiya, Ida, Tomonori, Mizuno, Motohiro, Mori, Hatsumi, Shigeta, Yasuteru

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Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses von Shoji, Mitsuo, Watanabe, Natsuki, Hori, Yuta, Furuya, Kenji, Umemura, Masayuki, Boero, Mauro, Shigeta, Yasuteru

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Grinding‐Induced Water Solubility Exhibited by Mechanochromic Luminescent Supramolecular Fibers von Liu, Qiming, Zhang, Tianyue, Ikemoto, Yuka, Shinozaki, Yudai, Watanabe, Go, Hori, Yuta, Shigeta, Yasuteru, Midorikawa, Takemi, Harano, Koji, Sagara, Yoshimitsu

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Deprotonation-Induced and Ion-Pairing-Modulated Diradical Properties of Partially Conjugated Pyrrole–Quinone Conjunction von Sugiura, Shinya, Kubo, Takashi, Haketa, Yohei, Hori, Yuta, Shigeta, Yasuteru, Sakai, Hayato, Hasobe, Taku, Maeda, Hiromitsu

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Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-Imidazole Composites Investigated by Molecular Dynamics Simulations von Hori, Yuta, Suetake, Toshiya, Shigeta, Yasuteru, Ida, Tomonori, Mizuno, Motohiro

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Catalytic Performance of a Dicopper–Oxo Complex for Methane Hydroxylation von Hori, Yuta, Shiota, Yoshihito, Tsuji, Tomokazu, Kodera, Masahito, Yoshizawa, Kazunari

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Ground-State Copper(III) Stabilized by N‑Confused/N-Linked Corroles: Synthesis, Characterization, and Redox Reactivity von Maurya, Yogesh Kumar, Noda, Katsuya, Yamasumi, Kazuhisa, Mori, Shigeki, Uchiyama, Tomoki, Kamitani, Kazutaka, Hirai, Tomoyasu, Ninomiya, Kakeru, Nishibori, Maiko, Hori, Yuta, Shiota, Yoshihito, Yoshizawa, Kazunari, Ishida, Masatoshi, Furuta, Hiroyuki

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Observation of Proton Transfer Coupled Spin Transition and Trapping of Photoinduced Metastable Proton Transfer State in an Fe(II) Complex von Nakanishi, Takumi, Hori, Yuta, Sato, Hiroyasu, Wu, Shu-Qi, Okazawa, Atsushi, Kojima, Norimichi, Yamamoto, Takashi, Einaga, Yasuaki, Hayami, Shinya, Horie, Yusuke, Okajima, Hajime, Sakamoto, Akira, Shiota, Yoshihito, Yoshizawa, Kazunari, Sato, Osamu

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Effects of mechanical grinding on the phase behavior and anhydrous proton conductivity of imidazolium hydrogen succinate von Dekura, Shun, Sunairi, Yoshiya, Okamoto, Kei, Takeiri, Fumitaka, Kobayashi, Genki, Hori, Yuta, Shigeta, Yasuteru, Mori, Hatsumi

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Potential energy construction in the diabatic picture for quantum mechanical rate constants of intermolecular proton transfer von Hori, Yuta, Ida, Tomonori, Mizuno, Motohiro

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Three‐Step Spin State Transition and Hysteretic Proton Transfer in the Crystal of an Iron(II) Hydrazone Complex von Nakanishi, Takumi, Hori, Yuta, Wu, Shuqi, Sato, Hiroyasu, Okazawa, Atsushi, Kojima, Norimichi, Horie, Yusuke, Okajima, Hajime, Sakamoto, Akira, Shiota, Yoshihito, Yoshizawa, Kazunari, Sato, Osamu

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Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement von Nakanishi, Takumi, Hori, Yuta, Shigeta, Yasuteru, Sato, Hiroyasu, Wu, Shu-Qi, Kiyanagi, Ryoji, Munakata, Koji, Ohhara, Takashi, Sato, Osamu

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Optimization of the spin-component-scaled factor for electron propagator method von Lim, Fang-Han, Nishida, Manami, Hori, Yuta, Ida, Tomonori, Mizuno, Motohiro

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A novel approach to Bohmian mechanics using an uncompressed particle method von Sugisawa, Hiroki, Hori, Yuta, Ida, Tomonori, Mizuno, Motohiro

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Theoretical Investigation into a Possibility of Formation of Propylene Oxide Homochirality in Space von Hori, Yuta, Nakamura, Honami, Sakawa, Takahide, Watanabe, Natsuki, Kayanuma, Megumi, Shoji, Mitsuo, Umemura, Masayuki, Shigeta, Yasuteru

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Dual Catalytic Cycle of H2 and H2O Oxidations by a Half-Sandwich Iridium Complex: A Theoretical Study von Ikeda, Kei, Hori, Yuta, Mahyuddin, Muhammad Haris, Shiota, Yoshihito, Staykov, Aleksandar, Matsumoto, Takahiro, Yoshizawa, Kazunari, Ogo, Seiji

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