2023年度
2023年度の成果報告(2/7)¶
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成果の種類 |
タイトル |
著者情報 |
会議・研究会・掲載誌名称・開催日・開催地等 |
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論文等 |
Atomic and electronic structures of an Ag-containing 4A zeolite |
S. Hosokawa, K. Kobayashi, A. Koura, F. Shimojo, Y. Tezuka, J. Adachi, Y. Onodera, S. Kohara, H. Tajiri, A. Chokkalingam, T. Wakihara |
Microporous and Mesoporous Materials 359, 112662 (8 pp.) (2023) |
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論文等 |
Large-scale Molecular-dynamics Simulations of SiO2 Melt under High Pressure with Robust Machine-Learning Interatomic Potentials |
D. Wakabayashi, K. Shimamura, A. Koura, and F. Shimojo |
Journal of the Physical Society of Japan 92, 074002 (4 pp.) (2023) |
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論文等 |
Ab initio Molecular Dynamics of the Initial Growth of Few-Layer Graphene on a Cu-Ni(111) Catalyst |
E. B. Yutomo, F. A. Noor, T. Winata, K. Shimamura, A. Koura, and F. Shimojo |
The Journal of Physical Chemistry C 127, 19258 (2023) |
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論文等 |
Construction of Machine-Learning Interatomic Potential Under Heat Flux Regularization and Its Application to Power Spectrum Analysis for Silver Chalcogenides |
K. Shimamura, A. Koura, and F. Shimojo |
Computer Physics Communications 294, 108920 (11 pp.) (2024) |
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論文等 |
Self-Limiting Growth of Monolayer Tungsten Disulfide Nanoribbons on Tungsten Oxide Nanowires |
Hiroo Suzuki , Misaki Kishibuchi , Masaaki Misawa , Kazuma Shimogami , Soya Ochiai , Takahiro Kokura , Yijun Liu , Ryoki Hashimoto , Zheng Liu , Kenji Tsuruta , Yasumitsu Miyata , Yasuhiko Hayashi |
ACS Nano 17(10) 9455-9467 2023年5月 |
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論文等 |
Intermediate State between MoSe2 and Janus MoSeS during Atomic Substitution Process |
Hiroo Suzuki, Yijun Liu, Masaaki Misawa, Chiyu Nakano, Yingzhe Wang, Ryo Nakano, Kentaro Ishimura, Kenji Tsuruta, Yasuhiko Hayashi |
Nano Letters 23(10) 4533-4540 2023年5月 |
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論文等 |
Disorder-induced topological superconductivity in a spherical quantum-Hall–superconductor hybrid |
Koji Kudo, Ryota Nakai, and Kentaro Nomura |
arXiv:2401.04426 |
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論文等 |
Asymmetric Periodic Boundary Conditions for All-Atom Molecular Dynamics and Coarse-Grained Simulations of Nucleic Acids |
Radek Erban, Yuichi Togashi |
Journal of Physical Chemistry B 127 (38), 8257-8267 (2023). |
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論文等 |
SiC表面の熱酸化：データ科学による第一原理分子動力学データの解析 |
森下 徹也, 栢沼 愛, 加藤 智久 |
先進パワー半導体分科会第10回講演会; 2023年12月01日; ANAクラウンプラザホテル金沢 |
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論文等 |
第一原理MDと古典MDにおけるCO2-水界面の比較・検証：カーボンニュートラルへの分子動力学シミュレーション① |
森下 徹也 , 志賀 正茂 |
第37回分子シミュレーション討論会; 2023年12月04日; 福井県県民ホール |
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論文等 |
On generation processes of the dipole/quadrupole-family magnetic field in kinematic dynamos |
Futoshi Takahashi, Yuki Nonaka |
日本地球惑星科学連合2023年大会, 5月21-26日, 千葉市. |
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論文等 |
Numerical study of dynamo action generating equatorially asymmetric magnetic fields |
高橋 太 |
地球電磁気・地球惑星圏学会2023年秋季年会, 9月24-27日, 仙台市. |
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論文等 |
Recipes for anomalous planetary magnetic fields based on symmetry-antisymmetry interaction |
Futoshi Takahashi |
惑星深部研究会, 3月13-14日, 愛媛大学, 松山市. |
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論文等 |
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). |
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論文等 |
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). |
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論文等 |
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). |
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論文等 |
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). |
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論文等 |
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). |
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論文等 |
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). |
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論文等 |
Concepts of Computational Approach to Explore Heterogeneous Catalysts for Direct Methane Conversion |
Y. Tsuji, M. Yoshida, K. Yoshizawa, T. Kamachi |
ChemCatChem |
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論文等 |
Theoretical Mechanistic Investigation of the Dynamic Kinetic Resolution of N-Protected Amino Acid Esters using Phase-Transfer Catalysts |
E. Yamamoto, K. Kobayashi, K. Wakafuji, T. Kamachi, M. Tokunaga |
Journal of Organic Chemistry, 88, 7748-7754, (2023). |
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論文等 |
Catalytic Oxidation of Methane by Wild-Type Cytochrome P450BM3 with Chemically Evolved Decoy Molecules |
S. Ariyasu, K. Yonemura, C. Kasai, Y. Aiba, H. Onoda, Y. Shisaka, H. Sugimoto, T. Tosha, M. Kubo, T. Kamachi, K. Yoshizawa, O. Shoji |
ACS Catalysis 13, 8613-8623, (2023) |
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論文等 |
Prediction of Stable Surfaces of Metal Oxides through the Unsaturated Coordination Index |
S. Yasumura, T. Kamachi, T. Toyao, K. Shimizu, Y. Hinuma |
ACS Omega 8, 29779-29788, (2023) |
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論文等 |
Heterogeneous Cobalt-Catalyzed H2S-Reagent-Free Dialkylpolysulfane Synthesis from Alkenes, Elemental Sulfur, and Hydrogen |
E. Yamamoto, Y. Takaki, Y. Kawai, Y. Kawai, K. Takakura, M. Kimura, H. Murayama, T. Nagao, T. Kamachi, H. Matsueda, S. Otsuki, H. Sakata, M. Tokunaga |
ACS Catalysis 13, 14121-14130, (2023) |
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論文等 |
Oxidation Catalysis of Crystalline Mo3VOx for the Selective Oxidation of Ethane |
S. Ishikawa, K. Shimoda, T. Kamachi, N. Aoki; T. Hagiwara, A. Urakawa, W. Ueda |
ACS Catalysis 13, 15526-15534, (2023) |
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論文等 |
Toroid-rod supramolecular polymorphism derived from conformational isomerism of π-conjugated system |
C. Otsuka, S. Imai, T. Ohkubo, and S. Yagai |
10.1039/D3CC05492F |
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論文等 |
Study of Mechanical Properties of Silicate Minerals by Molecular Dynamics Simulation |
T. Fujimura, Y. Hakozaki, S. Sakuragi, Y Nakajima, K, Murakami, K. Suzuki, I. Maruyama, and T. Ohkubo |
DOI: 10.3151/jact.21.920 |
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論文等 |
Lithium Ion Transport Environment by Molecular Vibrations in Ion-Conducting Glasses |
H. Yamada, K. Ohara, S. Hiroi, A. Sakuda, K. Ikeda, T. Ohkubo, K. Nakada, H. Tsukasaki, H. Nakajima, L. Temleitner, L. Pusztai, S. Ariga, A. Matsuo, J. Ding, T. Nakano, T. Kimura, R. Kobayashi, T. Usuki, S. Tahara, K. Amezawa, Y. Tateyama, S. Mori, A. Hayashi |
DOI: 10.1002/eem2.12612 |
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論文等 |
New Approach to Understanding the Experimental <sup>133</sup>Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations |
T. Ohkubo, A. Takei, Y. Tachi, Y. Fukatsu, K. Deguchi, S. Ohki, T. Shimizu |
DOI: 10.1021/acs.jpca.2c08880 |
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論文等 |
Elucidating the Atomic Structures of the Gel Layer Formed During Aluminoborosilicate Glass Dissolution: An Integrated Experimental and Simulation Study |
K. Furutani, T. Ohkubo, J. Du, K. Ohara, K. Deguchi, S. Ohki, T. Shimizu, Y. Inagaki, R. Matsubara, K. Ishida |
DOI: 10.1021/acs.jpcc.1c10463 |
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論文等 |
A New Universal Force-Field for the Li<sub>2</sub>S-P<sub>2</sub>S<sub>5</sub> System |
S. Ariga, T. Ohkubo, S. Urata, Y. Imamura, T. Taniguchi |
DOI: 10.1039/d1cp05393k |
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論文等 |
Modeling the Structure and Dynamics of Lithium Borosilicate Glasses with Ab Initio Molecular Dynamics Simulations |
T. Ohkubo, S. Urata, Y. Imamura, T. Taniguchi, N. Ishioka, M. Tanida, E. Tsuchida, L. Deng, J. Du |
DOI: 10.1021/acs.jpcc.1c00309 |
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論文等 |
Low-temperature selective oxidation of methane to methanol over a platinum oxide |
Atsushi Takagaki, Yuta Tsuji, Tatsuya Yamasaki, Sun Kim, Tetsuya Shishido, Tatsumi Ishihara, Kazunari Yoshizawa |
公開日 |
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論文等 |
Measuring the nuclear magnetic quadrupole moment of optically trapped ytterbium atoms in the metastable state |
Ayaki Sunaga, Yuiki Takahashi, Amar Vutha, Yoshiro Takahashi |
arXiv:2310.16939 |
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論文等 |
Neutral-to-ionic photoinduced phase transition of tetrathiafulvalene-p-chloranil by electronic and vibrational excitation: A real-time nuclear–electronic dynamics simulation study |
Tatsuki Hanada, Hiroki Uratani, and Hiromi Nakai |
J. Chem. Phys. 159, 054101(2023). |
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論文等 |
Born–Oppenheimer molecular dynamics study on collective protein dynamics invoked by ultrafast photoisomerization of retinal chromophore in bacteriorhodopsin |
Hiromi Nakai, Hiroki Uratani, Toshiki Morioka, and Junichi Ono |
Chem. Phys. Lett. 830, 140818 (2023). |
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論文等 |
Characterization of Irradiation-Induced Novel Voids in Alpha-Quartz |
N. Okada, T. Ohkubo, I. Maruyama, K. Murakami, K. Suzuki |
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論文等 |
Conduction Mechanism in 70Li<sub>2</sub>S-30P<sub>2</sub>S<sub>5</sub> Glass by Ab Initio Molecular Dynamics Simulations: Comparison with Li<sub>7</sub>P<sub>3</sub>S<sub>11</sub> Crystal |
T. Ohkubo, K. Ohara, E. Tsuchida |
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論文等 |
New Insights into the Cs Adsorption on Montmorillonite Clay from <sup>133</sup>Cs Solid-State NMR and Density Functional Theory Calculations |
T. Ohkubo, T. Okamoto, K. Kawamura, R. Guegan, K. Deguchi, S. Ohki, T. Shimizu, Y. Tachi, Y. Iwadate |
DOI: 10.1021/acs.jpca.8b07276 |
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論文等 |
Li Conduction Pathways in Solid-State Electrolytes: Insights from Dynamics and Polarizability |
T. Takahashi, K. Nagagiri, Y. Iwadate, F. Utsuno, H. Yamaguchi, T. Ohkubo |
DOI: 10.1016/j.cplett.2018.03.014 |