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研究論文 TSV

2018
  1. Masashi Hattori, Kentaro Yamamoto, Masaki Matsui, Koji Nakanishi, Toshihiko Mandai, Ashu Choudhary, Yoshitaka Tateyama, Keitaro Sodeyama, Tomoki Uchiyama, Yuki Orikasa, Yusuke Tamenori, Tatsuya Takeguchi, Kiyoshi Kanamura, Yoshiharu Uchimoto. Role of Coordination Structure of Magnesium Ions on Charge and Discharge Behavior of Magnesium Alloy Electrode. The Journal of Physical Chemistry C. 122 [44] (2018) 25204-25210 10.1021/acs.jpcc.8b08558
  2. Jianhui Wang, Yuki Yamada, Keitaro Sodeyama, Eriko Watanabe, Koji Takada, Yoshitaka Tateyama, Atsuo Yamada. Fire-extinguishing organic electrolytes for safe batteries. Nature Energy. 3 [1] (2018) 22-29 10.1038/s41560-017-0033-8
2017
  1. Jun Haruyama, Keitaro Sodeyama, Ikutaro Hamada, Liyuan Han, Yoshitaka Tateyama. First-Principles Study of Electron Injection and Defects at the TiO2/CH3NH3PbI3 Interface of Perovskite Solar Cells. The Journal of Physical Chemistry Letters. 8 [23] (2017) 5840-5847 10.1021/acs.jpclett.7b02622
  2. 館山 佳尚, 袖山 慶太郎, 後瀉敬介, 奥野幸洋. 2次電池の固液界面・電解液反応の第一原理サンプリング解析. 固体物理. 52 [11] (2017) 605-615
  3. Koji Takada, Yuki Yamada, Eriko Watanabe, Jianhui Wang, Keitaro Sodeyama, Yoshitaka Tateyama, Kazuhisa Hirata, Takeo Kawase, Atsuo Yamada. Unusual Passivation Ability of Superconcentrated Electrolytes toward Hard Carbon Negative Electrodes in Sodium-Ion Batteries. ACS Applied Materials & Interfaces. 9 [39] (2017) 33802-33809 10.1021/acsami.7b08414
  4. Jun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama. Atomic Structures and Electronic States at the Surfaces and Interfaces of CH3NH3PbI3 Perovskite. Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications. (2017) 165-182 10.1201/9781315152424-6
  5. Satoshi Kajiyama, Lucie Szabova, Hiroki Iinuma, Akira Sugahara, Kazuma Gotoh, Keitaro Sodeyama, Yoshitaka Tateyama, Masashi Okubo, Atsuo Yamada. Enhanced Li-Ion Accessibility in MXene Titanium Carbide by Steric Chloride Termination. Advanced Energy Materials. 7 [9] (2017) 1601873 10.1002/aenm.201601873
  6. Martin Callsen, Keitaro Sodeyama, Zdeněk Futera, Yoshitaka Tateyama, Ikutaro Hamada. The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics. The Journal of Physical Chemistry B. 121 [1] (2017) 180-188 10.1021/acs.jpcb.6b09203
  7. Jun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama. Cation Mixing Properties toward Co Diffusion at the LiCoO2 Cathode/Sulfide Electrolyte Interface in a Solid-State Battery. ACS Applied Materials & Interfaces. 9 [1] (2017) 286-292 10.1021/acsami.6b08435
2016
  1. Jianhui Wang, Yuki Yamada, Keitaro Sodeyama, Ching Hua Chiang, Yoshitaka Tateyama, Atsuo Yamada. Superconcentrated electrolytes for a high-voltage lithium-ion battery. Nature Communications. 7 [1] (2016) 10.1038/ncomms12032
  2. Yuki Yamada, Kenji Usui, Keitaro Sodeyama, Seongjae Ko, Yoshitaka Tateyama, Atsuo Yamada. Hydrate-melt electrolytes for high-energy-density aqueous batteries. Nature Energy. 1 [10] (2016) 10.1038/nenergy.2016.129
  3. Yusuke Ootani, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama. First-principles study on the cosensitization effects of Ru and squaraine dyes on a TiO2 surface. Surface Science. 649 (2016) 66-71 10.1016/j.susc.2016.01.025
  4. Satoshi Kajiyama, Lucie Szabova, Keitaro Sodeyama, Hiroki Iinuma, Ryohei Morita, Kazuma Gotoh, Yoshitaka Tateyama, Masashi Okubo, Atsuo Yamada. Sodium-Ion Intercalation Mechanism in MXene Nanosheets. ACS Nano. 10 [3] (2016) 3334-3341 10.1021/acsnano.5b06958
  5. Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama. Surface Properties of CH3NH3PbI3 for Perovskite Solar Cells. Accounts of Chemical Research. 49 [3] (2016) 554-561 10.1021/acs.accounts.5b00452
  6. Yukihiro Okuno, Keisuke Ushirogata, Keitaro Sodeyama, Yoshitaka Tateyama. Decomposition of the fluoroethylene carbonate additive and the glue effect of lithium fluoride products for the solid electrolyte interphase: an ab initio study. Physical Chemistry Chemical Physics. 18 [12] (2016) 8643-8653 10.1039/c5cp07583a
  7. J. Scheers, D. Lidberg, K. Sodeyama, Z. Futera, Y. Tateyama. Life of superoxide in aprotic Li–O2 battery electrolytes: simulated solvent and counter-ion effects. Physical Chemistry Chemical Physics. 18 [15] (2016) 9961-9968 10.1039/c5cp08056h
2014
  1. Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama. Termination Dependence of Tetragonal CH3NH3PbI3 Surfaces for Perovskite Solar Cells. The Journal of Physical Chemistry Letters. 5 [16] (2014) 2903-2909 10.1021/jz501510v
  2. Zdenek Futera, Keitaro Sodeyama, Jaroslav V. Burda, Yasuaki Einaga, Yoshitaka Tateyama. A double-QM/MM method for investigating donor–acceptor electron-transfer reactions in solution. Phys. Chem. Chem. Phys.. 16 [36] (2014) 19530-19539 10.1039/c4cp02307b
  3. Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Kazunori Takada, Yoshitaka Tateyama. Space–Charge Layer Effect at Interface between Oxide Cathode and Sulfide Electrolyte in All-Solid-State Lithium-Ion Battery. Chemistry of Materials. 26 [14] (2014) 4248-4255 10.1021/cm5016959
  4. Keitaro Sodeyama, Yuki Yamada, Koharu Aikawa, Atsuo Yamada, Yoshitaka Tateyama. Sacrificial Anion Reduction Mechanism for Electrochemical Stability Improvement in Highly Concentrated Li-Salt Electrolyte. The Journal of Physical Chemistry C. 118 [26] (2014) 14091-14097 10.1021/jp501178n
  5. Wim Van Rossom, Tatyana G. Terentyeva, Keitaro Sodeyama, Yoshitaka Matsushita, Yoshitaka Tateyama, Katsuhiko Ariga, Jonathan P. Hill. Arylpyrrole oligomers as tunable anion receptors. Org. Biomol. Chem.. 12 [29] (2014) 5492-5499 10.1039/c4ob00357h
  6. Yuki Yamada, Keizo Furukawa, Keitaro Sodeyama, Keisuke Kikuchi, Makoto Yaegashi, Yoshitaka Tateyama, Atsuo Yamada. Unusual Stability of Acetonitrile-Based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries. Journal of the American Chemical Society. 136 [13] (2014) 5039-5046 10.1021/ja412807w
  7. Masayuki Ochi, Keitaro Sodeyama, Shinji Tsuneyuki. Optimization of the Jastrow factor using the random-phase approximation and a similarity-transformed Hamiltonian: Application to band-structure calculation for some semiconductors and insulators. The Journal of Chemical Physics. 140 [7] (2014) 074112 10.1063/1.4865500

書籍 TSV

2017
  1. Jun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama. Atomic Structures and Electronic States at the Surfaces and Interfaces of CH3NH3PbI3 Perovskite. Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications. 2017 , 165-18210.1201/9781315152424-6
  2. 館山 佳尚, 袖山 慶太郎, 後瀉敬介, 奥野幸洋. 2次電池の固液界面・電解液反応の第一原理サンプリング解析. 固体物理. 2017 , 605-615

会議録 TSV

口頭発表 TSV

2019
  1. チョーダリー アシュ, 袖山 慶太郎, 館山 佳尚. Effects of Magnesium-Organo-Haloaluminate complex in Magnesium Ion Battery electrolytes: A Car-Parrinello Molecular Dynamics (CPMD) Study. CPMD Meeting 2019. 2019
  2. 小原 真司, 小野寺 陽平, 田原 周太, 小山千尋, 田丸晴香, 増野 敦信, 水野章敏, 織田裕久, 渡邊勇基, 仲田結衣, 尾原幸治, 小林正人, 志賀元紀, 村上元彦, 袖山 慶太郎, 正木匡彦, J. K. R. Weber, 石川毅彦, 坂田 修身, 岡田純平. 量子ビーム実験・宇宙実験・データ駆動型構造モデリングの協奏によるガラス・超高温融体の構造物性研究. 第 5 回放射光連携研究ワークショップ. 2019
2018
  1. チョーダリー アシュ, 袖山 慶太郎, 館山 佳尚. Revisiting Grignard reagent based electrolytes in magnesium-ion battery : a first-principles study. ポスト「京」重点課題5 第5回公開シンポジウム. 2018
  2. 渡部絵里子, 袖山 慶太郎, 山田裕貴, 館山 佳尚, 山田淳夫. 第一原理MD計算によるナトリウムイオン電池用高濃度電解液の電子状態解析. 第59回電池討論会. 2018
  3. 万代俊彦, 宗健也, 袖山 慶太郎, 館山 佳尚, 金村聖志. In situ FT-IR法を用いたROMgCl/Mg(TFSA)2/G3電解液の動的Mg析出溶解挙動の分析. 第59回電池討論会. 2018
  4. 中田 彩子, 宮崎 剛, 袖山 慶太郎. Large-Scale First-Principles Simulation on Li-Intercalated Graphite. AMERICAS INTERNATIONAL MEETING ON ELECTROCHEMISTRY AND SOLID STATE SCIENCE 2018. 2018
  5. 中山 将伸, 館山 佳尚, 袖山 慶太郎. Mi2i蓄電池グループグループ紹介と最近の活動報告. 第7回MI2Iフォーラム. 2018
  6. 館山 佳尚, 袖山 慶太郎. DFT-MD studies on processes at interfaces of organic electrolyte, SEI film and graphite anode. 69th Annual Meeting of the International Society of Electrochemistry. 2018
  7. 館山 佳尚, 奥野幸洋, 後瀉敬介, 袖山 慶太郎. First-Principles Study on Adsorption and Decomposition of Carbonate Electrolyte Molecules at LiNi0.5Mn1.5O4 Cathode Interface. 19th International Meeting on Lithium Batteries (IMLB2018). 2018
  8. CHOUDHARY, Ashu, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. Grignard Reagent Based Electrolytes in Magnesium-Ion Battery : A First-Principles Study. 19th International Meeting on Lithium Batteries. 2018
  9. TATEYAMA, Yoshitaka, Jun Haruyama, SODEYAMA, Keitaro. First-Principles Study on the Microscopic Origin of Interfacial Resistance between Oxide Cathode and Sulfide Electrolyte in All Solid State Battery. 2018 MRS Spring Meeting & Exhibit. 2018
  10. CHOUDHARY, Ashu, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. Revisiting Grignard reagent based electrolytes in magnesium-ion battery : a first-principles study. International Battery Association 2018. 2018
2017
  1. チョーダリー アシュ, 袖山 慶太郎, 館山 佳尚. Computational Study on Electrolytes based on Grignard Reagents for Magnesium-Ion Battery. ポスト「京」重点課題5 第4回公開シンポジウム. 2017
  2. OKUNO, Yukihiro, USHIROGATA, Keisuke, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. Ab Initio Study on Adsorption Structure and Decomposition Reactions of Electrolytes on the LiNi0.5Mn1.5O4. Car-Parrinello Molecular Dynamics in 2017 (CPMD2017). 2017
  3. ISHIKAWA, Atsushi, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. NO + CO Reaction on Rh Surface: DFT Investigation Combined with Microkinetic Analysis. Car-Parrinello Molecular Dynamics in 2017. 2017
  4. CHOUDHARY, Ashu, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. Car-Parrinello Molecular Dynamics (CPMD) Study on Electrolytes based on Grignard Reagents for Magnesium-Ion Battery. Car-Parrinello Molecular Dynamics in 2017. 2017
  5. TATEYAMA, Yoshitaka, Jun Haruyama, SODEYAMA, Keitaro. First-Principles study on interfaces between sulfide electrolyte and cathode in all solid-state battery. Platform for Advanced Scientific Computing Conference (PASC17). 2017
  6. TATEYAMA, Yoshitaka, Jun Haruyama, SODEYAMA, Keitaro. First-principles study on effects of buffer layer, Li depletion, and ion mixing at interfaces between LiCoO2 and sulfide electrolyte in all-solid-state battery. 21th International Conference on Solid State Ionics (SSI-21). 2017
  7. SODEYAMA, Keitaro. First-principles molecular-dynamics study for solid-liquid interface film. 12th Pacific Rim Conference on Ceramic and Glass Technology. 2017
  8. 袖山 慶太郎. リチウムイオン電池の新規電解液材料探索:高濃度Li塩電解液の反応解析. 一般社団法人 資源・素材学会 平成29(2017)年度 春季大会. 2017
  9. SODEYAMA, Keitaro. First-principles study of superconcentrated electrolytes for electrochemically stable and fast-charging lithium-ion batteries. 41st international conference and exposition on advanced ceramic. 2017
  10. 袖山 慶太郎. マテリアルズ・インフォマティクスによるLiイオン電池の高濃度電解液探索. PF研究会「測定しているけど見えていない情報を引き出すためには?〜. 2017
2014
  1. TATEYAMA, Yoshitaka, OTANI, Yusuke, HAN, Liyuan, SODEYAMA, Keitaro. Adsorption, Excitation and Charge Transfer of Black Dye at TiO2 Anatase/Acetonitrile Interface in DSC. The 2nd International Symposium on the Functionality of Organize. 2014
  2. TATEYAMA, Yoshitaka, Keisuke Ushirogata, SODEYAMA, Keitaro, Yukihiro Okuon. DFT-MD blue-moon ensemble study on reductive decomposition of carbonated-based solvent in lithium ion battery. International Symposium on Extended Molecular Dynamics and Enhan. 2014
  3. 館山 佳尚, 大谷 優介, 児玉 小春, 韓 礼元, 袖山 慶太郎. Adsorption, Excitation and Charge Transfer of Black Dye at TiO2 Anatase/Acetonitrile Interface in DSC. 計算分子科学研究拠点 第5回研究会. 2014
  4. TATEYAMA, Yoshitaka, OTANI, Yusuke, KODAMA, Koharu, HAN, Liyuan, SODEYAMA, Keitaro. Adsorption, Excitation and Charge Transfer of Black Dye at TiO2 Anatase/Acetonitrile Interface in DSC. 65th Annual Meeting of the International Society of Electrochemi. 2014
  5. 館山 佳尚, 大谷 優介, 児玉 小春, 韓 礼元, 袖山 慶太郎. Acetonitrile Solution Effect on Ru N749 Dye Adsorption and Excitation at TiO2 Anatase Interface. The 3rd Tsukuba Workshop on Organic Photovoltaics. 2014
2013
  1. SODEYAMA, Keitaro, USHIROGATA, Keisuke, OKUNO, Yukihiro, TATEYAMA, Yoshitaka. DFT-MD study of additive effects on reductive decomposition of carbonate-based solvent toward solid electrolyte interphase formation . 224th ECS Meeting. 2013
  2. Johan Scheers, FUTERA, Zdenek, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. Lithium-air batteries: a DFT-MD study of the stability of Li+ + O2*- and LiO*- in DMSO and PC electrolytes. 224th ECS Meeting. 2013
  3. 奥野 幸洋, 後瀉 敬介, 袖山 慶太郎, 館山 佳尚. 第一原理分子動力学計算によるリチウムイオン二次電池電解液および添加剤のSEI形成反応解析. 第54回電池討論会. 2013
  4. 後瀉 敬介, 袖山 慶太郎, 館山 佳尚, 奥野 幸洋. 第一原理分子動力学計算によるリチウムイオン二次電池電解液および添加剤のSEI形成反応解析. 2013年電気化学会季大会. 2013
  5. 館山 佳尚, 袖山 慶太郎, 後瀉 敬介, 奥野 幸洋. DFT-MD自由エネルギー計算による リチウムイオン電池電解液・添加剤の還元反応解析. 第7回分子科学討論会2013. 2013
  6. TATEYAMA, Yoshitaka, USHIROGATA, Keisuke, SODEYAMA, Keitaro, Yukihiro Okuno. Car-Parrinello MD and blue-moon ensemble study on reductive decomposition of carbonate-based solvent in lithium ion battery. CPMD2013. 2013
  7. 隅田 真人, 袖山 慶太郎, 城野亮太, 館山 佳尚. アナターゼTiO2(101)表面に吸着したアセトニトリル分子の電子状態. 物性研究所共同利用スパコン合同研究会「計算物性物理学の新展開」. 2013
2011
  1. 隅田 真人, 袖山 慶太郎, 館山 佳尚. 色素増感太陽電池電極アナターゼTiO2 (101)/アセトニトリル界面に おける水分子の影響. 第31回 表面科学 学術講演会. 2011
  2. SODEYAMA, Keitaro, SUMITA, Masato, TATEYAMA, Yoshitaka. Protonated carboxyl anchor for stable adsorption of N749 Ru dye (black dye) on TiO2 anatase (101) surface. The 14th ASIAN Workshop. 2011
  3. TATEYAMA, Yoshitaka, SUMITA, Masato, SODEYAMA, Keitaro. First-Principles Study on Semiconductor Electrode/Liquid Interfaces for Photocatalysis and Dye-Sensitised Solar Cell . Intl Sympo on Atomically Controlled Fabrication Technology. 2011
  4. SUMITA, Masato, SODEYAMA, Keitaro, HAN, Liyuan, TATEYAMA, Yoshitaka. Water Contamination Effect on Liquid Acetonitrile / TiO2 Anatase (101) Interface for Durable Dye-sensitized Solar Cell . The 14th Asian Workshop on First-Principles Electronic Structure. 2011
  5. TATEYAMA, Yoshitaka, SODEYAMA, Keitaro, SUMITA, Masato. Adsorption and photoexcitation of black dye (N749 Ru dye) on TiO2 anatase (101) surface for dye-sensitised solar cell . ICTP-SISSA Workshop on New Materials for Renewable Energy. 2011
  6. 袖山 慶太郎, 隅田 真人, 館山 佳尚. 色素増感太陽電池におけるRu(II)ポリピリジル錯体のTiO2アナターゼ(101)表面吸着構造および励起状態に関する理論的研究. 日本物理学会2011年秋季大会. 2011
  7. 隅田 真人, 袖山 慶太郎, 館山 佳尚. 固液界面の大規模第一原理計算. 第2回「学際計算科学による新たな知の発見・統合・創出」シンポジウ. 2011
  8. SODEYAMA, Keitaro, SUMITA, Masato, TATEYAMA, Yoshitaka. Adsorption and excitation of black-dye on TiO2 anatase(101) surface for dye-sensitized solar cells. ISTCP-VII (Congress of the International Society for Theoretical. 2011
  9. SODEYAMA, Keitaro, SUMITA, Masato, TATEYAMA, Yoshitaka. First-principles study on Ru(4,4. APS march meeting 2011. 2011
2010
  1. 小堀 知輝, 館山 佳尚, 袖山 慶太郎, 常行 真司. FMO法に基づく三体項を導入した電子状態計算手法の開発. 分子科学討論会2010. 2010

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