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館山 佳尚
Address
305-0044 茨城県つくば市並木1-1 [アクセス]

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論文 TSV

2021
  1. Shisheng Li, Jinhua Hong, Bo Gao, Yung‐Chang Lin, Hong En Lim, Xueyi Lu, Jing Wu, Song Liu, Yoshitaka Tateyama, Yoshiki Sakuma, Kazuhito Tsukagoshi, Kazu Suenaga, Takaaki Taniguchi. Tunable Doping of Rhenium and Vanadium into Transition Metal Dichalcogenides for Two‐Dimensional Electronics. Advanced Science. (2021) 2004438-1-2004438-8
  2. 館山 佳尚. 全固体電池の電極ー電解質界面のイオン・電子挙動に関する理論計算研究. 応用物理. (2021) 424-427
  3. Shogo Wakazaki, Qiumin Liu, Randy Jalem, Takumi Nishikubo, Yuki Sakai, Naoki Matsui, Guowei Zhao, Kota Suzuki, Kei Shigematsu, Takafumi Yamamoto, Ryoji Kanno, Hena Das, Yoshitaka Tateyama, Masaki Azuma. High-Pressure Synthesis and Lithium-Ion Conduction of Li<sub>4</sub>OBr<sub>2</sub> Derivatives with a Layered Inverse-Perovskite Structure. Chemistry of Materials. 33 [23] (2021) 9194-9201 10.1021/acs.chemmater.1c02713
  4. Yong Youn, Bo Gao, Azusa Kamiyama, Kei Kubota, Shinichi Komaba, Yoshitaka Tateyama. Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery. npj Computational Materials. 7 [1] (2021) 10.1038/s41524-021-00515-7
  5. Toshihiko Mandai, Yong Youn, Yoshitaka Tateyama. Remarkable electrochemical and ion-transport characteristics of magnesium-fluorinated alkoxyaluminate–diglyme electrolytes for magnesium batteries. Materials Advances. 2 [19] (2021) 6283-6296 10.1039/d1ma00448d
  6. Francesca Celine I. Catalan, Le The Anh, Junepyo Oh, Emiko Kazuma, Norihiko Hayazawa, Norihito Ikemiya, Naoki Kamoshida, Yoshitaka Tateyama, Yasuaki Einaga, Yousoo Kim. Localized Graphitization on Diamond Surface as a Manifestation of Dopants. Advanced Materials. 33 [42] (2021) 2103250 10.1002/adma.202103250
  7. Shisheng Li, Yung-Chang Lin, Jinhua Hong, Bo Gao, Hong En Lim, Xu Yang, Song Liu, Yoshitaka Tateyama, Kazuhito Tsukagoshi, Yoshiki Sakuma, Kazu Suenaga, Takaaki Taniguchi. Mixed-Salt Enhanced Chemical Vapor Deposition of Two-Dimensional Transition Metal Dichalcogenides. Chemistry of Materials. 33 [18] (2021) 7301-7308 10.1021/acs.chemmater.1c01652
  8. Randy Jalem, Yoshitaka Tateyama, Kazunori Takada, Masanobu Nakayama. First-Principles DFT Study on Inverse Ruddlesden–Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li<sup>+</sup>-Ion Batteries. Chemistry of Materials. 33 [15] (2021) 5859-5871 10.1021/acs.chemmater.1c00124
  9. Le The Anh, Francesca Celine I. Catalan, Yousoo Kim, Yasuaki Einaga, Yoshitaka Tateyama. Boron position-dependent surface reconstruction and electronic states of boron-doped diamond(111) surfaces: an <i>ab initio</i> study. Physical Chemistry Chemical Physics. 23 [29] (2021) 15628-15634 10.1039/d1cp00689d
  10. Hong-Kang Tian, Randy Jalem, Masaki Matsui, Toshihiko Mandai, Hidetoshi Somekawa, Yoshitaka Tateyama. Tuning the performance of a Mg negative electrode through grain boundaries and alloying toward the realization of Mg batteries. Journal of Materials Chemistry A. 9 [27] (2021) 15207-15216 10.1039/d1ta02419a
  11. Ryoma Sasaki, Makoto Moriya, Yuki Watanabe, Kazunori Nishio, Taro Hitosugi, Yoshitaka Tateyama. Peculiarly fast Li-ion conduction mechanism in a succinonitrile-based molecular crystal electrolyte: a molecular dynamics study. Journal of Materials Chemistry A. 9 [26] (2021) 14897-14903 10.1039/d1ta02809j
  12. Yuuki Sugawara, Keigo Kamata, Atsushi Ishikawa, Yoshitaka Tateyama, Takeo Yamaguchi. Efficient Oxygen Evolution Electrocatalysis on CaFe<sub>2</sub>O<sub>4</sub> and Its Reaction Mechanism. ACS Applied Energy Materials. 4 [4] (2021) 3057-3066 10.1021/acsaem.0c02710
  13. F. A. Vásquez, N. C. Rosero-Navarro, A. Miura, R. Jalem, Y. Goto, M. Nagao, Y. Tateyama, K. Tadanaga, J. A. Calderón. Kinetic Control of the Li<sub>0.9</sub>Mn<sub>1.6</sub>Ni<sub>0.4</sub>O<sub>4</sub> Spinel Structure with Enhanced Electrochemical Performance. ACS Applied Materials &amp; Interfaces. 13 [12] (2021) 14056-14067 10.1021/acsami.0c17886
  14. Bo Gao, Randy Jalem, Yoshitaka Tateyama. First-Principles Study of Microscopic Electrochemistry at the LiCoO<sub>2</sub> Cathode/LiNbO<sub>3</sub> Coating/β-Li<sub>3</sub>PS<sub>4</sub> Solid Electrolyte Interfaces in an All-Solid-State Battery. ACS Applied Materials &amp; Interfaces. 13 [10] (2021) 11765-11773 10.1021/acsami.0c19091
  15. Atsushi Ishikawa, Yoshitaka Tateyama. A First-Principles Microkinetics for Homogeneous–Heterogeneous Reactions: Application to Oxidative Coupling of Methane Catalyzed by Magnesium Oxide. ACS Catalysis. 11 [5] (2021) 2691-2700 10.1021/acscatal.0c04104
  16. Azusa Kamiyama, Kei Kubota, Daisuke Igarashi, Yong Youn, Yoshitaka Tateyama, Hideka Ando, Kazuma Gotoh, Shinichi Komaba. MgO‐Template Synthesis of Extremely High Capacity Hard Carbon for Na‐Ion Battery. Angewandte Chemie International Edition. 60 [10] (2021) 5114-5120 10.1002/anie.202013951
  17. Atsushi Ishikawa, Yoshitaka Tateyama. Hybrid Functional Study of H-Abstraction from Methane by Li-Doped, Pristine and Stepped MgO(100) and MgO(110) Surfaces. Catalysis Letters. 151 [3] (2021) 627-633 10.1007/s10562-020-03358-x
  18. Marcela Calpa, Nataly Carolina Rosero-Navarro, Akira Miura, Randy Jalem, Yoshitaka Tateyama, Kiyoharu Tadanaga. Chemical stability of Li4PS4I solid electrolyte against hydrolysis. Applied Materials Today. 22 (2021) 100918 10.1016/j.apmt.2020.100918
2020
  1. Feilure Tuerxun, Kentaro Yamamoto, Toshihiko Mandai, Yoshitaka Tateyama, Koji Nakanishi, Tomoki Uchiyama, Toshiki Watanabe, Yusuke Tamenori, Kiyoshi Kanamura, Yoshiharu Uchimoto. Effect of Interaction among Magnesium Ions, Anion, and Solvent on Kinetics of the Magnesium Deposition Process. The Journal of Physical Chemistry C. 124 [52] (2020) 28510-28519 10.1021/acs.jpcc.0c08268
  2. Hong-Kang Tian, Randy Jalem, Bo Gao, Yuta Yamamoto, Shunsuke Muto, Miyuki Sakakura, Yasutoshi Iriyama, Yoshitaka Tateyama. Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolyte with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an Explicit Interface Model. ACS Applied Materials &amp; Interfaces. 12 [49] (2020) 54752-54762 10.1021/acsami.0c16463
  3. Yukihiro Okuno, Jun Haruyama, Yoshitaka Tateyama. Comparative Study on Sulfide and Oxide Electrolyte Interfaces with Cathodes in All-Solid-State Battery via First-Principles Calculations. ACS Applied Energy Materials. 3 [11] (2020) 11061-11072 10.1021/acsaem.0c02033
  4. Randy Jalem, Akitoshi Hayashi, Fumika Tsuji, Atsushi Sakuda, Yoshitaka Tateyama. First-Principles Calculation Study of Na+ Superionic Conduction Mechanism in W- and Mo-Doped Na3SbS4 Solid Electrolytes. Chemistry of Materials. 32 [19] (2020) 8373-8381 10.1021/acs.chemmater.0c02318
  5. Kasumi Miyazaki, Norio Takenaka, Eriko Watanabe, Yuki Yamada, Yoshitaka Tateyama, Atsuo Yamada. First-Principles Study on the Cation-Dependent Electrochemical Stabilities in Li/Na/K Hydrate-Melt Electrolytes. ACS Applied Materials & Interfaces. 12 [38] (2020) 42734-42738 10.1021/acsami.0c10472
  6. Nataly Carolina Rosero-Navarro, Ryunosuke Kajiura, Randy Jalem, Yoshitaka Tateyama, Akira Miura, Kiyoharu Tadanaga. Significant Reduction in the Interfacial Resistance of Garnet-Type Solid Electrolyte and Lithium Metal by a Thick Amorphous Lithium Silicate Layer. ACS Applied Energy Materials. 3 [6] (2020) 5533-5541 10.1021/acsaem.0c00511
  7. Feilure Tuerxun, Kentaro Yamamoto, Masashi Hattori, Toshihiko Mandai, Koji Nakanishi, Ashu Choudhary, Yoshitaka Tateyama, Keitaro Sodeyama, Aiko Nakao, Tomoki Uchiyama, Masaki Matsui, Kazuki Tsuruta, Yusuke Tamenori, Kiyoshi Kanamura, Yoshiharu Uchimoto. Determining Factor on the Polarization Behavior of Magnesium Deposition for Magnesium Battery Anode. ACS Applied Materials & Interfaces. 12 [23] (2020) 25775-25785 10.1021/acsami.0c03696
  8. Takeshi Baba, Keitaro Sodeyama, Yoshiumi Kawamura, Yoshitaka Tateyama. Li-ion transport at the interface between a graphite anode and Li2CO3 solid electrolyte interphase: ab initio molecular dynamics study. Physical Chemistry Chemical Physics. 22 [19] (2020) 10764-10774 10.1039/c9cp06608j
  9. Bo Gao, Randy Jalem, Yoshitaka Tateyama. Surface-Dependent Stability of the Interface between Garnet Li7La3Zr2O12 and the Li Metal in the All-Solid-State Battery from First-Principles Calculations. ACS Applied Materials & Interfaces. 12 [14] (2020) 16350-16358 10.1021/acsami.9b23019
  10. Atsushi Ishikawa, Yoshitaka Tateyama. What Is the Active Site for the Oxidative Coupling of Methane Catalyzed by MgO? A Metadynamics-Biased Ab Initio Molecular Dynamics Study. The Journal of Physical Chemistry C. 124 [11] (2020) 6054-6062 10.1021/acs.jpcc.9b09959
  11. Bo Gao, Randy Jalem, Yanming Ma, Yoshitaka Tateyama. Li+ Transport Mechanism at the Heterogeneous Cathode/Solid Electrolyte Interface in an All-Solid-State Battery via the First-Principles Structure Prediction Scheme. Chemistry of Materials. 32 [1] (2020) 85-96 10.1021/acs.chemmater.9b02311
  12. M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama. Possible high-potential ilmenite type Na1MO3 (M=V–Ni) cathodes realized by dominant oxygen redox reaction. Physical Review Materials. 4 [1] (2020) 10.1103/physrevmaterials.4.015401
2019
  1. 館山 佳尚. ヘテロ固固界面現象の第一原理計算アプローチ:全固体電池界面解析に向けて. CERAMICS JAPAN. (2019) 481-484
  2. 館山 佳尚. リチウムイオン電池 Solid Electrolyte Interphase (SEI) に関する第一原理計算研究. Journal of Computer Chemistry, Japan. 18 [1] (2019) 18-28 10.2477/jccj.2018-0046
  3. Atsushi Ishikawa, Keitaro Sodeyama, Yasuhiko Igarashi, Tomofumi Nakayama, Yoshitaka Tateyama, Masato Okada. Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents. Physical Chemistry Chemical Physics. 21 [48] (2019) 26399-26405 10.1039/c9cp03679b
  4. Takao Tsuneda, Yoshitaka Tateyama. On principal features of organic electrolyte molecules in lithium ion battery performance. Physical Chemistry Chemical Physics. 21 [41] (2019) 22990-22998 10.1039/c9cp03980e
  5. Kasumi Miyazaki, Norio Takenaka, Eriko Watanabe, Shota Iizuka, Yuki Yamada, Yoshitaka Tateyama, Atsuo Yamada. First-Principles Study on the Peculiar Water Environment in a Hydrate-Melt Electrolyte. The Journal of Physical Chemistry Letters. 10 [20] (2019) 6301-6305 10.1021/acs.jpclett.9b02207
  6. Yoshitaka Tateyama, Bo Gao, Randy Jalem, Jun Haruyama. Theoretical picture of positive electrode–solid electrolyte interface in all-solid-state battery from electrochemistry and semiconductor physics viewpoints. Current Opinion in Electrochemistry. 17 (2019) 149-157 10.1016/j.coelec.2019.06.003
  7. Atsushi Ishikawa, Yoshitaka Tateyama. Reaction energy benchmarks of hydrocarbon combustion by Gaussian basis and plane wave basis approaches. Journal of Computational Chemistry. 40 [20] (2019) 1866-1873 10.1002/jcc.25838
  8. Chizu Yamaguchi, Keisuke Natsui, Shota Iizuka, Yoshitaka Tateyama, Yasuaki Einaga. Electrochemical properties of fluorinated boron-doped diamond electrodes via fluorine-containing plasma treatment. Physical Chemistry Chemical Physics. 21 [25] (2019) 13788-13794 10.1039/c8cp07402j
  9. Toshihiko Mandai, Kenji Tatesaka, Kenya Soh, Hyuma Masu, Ashu Choudhary, Yoshitaka Tateyama, Ryuta Ise, Hiroaki Imai, Tatsuya Takeguchi, Kiyoshi Kanamura. Modifications in coordination structure of Mg[TFSA]2-based supporting salts for high-voltage magnesium rechargeable batteries. Physical Chemistry Chemical Physics. 21 [23] (2019) 12100-12111 10.1039/c9cp01400d
  10. Seiji Kasahara, Taiga Ogose, Norihito Ikemiya, Takashi Yamamoto, Keisuke Natsui, Yasuyuki Yokota, Raymond A. Wong, Shota Iizuka, Nagahiro Hoshi, Yoshitaka Tateyama, Yousoo Kim, Masashi Nakamura, Yasuaki Einaga. In Situ Spectroscopic Study on the Surface Hydroxylation of Diamond Electrodes. Analytical Chemistry. 91 [8] (2019) 4980-4986 10.1021/acs.analchem.8b03834
  11. Tribidasari A. Ivandini, Takeshi Watanabe, Takahiro Matsui, Yusuke Ootani, Shota Iizuka, Ryo Toyoshima, Hideyuki Kodama, Hiroshi Kondoh, Yoshitaka Tateyama, Yasuaki Einaga. Influence of Surface Orientation on Electrochemical Properties of Boron-Doped Diamond. The Journal of Physical Chemistry C. 123 [9] (2019) 5336-5344 10.1021/acs.jpcc.8b10406
  12. Yukihiro Okuno, Keisuke Ushirogata, Keitaro Sodeyama, Ganes Shukri, Yoshitaka Tateyama. Structures, Electronic States, and Reactions at Interfaces between LiNi0.5Mn1.5O4 Cathode and Ethylene Carbonate Electrolyte: A First-Principles Study. The Journal of Physical Chemistry C. 123 [4] (2019) 2267-2277 10.1021/acs.jpcc.8b10625
  13. M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama. Oxygen Redox Promoted by Na Excess and Covalency in Hexagonal and Monoclinic Na2−xRuO3 Polymorphs. Journal of The Electrochemical Society. 166 [3] (2019) A5343-A5348 10.1149/2.0521903jes
2018
  1. 館山佳尚. カー・パリネロ分子動力学(CPMD)ワークショップ. 固体物理. [7] (2018) 401-406
  2. 館山佳尚. ホウ素ドープダイヤモンド電極界面反応の理論計算. NEW DIAMOND. [2] (2018) 13-15
  3. Randy Jalem, Masanobu Nakayama, Yusuke Noda, Tam Le, Ichiro Takeuchi, Yoshitaka Tateyama, Hisatsugu Yamazaki. A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data. Science and Technology of Advanced Materials. 19 [1] (2018) 231-242 10.1080/14686996.2018.1439253
  4. Lucie Szabová, Matteo Farnesi Camellone, Fabio Negreiros Ribeiro, Vladimír Matolín, Yoshitaka Tateyama, Stefano Fabris. Dynamical Solvent Effects on the Charge and Reactivity of Ceria-Supported Pt Nanoclusters. The Journal of Physical Chemistry C. 122 [48] (2018) 27507-27515 10.1021/acs.jpcc.8b09154
  5. 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
  6. Atsushi Ishikawa, Yoshitaka Tateyama. First-Principles Microkinetic Analysis of NO + CO Reactions on Rh(111) Surface toward Understanding NOx Reduction Pathways. The Journal of Physical Chemistry C. 122 [30] (2018) 17378-17388 10.1021/acs.jpcc.8b05906
  7. Filip Dvořák, Lucie Szabová, Viktor Johánek, Matteo Farnesi Camellone, Vitalii Stetsovych, Mykhailo Vorokhta, Andrii Tovt, Tomáš Skála, Iva Matolínová, Yoshitaka Tateyama, Josef Mysliveček, Stefano Fabris, Vladimír Matolín. Bulk Hydroxylation and Effective Water Splitting by Highly Reduced Cerium Oxide: The Role of O Vacancy Coordination. ACS Catalysis. 8 [5] (2018) 4354-4363 10.1021/acscatal.7b04409
  8. M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama. Oxygen redox in hexagonal layered NaxTMO3 (TM = 4d elements) for high capacity Na ion batteries. Journal of Materials Chemistry A. 6 [8] (2018) 3747-3753 10.1039/c7ta10826e
  9. 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. Seiji Kasahara, Keisuke Natsui, Takeshi Watanabe, Yasuyuki Yokota, Yousoo Kim, Shota Iizuka, Yoshitaka Tateyama, Yasuaki Einaga. Surface Hydrogenation of Boron-Doped Diamond Electrodes by Cathodic Reduction. Analytical Chemistry. 89 [21] (2017) 11341-11347 10.1021/acs.analchem.7b02129
  3. TATEYAMA, Yoshitaka, SODEYAMA, Keitaro, Keisuke Ushirogata, Yukihiro Okuno. 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
  4. 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
  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. Makito Takagi, Tetsuya Taketsugu, Hiori Kino, Yoshitaka Tateyama, Kiyoyuki Terakura, Satoshi Maeda. Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon. Physical Review B. 95 [18] (2017) 10.1103/physrevb.95.184110
  7. 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
  8. 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. Yoshiyuki Miyamoto, Yoshitaka Tateyama, Norihisa Oyama, Takahisa Ohno. Conservation of the pure adiabatic state in Ehrenfest dynamics of the photoisomerization of molecules. Scientific Reports. 5 [1] (2016) 10.1038/srep18220
  3. Marco Fronzi, Yoshitaka Tateyama, Nicola Marzari, Michael Nolan, Enrico Traversa. First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO $$_3$$ 3 perovskite under strain conditions. Materials for Renewable and Sustainable Energy. 5 [4] (2016) 10.1007/s40243-016-0078-9
  4. Takeshi Kashiwada, Takeshi Watanabe, Yusuke Ootani, Yoshitaka Tateyama, Yasuaki Einaga. A Study on Electrolytic Corrosion of Boron-Doped Diamond Electrodes when Decomposing Organic Compounds. ACS Applied Materials & Interfaces. 8 [42] (2016) 28299-28305 10.1021/acsami.5b11638
  5. 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
  6. Matteo Farnesi Camellone, Fabio Negreiros Ribeiro, Lucie Szabová, Yoshitaka Tateyama, Stefano Fabris. Catalytic Proton Dynamics at the Water/Solid Interface of Ceria-Supported Pt Clusters. Journal of the American Chemical Society. 138 [36] (2016) 11560-11567 10.1021/jacs.6b03446
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
2015
  1. Yuki Yamada, Ching Hua Chiang, Keitaro Sodeyama, Jianhui Wang, Yoshitaka Tateyama, Atsuo Yamada. Corrosion Prevention Mechanism of Aluminum Metal in Superconcentrated Electrolytes. ChemElectroChem. 2 [11] (2015) 1687-1694 10.1002/celc.201500235
  2. Takeo Ohsawa, Shigenori Ueda, Motohiro Suzuki, Yoshitaka Tateyama, Jesse R. Williams, Naoki Ohashi. Investigating crystalline-polarity-dependent electronic structures of GaN by hard x-ray photoemission and ab-initio calculations. Applied Physics Letters. 107 [17] (2015) 171604 10.1063/1.4934842
  3. Keisuke Ushirogata, Keitaro Sodeyama, Zdenek Futera, Yoshitaka Tateyama, Yukihiro Okuno. Near-Shore Aggregation Mechanism of Electrolyte Decomposition Products to Explain Solid Electrolyte Interphase Formation. Journal of The Electrochemical Society. 162 [14] (2015) A2670-A2678 10.1149/2.0301514jes
  4. Ryota Jono, Yoshitaka Tateyama, Koichi Yamashita. A method to calculate redox potentials relative to the normal hydrogen electrode in nonaqueous solution by using density functional theory-based molecular dynamics. Physical Chemistry Chemical Physics. 17 [40] (2015) 27103-27108 10.1039/c5cp05029d
  5. Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama. First-Principles Study of Ion Diffusion in Perovskite Solar Cell Sensitizers. Journal of the American Chemical Society. 137 [32] (2015) 10048-10051 10.1021/jacs.5b03615
  6. Kazunori Takada, Narumi Ohta, Yoshitaka Tateyama. Recent Progress in Interfacial Nanoarchitectonics in Solid-State Batteries. Journal of Inorganic and Organometallic Polymers and Materials. 25 [2] (2015) 205-213 10.1007/s10904-014-0127-8
  7. Lucie Szabová, Yoshitaka Tateyama, Vladimír Matolín, Stefano Fabris. Water Adsorption and Dissociation at Metal-Supported Ceria Thin Films: Thickness and Interface-Proximity Effects Studied with DFT+U Calculations. The Journal of Physical Chemistry C. 119 [5] (2015) 2537-2544 10.1021/jp5109152
  8. Yusuke Ootani, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama. Possibility of NCS Group Anchor for Ru Dye Adsorption to Anatase TiO2(101) Surface: A Density Functional Theory Investigation. The Journal of Physical Chemistry C. 119 [1] (2015) 234-241 10.1021/jp5075434
2014
  1. Zdenek Futera, Takeshi Watanabe, Yasuaki Einaga, Yoshitaka Tateyama. First Principles Calculation Study on Surfaces and Water Interfaces of Boron-Doped Diamond. The Journal of Physical Chemistry C. 118 [38] (2014) 22040-22052 10.1021/jp506046m
  2. 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
  3. 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
  4. Yoshitaka Tateyama, Masato Sumita, Yusuke Ootani, Koharu Aikawa, Ryota Jono, Liyuan Han, Keitaro Sodeyama. Acetonitrile Solution Effect on Ru N749 Dye Adsorption and Excitation at TiO2 Anatase Interface. The Journal of Physical Chemistry C. 118 [30] (2014) 16863-16871 10.1021/jp5004006
  5. 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
  6. 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
  7. 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
  8. 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/jp412807w
  9. Jan Labuta, Zdenek Futera, Shinsuke Ishihara, Hana Kouřilová, Yoshitaka Tateyama, Katsuhiko Ariga, Jonathan P. Hill. Chiral Guest Binding as a Probe of Macrocycle Dynamics and Tautomerism in a Conjugated Tetrapyrrole. Journal of the American Chemical Society. 136 [5] (2014) 2112-2118 10.1021/ja4124175
2013
  1. Fengxia Geng, Renzhi Ma, Akira Nakamura, Kosho Akatsuka, Yasuo Ebina, Yusuke Yamauchi, Nobuyoshi Miyamoto, Yoshitaka Tateyama, Takayoshi Sasaki. Unusually stable ~100-fold reversible and instantaneous swelling of inorganic layered materials. Nature Communications. 4 [1] (2013) 10.1038/ncomms2641
  2. Hiroyoshi Momida, Yusuke Asari, Yoshimichi Nakamura, Yoshitaka Tateyama, Takahisa Ohno. Hydrogen-enhanced vacancy embrittlement of grain boundaries in iron. Physical Review B. 88 [14] (2013) 10.1103/physrevb.88.144107
  3. Tomoki Kobori, Keitaro Sodeyama, Takao Otsuka, Yoshitaka Tateyama, Shinji Tsuneyuki. Trimer effects in fragment molecular orbital-linear combination of molecular orbitals calculation of one-electron orbitals for biomolecules. The Journal of Chemical Physics. 139 [9] (2013) 094113 10.1063/1.4818599
  4. Keisuke Ushirogata, Keitaro Sodeyama, Yukihiro Okuno, Yoshitaka Tateyama. Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery. Journal of the American Chemical Society. 135 [32] (2013) 11967-11974 10.1021/ja405079s
  5. Chuanjiang Qin, Youhei Numata, Shufang Zhang, Ashraful Islam, Xudong Yang, Keitaro Sodeyama, Yoshitaka Tateyama, Liyuan Han. A Near-Infraredcis-Configured Squaraine Co-Sensitizer for High-Efficiency Dye-Sensitized Solar Cells. Advanced Functional Materials. 23 [30] (2013) 3782-3789 10.1002/adfm.201203384
  6. Youhei Numata, Ashraful Islam, Keitaro Sodeyama, Zhen-Hua Chen, Yoshitaka Tateyama, Liyuan Han. Substitution effects of Ru–terpyridyl complexes on photovoltaic and carrier transport properties in dye-sensitized solar cells. Journal of Materials Chemistry A. 1 [36] (2013) 11033 10.1039/c3ta12152f
  7. Greg Pawin, Adam Z. Stieg, Catherine Skibo, Maricarmen Grisolia, Reto R. Schilittler, Véronique Langlais, Yoshitaka Tateyama, Christian Joachim, James K. Gimzewski. Amplification of Conformational Effects via tert-Butyl Groups: Hexa-tert-butyl Decacyclene on Cu(100) at Room Temperature. Langmuir. 29 [24] (2013) 7309-7317 10.1021/la304634n
  8. Yu Seok Yang, Takuma Yasuda, Hayato Kakizoe, Hiroyuki Mieno, Hiori Kino, Yoshitaka Tateyama, Chihaya Adachi. High performance organic field-effect transistors based on single-crystal microribbons and microsheets of solution-processed dithieno[3,2-b:2′,3′-d]thiophene derivatives. Chemical Communications. 49 [58] (2013) 6483 10.1039/c3cc42114g
  9. Yasuhiro Kosaki, Hironori Izawa, Shinsuke Ishihara, Kohsaku Kawakami, Masato Sumita, Yoshitaka Tateyama, Qingmin Ji, Venkata Krishnan, Shunichi Hishita, Yusuke Yamauchi, Jonathan P. Hill, Ajayan Vinu, Seimei Shiratori, Katsuhiko Ariga. Nanoporous Carbon Sensor with Cage-in-Fiber Structure: Highly Selective Aniline Adsorbent toward Cancer Risk Management. ACS Applied Materials & Interfaces. 5 [8] (2013) 2930-2934 10.1021/am400940q
  10. Taizo Mori, Masaaki Akamatsu, Ken Okamoto, Masato Sumita, Yoshitaka Tateyama, Hideki Sakai, Jonathan P Hill, Masahiko Abe, Katsuhiko Ariga. Micrometer-level naked-eye detection of caesium particulates in the solid state. Science and Technology of Advanced Materials. 14 [1] (2013) 015002 10.1088/1468-6996/14/1/015002
  11. Hironori Izawa, Kohsaku Kawakami, Masato Sumita, Yoshitaka Tateyama, Jonathan P. Hill, Katsuhiko Ariga. β-Cyclodextrin-crosslinked alginate gel for patient-controlled drug delivery systems: regulation of host–guest interactions with mechanical stimuli. Journal of Materials Chemistry B. 1 [16] (2013) 2155 10.1039/c3tb00503h
  12. Masato Sumita, Keitaro Sodeyama, Ryota Jono, Liyuan Han, Yoshitaka Tateyama. Electronic structure of acetonitrile adsorbed on the anatase TiO2 (101) surface. Chemical Physics Letters. 556 (2013) 225-229 10.1016/j.cplett.2012.11.060
2012
  1. Ryota Jono, Masato Sumita, Yoshitaka Tateyama, Koichi Yamashita. Redox Reaction Mechanisms with Non-triiodide Mediators in Dye-Sensitized Solar Cells by Redox Potential Calculations. The Journal of Physical Chemistry Letters. 3 [23] (2012) 3581-3584 10.1021/jz301589a
  2. Marco Fronzi, Silvia Cereda, Yoshitaka Tateyama, Alessandro De Vita, Enrico Traversa. Ab initioinvestigation of defect formation at ZrO2-CeO2interfaces. Physical Review B. 86 [8] (2012) 10.1103/physrevb.86.085407
  3. TATEYAMA, Yoshitaka. 第一原理計算による光触媒系TiO2/H2O界面の原子スケール解析. 表面科学. 33 [6] (2012) 345-350
  4. Kun Zhang, Shufang Zhang, Keitaro Sodeyama, Xudong Yang, Han Chen, Masatoshi Yanagida, Yoshitaka Tateyama, Liyuan Han. A New Factor Affecting the Performance of Dye-Sensitized Solar Cells in the Presence of 4-tert-Butylpyridine. Applied Physics Express. 5 [4] (2012) 042303 10.1143/apex.5.042303
  5. Keitaro Sodeyama, Masato Sumita, Conn O’Rourke, Umberto Terranova, Ashraful Islam, Liyuan Han, David R. Bowler, Yoshitaka Tateyama. Protonated Carboxyl Anchor for Stable Adsorption of Ru N749 Dye (Black Dye) on a TiO2 Anatase (101) Surface. The Journal of Physical Chemistry Letters. 3 [4] (2012) 472-477 10.1021/jz201583n
2011
  1. Masato Sumita, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama. Water Contamination Effect on Liquid Acetonitrile/TiO2 Anatase (101) Interface for Durable Dye-Sensitized Solar Cell. The Journal of Physical Chemistry C. 115 [40] (2011) 19849-19855 10.1021/jp206910f
  2. Masato Sumita, Kazuya Saito, Yoshitaka Tateyama. Computational study on photo- and thermo-reactions between tetra-tert-butyl-substituted cyclobutadiene and tetrahedrane. Computational and Theoretical Chemistry. 969 [1-3] (2011) 44-52 10.1016/j.comptc.2011.05.011
  3. Yuji Okawa, Swapan K. Mandal, Chunping Hu, Yoshitaka Tateyama, Stefan Goedecker, Shigeru Tsukamoto, Tsuyoshi Hasegawa, James K. Gimzewski, Masakazu Aono. Chemical Wiring and Soldering toward All-Molecule Electronic Circuitry. Journal of the American Chemical Society. 133 [21] (2011) 8227-8233 10.1021/ja111673x
  4. Jinghua Li, Zdenek Futera, Hongfang Li, Yoshitaka Tateyama, Masayoshi Higuchi. Conjugation of organic-metallic hybrid polymers and calf-thymus DNA. Physical Chemistry Chemical Physics. 13 [11] (2011) 4839 10.1039/c0cp02037k
2008
  1. N. Takahashi, Y. Nakamura, J. Nara, Y. Tateyama, T. Uda, T. Ohno. Theoretical study of the initial oxidation processes on the Si(001) surface. Surface Science. 602 [3] (2008) 768-777 10.1016/j.susc.2007.12.004
2007
  1. Yoshitaka Tateyama, Jochen Blumberger, Takahisa Ohno, Michiel Sprik. Free energy calculation of water addition coupled to reduction of aqueous RuO4−. The Journal of Chemical Physics. 126 [20] (2007) 204506 10.1063/1.2737047
2005
  1. Wen-Tong Geng, Arthur J. Freeman, Gregory B. Olson, Yoshitaka Tateyama, Takahisa Ohno. Hydrogen-Promoted Grain Boundary Embrittlement and Vacancy Activity in Metals: Insights from <I>Ab Initio</I> Total Energy Calculatons. MATERIALS TRANSACTIONS. 46 [4] (2005) 756-760 10.2320/matertrans.46.756
  2. Jochen Blumberger, Yoshitaka Tateyama, Michiel Sprik. Ab initio molecular dynamics simulation of redox reactions in solution. Computer Physics Communications. 169 [1-3] (2005) 256-261 10.1016/j.cpc.2005.03.059
  3. Yoshitaka Tateyama, Jochen Blumberger, Michiel Sprik, Ivano Tavernelli. Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes. The Journal of Chemical Physics. 122 [23] (2005) 234505 10.1063/1.1938192
  4. N. Takahashi, J. Nara, T. Uda, Y. Nakamura, Y. Tateyama, T. Ohno. Theoretical study on hydrogen reaction processes on H/Si(001) surface. Applied Surface Science. 244 [1-4] (2005) 190-194 10.1016/j.apsusc.2004.09.138

会議録 TSV

2010
  1. OKAWA, Yuji, MANDAL, Swapan Kumar, HU, Chunping, TATEYAMA, Yoshitaka, GOEDECKER Stefan, TSUKAMOTO, Shigeru, HASEGAWA, Tsuyoshi, AONO, Masakazu. Connecting single conductive polymers to a single functional molecule. IEEE NANO 2010 Proceeding. 2010, 1-4
2009
  1. HU, Chunping, SUGINO Osamu, TATEYAMA, Yoshitaka. Calculation of atomic excitation energies by time-dependent density functional theory within modified linear response. JOURNAL OF PHYSICS-CONDENSED MATTER. 2009, 064229-1-064229-5
2004
  1. TAKAHASHI, Norihiko, NARA, Jun, 宇田毅, NAKAMURA, Yoshimichi, TATEYAMA, Yoshitaka, OHNO, Takahisa. Theoretical study on hydrogen reaction processes on H/Si(001) surface. Applied Surface Science. 2004, -

口頭発表 TSV

2022
  1. 館山 佳尚. 「京」・「富岳」を用いた蓄電池内現象の見える化. 「第5回元素戦略シンポジウム」~革新的マテリアルでカーボンニュートラルな社会を構築~. 2022
2021
  1. 館山 佳尚. First-principles MD simulations of reduction/oxidation reactions in electrolyte solutions. Pacifichem 2021. 2021
  2. 川井 茂樹, 石川 敦之, S. Ishida, T. Yamakado, マ ユージン, サン ケイウェイ, 館山 佳尚, R. Pawlak, E. Meyer, S. Saito, A. Osuka. On-Surface Synthesis of Multi-Block Co-Oligomers by Defluorinative Coupling of CF3-Substituted Aromatic Systems. The 29th International Colloquium on Scanning Probe Microscopy (ICSPM29). 2021
  3. 館山 佳尚. 「富岳」電池課題概要&全固体電池の材料課題解決への取組み. 「富岳」成果創出加速プログラム 物質・材料系課題合同研究会プログラム. 2021
  4. JALEM Randy, TATEYAMA Yoshitaka, TAKADA Kazunori, NAKAYAMA Masanobu. Exploration of Li-Rich Inorganic Compounds with Inverse Ruddlesden-Popper-Type Structure by First-Principles DFT Calculations for Solid Electrolyte Application in All-Solid-State Batteries. 2021 MRS Fall Meeting and Exhibit. 2021
  5. 館山 佳尚. 触媒・蓄電池内の金属酸化物表面・界面過程の微視的理論. 第141回フロンティア材料研究所学術講演会. 2021
  6. JALEM Randy, TATEYAMA Yoshitaka, TAKADA Kazunori, NAKAYAMA Masanobu. First-Principles DFT-based Computational Design of Novel Solid Electrolytes with Inverse Ruddlesden-Popper Tetragonal Structure for All-Solid-State Batteries. 第62回電池討論会. 2021
  7. 館山 佳尚. DFT approaches to electron and ion transfer in battery & DFT-based studies on battery issues. EU-Japan workshop on HPC-based material sciences. 2021
  8. 館山 佳尚. Ion and Electron Transfer at Interfaces in Solid-state Batteries Via First-principles Calculations. International Battery Association 2021 (IBA 2021 Annual Meeting). 2021
  9. 館山 佳尚. DFT study on interfaces in solid state battery via direct interface models. 3rd WORLD CONFERENCE ON SOLID ELECTROLYTES FOR ADVANCED APPLICATIONS: GARNETS AND COMPETITORS. 2021
  10. 館山 佳尚. Microscopic Electrochemistry of Ion Transport at Heterogeneous Solid-Solid Interface in Li-Ion Battery. IUMRS-ICA2021. 2021
  11. JALEM Randy, TATEYAMA Yoshitaka, TAKADA Kazunori, NAKAYAMA Masanobu. DFT-Based Computational Design Of Inverse Ruddlesden-Popper-Type Solid Electrolytes For All-Solid-State Lithium Ion Battery Application. International Union of Materials Research Societies – International Conference in Asia 2021 (IUMRS-ICA 2021). 2021
  12. JALEM Randy, TATEYAMA Yoshitaka. First-principles DFT study on the Na+ Superionic Conductivity in Cation-Doped Na3SbS4 Solid Electrolytes for All-Solid-State Batteries. 72nd Annual Meeting of the International Society of Electrochemistry. 2021
  13. 館山 佳尚. 蓄電池がもたらすグリーン社会. 第155回 結晶工学分科会研究会 カーボンニュートラルに結晶工学が果たす役割. 2021
  14. 館山 佳尚. 不均一系触媒反応の先進的第一原理計算研究. 日本化学会 第101春季年会(2021). 2021
  15. 館山 佳尚. 大規模第一原理計算による全固体電池電解質界面のイオン・電子状態解明. 「富岳」成果創出加速プログラム「富岳電池課題」第1回成果報告会. 2021
  16. 館山 佳尚. DFT calculation study on Li metal / LLZO electrolyte interfaces: stability and ion transport. Interface IONICS online symposium 2021 Spring. 2021
  17. JALEM Randy, TATEYAMA Yoshitaka, TAKADA Kazunori, NAKAYAMA Masanobu. Computational Design of Novel Solid Electrolytes with Inverse Ruddlesden-Popper Structures. CECAM Flagship Workshop: Materials Design for Energy Storage and Conversion: Theory and Experiment. 2021
  18. 館山 佳尚. DFT-based understanding of ion transfer at heterogeneous solid-solid interfaces in batteries. CECAM Flagship Workshop: MATERIALS DESIGN FOR ENERGY STORAGE AND CONVERSION: THEORY AND EXPERIMENT . 2021
2020
  1. 館山 佳尚. 全固体電池開発に向けた計算・データ科学研究:富岳電池課題の取組. 第61回電池討論会. 2020
  2. トウルソン フィロラ, 山本 健太郎, 万代 俊彦, 館山 佳尚, 中西 康次, 内山 智貴, 渡邊 稔樹, 金村 聖志, 内本 喜晴. Mg(B(HFIP)4)2系電解質におけるMg金属析出反応機構の解明. 第61回電池討論会. 2020
  3. 館山 佳尚, 袖山 慶太郎. 炭酸リチウムSEI/グラファイト負極界面におけるLiイオン輸送の第一原理計算解析. 第61回電池討論会. 2020
  4. GAO, Bo, JALEM, Randy, TATEYAMA, Yoshitaka. Surface-Dependent Stability of the Interface between Garnet Li7La3Zr2O12 and the Li Metal in the All-Solid-State Battery from First-Principles Calculations. 第61回電池討論会. 2020
  5. YOUN, Yong, Azusa kamiyama, Kei Kubota, Sinichi Komaba, TATEYAMA, Yoshitaka. A Theoretical Study for Revealing the Mechanism of Sodiation in Hard Carbon for High Capacity Anode. The 6th International Conference on Electronic Materials and Nanotechnology for Green Environment (ENGE 2020). 2020
  6. TATEYAMA, Yoshitaka. DFT Sampling Studies on Interface Ionics at Heterogeneous Solid-Solid Interfaces in Batteries. The 6th International Conference on Electronic Materials and Nanotechnology for Green Environment (ENGE2020). 2020
  7. 館山 佳尚. 次世代二次電池・燃料電池開発によるET革命に向けた計算・データ材料科学研究. 第10回材料系ワークショップ ~「富岳」時代の物質科学シミュレーションの新展開~. 2020
  8. TATEYAMA, Yoshitaka. Theoretical Analysis of Microscopic Interface Ionics at Heterogeneous Solid-Solid Interfaces in Batteries. PRiME2020. 2020
  9. MANDAI, Toshihiko, ISHIKAWA, Atsushi, TATEYAMA, Yoshitaka. Critical Issues of Fluorinated Alkoxyborate-based Electrolytes in Magnesium Battery Applications. PRiME2020. 2020
  10. 館山 佳尚. 蓄電池材料・現象の先端的第一原理計算研究. 電気化学界面シミュレーションコンソーシアム 2020年度第1回研究会. 2020
  11. 館山 佳尚. A03 理論・計算・データ科学班研究報告. 「蓄電固体界面科学」第2回公開シンポジウム. 2020
  12. ハレム ランディ, 高 博, 館山 佳尚. ヘテロ固固界面構造探索手法の開発と全固体電池界面への適用. 日本セラミックス協会 第33回秋季シンポジウム. 2020
  13. 館山 佳尚. 不均一系触媒によるレドックス反応の理論計算解析. 日本化学会第100春季年会. 2020
  14. JALEM Randy, TATEYAMA Yoshitaka. First-principles study on electrode-contact chemical stability and Na ion dynamics of Na3SbS4 solid electrolyte for all-solid-state Na ion batteries. 2020 APS March Meeting. 2020
  15. 館山 佳尚. 「京」コンピュータを駆使した第一原理MD法による電解液開発支援. 第4回元素戦略シンポジウム. 2020
  16. 館山 佳尚. 「京」を用いた蓄電池の計算科学研究. 高分子同友会勉強会「新材料の創製(反応、合成、バイオ、触媒、解析、機能等)について勉強する会」. 2020
2019
  1. SUN, Yang, SODEYAMA, Keitaro, Yuki Yamada, TATEYAMA, Yoshitaka, Atsuo Yamada. Lithium Diffusion Mechanism in Highly Concentrated Electrolytes via First-Principles Molecular Dynamics Sampling. Materials Research Meeting 2019 (MRM2019). 2019
  2. JALEM Randy, TATEYAMA Yoshitaka, TAKEUCHI Ichiro, NAKAYAMA Masanobu. Computational screening of novel solid electrolyte candidates for all-solid-state battery by high-throughput DFT and data science techniques. Materials Research Meeting 2019. 2019
  3. GAO, Bo, JALEM, Randy, Yanming Ma, TATEYAMA, Yoshitaka. Microscope mechanism of Li-ion transport at Interfaces between LiCoO2 Cathode and Sulfide Electrolyte in All-Solid-State Battery via DFT-CALYPSO Method. Materials Research Meeting 2019. 2019
  4. TATEYAMA, Yoshitaka, シュクリ ガネス, Keisuke Ushirogata, Yukihiro Okuno, Yukihiro Okuno, Multiple Adsorption Modes and Decomposition Pathways of Carbonate Electrolyte Molecules at LiNi0.5Mn1.5O4 Cathode Interfaces: Ab Initio Study. Materials Research Meeting 2019 (MRM2019). 2019
  5. CHOUDHARY, Ashu, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. Effects of Magnesium-Organo-Haloaluminate complex in Magnesium Ion Battery Electrolytes: A Car-Parrinello Molecular Dynamics Study. Materials Research Meeting 2019 (MRM2019). 2019
  6. 館山 佳尚. 第一原理酸化還元反応シミュレーション. 第33回分子シミュレーション討論会. 2019
  7. 館山 佳尚. エネルギー物質科学と界面イオニクス・エレクトロニクス. 第58回玉城嘉十郎教授記念公開学術講演会. 2019
  8. GAO, Bo, JALEM, Randy, Yanming Ma, TATEYAMA, Yoshitaka. Structure Search and Property Analysis of Interfaces between Cathode and Solid Electrolyte in All-Solid-State Battery via DFT-CALYPSO Method. The 10th Asian Conference on Electrochemical Power Sources 2019 (ACEPS-10). 2019
  9. TATEYAMA, Yoshitaka. Computational and Theoretical Electrochemistry of Li-ion States around Electrode / Solid Electrolyte Interfaces. 10th Asian Conference on Electrochemical Power Sources 2019 (ACEPS10). 2019
  10. JALEM, Randy, TATEYAMA, Yoshitaka. Insights on the electrode-contact stability and ion conduction mechanism in Na3SbS4 solid electrolyte by DFT-based calculations. The 10th Asian conference on Electrochemical Power Source 2019(ACEPS10) https://aceps10.org/index.php. 2019
  11. TATEYAMA, Yoshitaka, JALEM, Randy, DFT-based study on the electrode-contact stability and ion transport of Na3SbS4 solid electrolyte for all-solid-state batteries. The 60th Battery Symposium in Japan. 2019
  12. 袖山 慶太郎, 館山 佳尚, 万代 俊彦, 金村 聖志. 弱配位性アニオンを有するMg系電解液の電気化学特性. 第60回電池討論会. 2019
  13. YOUN, Yong, Miso Lee, Changho Hong, Doyeon Kim, Kanghoon Yim, TATEYAMA, Yoshitaka, Seungwu Han. AMP2: A Package for Automated Ab-initio Calculation for Crystalline Materials. 22nd Asian Workshop on First-Principles Electronic structure Calculation (ASIAN-22). 2019
  14. TATEYAMA, Yoshitaka. DFT Sampling Studies on Interface Ionics at Disordered Heterogeneous Solid-Solid Interfaces. 2nd Asian Workshop on First-Principles Electronic structure Calculations (ASIAN-22). 2019
  15. ISHIKAWA, Atsushi, TATEYAMA, Yoshitaka. The Oxidative Coupling of Methane Catalyzed by MgO; A First-Principle Based Microkinetics and Ab-initio Molecular Dynamics Study. 22nd Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-22). 2019
  16. GAO, Xichan, TATEYAMA, Yoshitaka, 赤木和人. Force Field Parameterization using Genetic Algorithm for Lithium-Ion Battery Applications. 22nd Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-22). 2019
  17. GAO, Bo, JALEM, Randy, Yanming Ma, TATEYAMA, Yoshitaka. Structure Search and Property Analysis of Interfaces between Cathode and Solid Electrolyte in All-Solid-State Battery via DFT-CALYPSO Method. The 22nd Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-22). 2019
  18. GAO, Xichan, TATEYAMA, Yoshitaka, 赤木和人. Genetic Algorithm Based Force Field Parameterization for Lithium-Ion Battery Applications. 計算物質科学人材育成コンソーシアム(PCoMS)シンポジウム 2019. 2019
  19. GAO, Bo, JALEM, Randy, TATEYAMA, Yoshitaka. Atomic-scale insight into surface morphology and stability of interface between garnet Li7La3Zr2O12 and Li metal from first principles. 2nd World Conference on Solid Electrolytes for Advanced Applications: Garnets and Competitors (Garnet2019). 2019
  20. TATEYAMA, Yoshitaka. DFT studies on ionic and electronic states around electrode/solid-electrolyte interfaces via efficient structure search techniques. 2nd World conference on Solid Electrolytes for Advanced Applications: Garnets and Competitors (Garnet2019). 2019
  21. TATEYAMA, Yoshitaka, JALEM, Randy, First-Principles Study on Na+ Ion Transport in Na3SbS4 Solid Electrolyte for All-Solid-State Na Ion Battery. The 2nd World Conference on Solid Electrolytes for Advanced Applications: Garnets and Competitors. 2019
  22. 館山 佳尚, 後瀉啓介, 奥野幸洋. LiNi0.5Mn1.5O4正極/EC電解液界面における電解液分子の吸着状態及び酸化分解機構に関する第一原理計算研究. 第13回分子科学討論会. 2019
  23. ISHIKAWA, Atsushi, TATEYAMA, Yoshitaka. Density Functional Theory-Based Microkinetic Analysis of Oxidative Coupling of Methane Catalyzed by Pure and Lithium-Doped Magnesium Oxide. EuropaCat2019. 2019
  24. TATEYAMA, Yoshitaka, IIZUKA, Shota, Keisuke Natsui, Yasuaki Einaga. Theoretical Study on Termination Dependent Redox Reactivity of Boron-Doped Diamond / Water Interface. ISE 70th Annual Meeting. 2019
  25. ISHIKAWA, Atsushi, TATEYAMA, Yoshitaka. Density functional theory-based microkinetic analysis of oxidative coupling of methane catalyzed by pure and lithium-doped magnesium oxide. The 8th Asia Pacific Congress on Catalysis. 2019
  26. TATEYAMA, Yoshitaka. DFT sampling approach of interface and surface processes in battery and catalyst. CPMD Meeting 2019. 2019
  27. CHOUDHARY, Ashu, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. Effects of Magnesium-Organo-Haloaluminate complex in Magnesium Ion Battery electrolytes: A Car-Parrinello Molecular Dynamics (CPMD) Study. CPMD Meeting 2019. 2019
  28. 館山 佳尚. 第一原理計算からみた蓄電池界面のイオン・電子状態. 第74回固体イオニクス研究会. 2019
  29. GAO, Bo, JALEM, Randy, Yanming Ma, TATEYAMA, Yoshitaka. Structure Search and Property Analysis of Interfaces between Cathode and Solid Electrolyte in All-Solid-State Battery via DFT-CALYPSO Method. The 11th International Conference on the Science and Technology for Advanced Ceramics (STAC-11). 2019
  30. TATEYAMA, Yoshitaka, JALEM, Randy, DFT computational study on stability and ion diffusion in Na3SbS4 solid electrolyte for all-solid-state batteries. the 22nd International Conference on Solid State Ionics (SSI-22). 2019
  31. TATEYAMA, Yoshitaka, GAO, Bo, JALEM, Randy, Yanming Ma. DFT Studies on Li-Ions Around Electrode-Solid Electrolyte Interfaces via Efficient Structure Search Techniques. 2019 MRS Spring Meeting & Exhibit. 2019
  32. ISHIKAWA, Atsushi, TATEYAMA, Yoshitaka. NO + CO Reaction on Rh Surface: DFT Investigation Combined with Microkinetic Analysis. Spring 2019 ACS National Meeting. 2019
  33. 石川 敦之, 館山 佳尚. 第一原理計算と微視的反応速度論に基づいた理論計算によるメタン酸化カップリングの活性および選択性の理論予測. 第123回触媒討論会. 2019
  34. ALASSADI, HusseinNaseefMohammad, Masashi Okubo, Atsuo Yamada, TATEYAMA, Yoshitaka. Computational Study on Possible High Potential Ilmenite Type Na1TMO3 (TM=3d, 4d Transition Metals) Cathodes Based on Oxygen Redox Reaction. International Battery Association 2019 (IBA2019). 2019
  35. GAO, Bo, JALEM, Randy, Yanmimg Ma, TATEYAMA, Yoshitaka. First-principles study on electrode – solid electrolyte interfaces in solid-state battery via efficient structure prediction method. APS March Meeting 2019. 2019
  36. JALEM, Randy, 金森研太, TAKEUCHI, Ichiro, TATEYAMA, Yoshitaka, NAKAYAMA, Masanobu. Finding Novel Fast Ionic Conductors Using Combined Techniques from Density Functional Theory and Materials Informatics. APS March Meeting 2019. 2019
  37. IIZUKA, Shota, Zdenek Futera, Takeshi Watanabe, Keisuke Natsui, Yasuaki Einaga, TATEYAMA, Yoshitaka. Theoretical Study on Redox Reactions at Boron-Doped Diamond / Water Interfaces. JST-ACCEL「ダイヤモンド電極の物質科学と応用展開」国際シンポジウム. 2019
  38. TATEYAMA, Yoshitaka. First -principles sampling simulation approaches to battery science and thechnology. 第1回R-CCS国際シンポジウム. 2019
  39. TATEYAMA, Yoshitaka. DFT sampling approaches to microscopic interfacial processes in batteries and catalysts. Computational Sciences Workshop 2019 (CSW2019). 2019
2018
  1. CHOUDHARY, Ashu, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. 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. 館山 佳尚. サブ課題B「電解液及び界面課程のシミュレーションに向けたコード開発と応用」. ポスト「京」重点課題5 第5回公開シンポジウム. 2018
  3. GAO, Xichan, 赤木和人, TATEYAMA, Yoshitaka. Development of Polarizable Force Field for Lithium-Ion Battery Applications. ポスト「京」重点課題5 第5回公開シンポジウム. 2018
  4. 館山 佳尚. 重点課題5インフォマティクス活用WGについて. ポスト「京」重点課題5 第5回公開シンポジウム. 2018
  5. IIZUKA, Shota, 栄長泰明, 夏井敬介, TATEYAMA, Yoshitaka. Theoretical Study on Termination Dependent Redox Reactivity of Boron Doped Diamond / Water Interface. 2018 Materials Research Society Fall Meeting. 2018
  6. シュクリ ガネス, JALEM, Randy, TATEYAMA, Yoshitaka. Surface Orientation Dependence of Oxygen Vacancy and Ni/Li Cation Mixing Defects Formation in Li(Ni0.8Co0.1Mn0.1)O2 Cathode Materials. 2018 Materials Research Society Fall Meeting. 2018
  7. 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
  8. GAO, Bo, JALEM, Randy, Yamming Ma, TATEYAMA, Yoshitaka. Investigation of Interface Reaction between LiCoO2 and Sulfide Electrolyte in an All-Solid-State Battery from First-Principle Structure Prediction Method. 第59回電池討論会. 2018
  9. JALEM, Randy, 竹内一郎, 金森研太, TATEYAMA, Yoshitaka, 中山 将伸. Efficient search of novel ion conductive ceramics by combining first-principles calculations and materials informatics. The 22nd International Symposium on Batteries, Fuel Cells, and Capacitors - The 59th Battery Symposium in Japan . 2018
  10. トウルソン フィロラ, 服部将司, 万代俊彦, 山本健太郎, 松井雅樹, 館山 佳尚, 内山智貴, 竹口竜弥, 金村聖志, 内本喜晴. マグネシウム二次電池負極/ Mg(TFSA)2系電解質界面におけるアノード反応機構解明. 第59回電池討論会. 2018
  11. 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
  12. シュクリ ガネス, ハレム ランディ, 館山 佳尚. 層状構造を持つLi(NixCoyMnz)O2正極材料の表面欠陥に関する第一原理計算解析. 第59回電池討論会. 2018
  13. 館山 佳尚. 電池界面イオニクスに関する第一原理統計サンプリング研究. 2018年日本表面真空学会学術講演会. 2018
  14. 館山 佳尚. ポストリチウムイオン電池に向けた電解質界面・被膜の物性解明と材料設計. 第5回「京」を中核とするHPCIシステム利用研究課題成果報告会. 2018
  15. 濱田幾太郎, 館山 佳尚. 炭素ダイヤモンド電極界面の触媒・化学反応に関する第一原理計算解析. 第5回「京」を中核とするHPCIシステム利用研究課題成果報告会. 2018
  16. シュクリ ガネス, TATEYAMA, Yoshitaka, JALEM, Randy. DFT Investigations of Surface Defects in Li(NixCoyMnz)O2 Layered Materials: Promising Cathode for Next Generation Battery. 14th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN-14). 2018
  17. IIZUKA, Shota, 夏井敬介, 栄長泰明, TATEYAMA, Yoshitaka. Theoretical Study on Termination Dependent Redox Reactivity of Boron Doped Diamond / Water Interface. 14th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN-14). 2018
  18. 館山 佳尚. 蓄電池の技術課題に対する第一原理計算研究. PCoMSシンポジウム2018&計算物質科学スーパーコンピュータ共用事業報告会. 2018
  19. ISHIKAWA, Atsushi, TATEYAMA, Yoshitaka. 第一原理計算と微視的反応速度論に基づく理論計算によるメタン酸化カップリングの活性と選択性の予測. 第122回触媒討論会. 2018
  20. TATEYAMA, Yoshitaka. DFT Sampling Calculation Studies on Electrode / Electrolyte Interfaces in Li Ion Batteries. 12th Japan-France Joint Seminar on Batteries. 2018
  21. ISHIKAWA, Atsushi, TATEYAMA, Yoshitaka. 第一原理計算&#8226;微視的反応論&#8226;反応工学に基づくメタン酸化カップリング活性と選択性の理論予測. 第12回分子科学討論会. 2018
  22. 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
  23. GAO, Bo, JALEM, Randy, Yanming Ma, TATEYAMA, Yoshitaka. Structure Search and Property Analysis of Interfaces between LiCoO2 Cathode and Sulfide Electrolyte in Solid-State Battery via DFT-CALYPSO Method. International Workshop COMDI2018. 2018
  24. TATEYAMA, Yoshitaka, DOU, Maofeng, IIZUKA, Shota, 栄長泰明. DFT Study on CO2 Reduction on Boron-doped diamond Electrode. 69th Annual Meeting of the International Society of Electrochemistry. 2018
  25. TATEYAMA, Yoshitaka, SODEYAMA, Keitaro. 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
  26. SZABOVA, Lucie, Farnesi Camellone Matteo, Negreiros Ribeiro Fabio, TATEYAMA, Yoshitaka, Fabris Stefano. Molecular dynamics simulation of water dynamics at the water/solid interface of ceria-supported Pt clusters. TOCAT8 (The 8th Tokyo Conference on Advanced Catalytic Science a. 2018
  27. ISHIKAWA, Atsushi, TATEYAMA, Yoshitaka. NO + CO Reaction on Rh Surface: First Principle Density Functional Theory Investigation Combined with Microkinetic Analysis. Pre-conference of TOCAT8 and 5th International Symposium of ICAT. 2018
  28. Masafumi Okubo, Atsuo Yamada, TATEYAMA, Yoshitaka. Reversible O redox in Layered Hexagonal Transition Metal Oxides for Na Ion Battery Cathodes with High Potential and High Capacity. ACEMD18, Australian Computationally enhanced Materials Design 18. 2018
  29. ALASSADI, HusseinNaseefMohammad, Masafumi Okubo, Atsuo Yamada, TATEYAMA, Yoshitaka. Surveying Ilmenite Type 4d Transition Metal Oxides for Na Ion Battery Cathodes with High Potential and High Capacity. IMLB 2018 - The 19th International Meeting on Lithium Batteries. 2018
  30. TATEYAMA, Yoshitaka, 奥野幸洋, 後瀉敬介, SODEYAMA, Keitaro. 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
  31. 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
  32. TATEYAMA, Yoshitaka. Interfacial ionics and electronics in battery and catalyst. Workshop "Simulations in Physical cheistRy: an International Kermesse in Paris". 2018
  33. ISHIKAWA, Atsushi, TATEYAMA, Yoshitaka. NO + CO Reaction on Rh Surface: DFT Investigation Combined with Microkinetic Analysis. The 7th JCS (Japan-Czech-Slovak) Symposium. 2018
  34. SZABOVA, Lucie, Matteo Farnesi Camellone, Fabio Negreiros Ribeiro, TATEYAMA, Yoshitaka, Vladimir Matolin, Stefano Fabris. DFT+U and molecular dynamics study of H2O interaction with metal/ceria materials. JCS’18 (7th JCS Symposium, Prague). 2018
  35. 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
  36. JALEM, Randy, TATEYAMA, Yoshitaka, NAKAYAMA, Masanobu. Combining Materials Modelling and Informatics Techniques for Efficient Search of Fast Lithium Ionic Conductors for All-Solid-State Battery Application. International Battery Seminar and Exhibit. 2018
  37. TATEYAMA, Yoshitaka. DFT-MD study on highly salt-concentrated electrolytes: A new class of battery electrolytes. CECAM Workshop “Electrostatics in Concentrated Electrolytes”. 2018
  38. 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. IIZUKA, Shota, TATEYAMA, Yoshitaka. 有機電解液系に向けたDFT-MDに対するvdw相互作用の検証. ポスト「京」重点課題5 第4回公開シンポジウム. 2017
  2. CHOUDHARY, Ashu, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. 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
  3. TATEYAMA, Yoshitaka. DFT molecular dynamics sampling studies on battery phenomena and materials on the atomic scale. 4th International Conference on Advanced Electromaterials. 2017
  4. KIRKHAM, James Christopher, HAMADA, Ikutaro, Hiroko Kuwata, Masaki Matsui, TATEYAMA, Yoshitaka. Mg3Bi2合金負極の表面および欠陥に関する第一原理計算解析. 第58回電池討論会. 2017
  5. ALASSADI, HusseinNaseefMohammad, Masashi Okubo, Atsuo Yamada, TATEYAMA, Yoshitaka. 層状化合物NaxMO3 (M=4d遷移金属)の酸素レドックスに関する理論計算研究. 第58回電池討論会. 2017
  6. HAMADA, Ikutaro, TATEYAMA, Yoshitaka. 炭素ダイヤモンド電極触媒界面の触媒反応に関する第一原理計算解析. 第4回「京」を中核とするHPCIシステム利用研究課題 成果報告会. 2017
  7. KINO, Hiori, TATEYAMA, Yoshitaka. 第一原理計算を用いたリチウムイオン電池正極/固体電解質界面の研究. 第4回「京」を中核とするHPCIシステム利用研究課題 成果報告会. 2017
  8. TATEYAMA, Yoshitaka. ポストリチウムイオン電池開発に向けた電解質界面被膜の物性解明と材料設計. 第4回「京」を中核とするHPCIシステム利用研究課題 成果報告会. 2017
  9. TATEYAMA, Yoshitaka. Solid-Liquid and Solid-Solid Interfaces in Batteries and Catalysts: Computational Explorations. 8th International Symposium on Surface Science (ISSS-8). 2017
  10. ALASSADI, HusseinNaseefMohammad, TATEYAMA, Yoshitaka. Oxygen Contribution to Redox Ilmenite Type 4d Transition Metal Oxide; Applications in Na ion Batteries. Car-Parrinello Molecular Dynamics in 2017 (CPMD2017). 2017
  11. DOU, Maofeng, IIZUKA, Shota, Yasuaki Einaga, TATEYAMA, Yoshitaka. Termination effects on CO2 Reduction at Borondoped Diamond electrodes: Ab-initio Study. Car-Parrinello Molecular Dynamics in 2017. 2017
  12. SZABOVA, Lucie, Matteo Farnesi Camellone, Fabio Negreiros Ribeiro, TATEYAMA, Yoshitaka, Stefano Fabris. Molecular dynamics simulation of water dynamics at the water/solidinterface of ceria-supported Pt clusters. Car-Parrinello Molecular Dynamics in 2017 . 2017
  13. 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
  14. IIZUKA, Shota, TATEYAMA, Yoshitaka. DFT-D3 implementation in CPMD program for investigation of organic electrolyte solution. Car-Parrinello Molecular Dynamics in 2017. 2017
  15. 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
  16. 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
  17. TATEYAMA, Yoshitaka. DFT molecular dynamics studies on battery materials - SEI film and superconcentrated electrolyte. 6th Polish Forum Smart Energy Conversion & Storage. 2017
  18. TATEYAMA, Yoshitaka. DFT sampling calculation studies on interfacial phenomena in Li-ion batteries. IUMRS-ICAM2017. 2017
  19. TATEYAMA, Yoshitaka. 第一原理計算で界面の酸化還元・酸塩基過程を探る. 第38回触媒学会若手会「夏の研修会」. 2017
  20. TATEYAMA, Yoshitaka. Brute-Force First-Principles Sampling Investigations of Battery Electrolytes and Interfaces. Materials research by Information Integration Initiative Worksho. 2017
  21. TATEYAMA, Yoshitaka. DFT molecular dynamics studies on battery materials: SEI film and superconcentrated electrolyte. FiMPART2017. 2017
  22. 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
  23. 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
  24. IIZUKA, Shota, Sergey Levchenko, TATEYAMA, Yoshitaka, Matthias Scheffler. Extensive investigations of surface properties of ABO3 perovskite materials toward surface machine leaning. 2017 International Workshop on Electrified Interfaces for Energy. 2017
  25. DOU, Maofeng, IIZUKA, Shota, Einaga Yasuaki, TATEYAMA, Yoshitaka. DFT simulation study on CO2 reduction to formic acid at Boron-doped diamond (BDD) surfaces. 2017 International Workshop on Electrified Interfaces for Energy. 2017
  26. TATEYAMA, Yoshitaka. 計算科学技術による蓄電池機構解明・材料設計. 日本化学会第97春季年会. 2017
2016
  1. TATEYAMA, Yoshitaka. stat-CPMDを用いた リチウムイオン電池界面被膜に関する第一原理計算研究. 重点課題⑤「エネルギーの高効率な創出,変換・貯蔵,利用の新規基盤. 2016
  2. SZABOVA, Lucie, SODEYAMA, Keitaro, Satoshi Kajiyama, Masashi Okubo, Atsuo Yamada, TATEYAMA, Yoshitaka. 第一原理計算による層状化合物MXene負極へのカチオン挿入機構の解析. 第57回電池討論会. 2016
  3. TATEYAMA, Yoshitaka. DFT molecular dynamics studies on battery materials: SEI film and superconcentrated electrolyte. IWAMSN2016. 2016
  4. TATEYAMA, Yoshitaka. Surface termination & ion migration of perovskite materials for carrier transport and aging. ENGE2016. 2016
  5. TATEYAMA, Yoshitaka. 計算科学技術支援による蓄電池機構解明と材料設計. NIMS WEEK 2016. 2016
  6. HAMADA, Ikutaro, TATEYAMA, Yoshitaka, SODEYAMA, Keitaro, OTANI, Yusuke. 色素増感・ペロブスカイト太陽電池界面の電荷移動機構に関する第一原理計算解析. 第3回「京」を中核とするHPCIシステム利用研究課題 成果報告会. 2016
  7. TATEYAMA, Yoshitaka, Zdenek Futera, Takeshi Watanabe, Yasuaki Einaga. ボロンドープダイヤモンド(Boron-Doped Diamond:BDD)電極によるOHラジカル発生機構. 第118回触媒討論会. 2016
  8. TATEYAMA, Yoshitaka. 二次電池電解液・電極界面の計算材料科学. 日本物理学会2016年秋季大会. 2016
  9. TATEYAMA, Yoshitaka. Ab-initio MD simulations of redox reactions of liquid electrolytes and SEI formation . IMLB2016 (18th International Meeting on Lithium Batteries). 2016
  10. TATEYAMA, Yoshitaka. スパコンを用いた二次電池電解液・電極界面の微視的機構研究 . 第381回電池技術委員会. 2016
  11. TATEYAMA, Yoshitaka. Ab-initio MD simulations of redox reactions of liquid electrolytes and SEI formation. CPMD2016 Conference. 2016
  12. TATEYAMA, Yoshitaka. 「京」を用いた蓄電池界面・SEI膜の第一原理計算解析. 第1 回SPRUC 分野融合研究(実用)ワークショップ. 2016
  13. TATEYAMA, Yoshitaka. Theoretical study on surface and ion migration of perovskite materials in Perovskite Solar Cell (PSC). MANA International Symposium 2016. 2016
  14. TATEYAMA, Yoshitaka. DFT samplings reveal atomistic mechanisms around electrolyte-electrode interfaces in batteries. Japanese Swiss Energy Materials Workshop. 2016
  15. TATEYAMA, Yoshitaka. 重点課題名:⑤エネルギーの高効率な創出、変換・貯蔵、利用の新規基盤技術の開発. 産応協、CMSI、ポスト京重点課題5・6・7合同 産学官連携シンポジ. 2016
  16. TATEYAMA, Yoshitaka. 電極界面における電解液反応シミュレーション 〜リチウムイオン2次電池の安全性・機能性向上に向けて〜. 文部科学省 元素戦略プロジェクト<研究拠点形成型>/大型研究施設 . 2016
  17. OHASHI, Naoki, OHSAWA, Takeo, UEDA, Shigenori, SUZUKI.Motohiro, WILLIAMS, Jesse Robert, TATEYAMA, Yoshitaka. 偏光X 線を用いた放射光光電子分光. 文部科学省 元素戦略プロジェクト<研究拠点形成型>/大型研究施設 . 2016
  18. TATEYAMA, Yoshitaka. 二次電池内プロセスに関する第一原理計算研究の展開. TCCI第5回産学連携シンポジウム. 2016
2015
  1. TATEYAMA, Yoshitaka. Semiconductor-water interfaces investigated by first principles calculations of boron doped diamond. Pacifichem2015. 2015
  2. TATEYAMA, Yoshitaka. Elucidation of complicated reactions around electrolyte - electrode interfaces in Li-ion battery. Pacifichem2015. 2015
  3. TATEYAMA, Yoshitaka. 固液界面反応に関する第一原理計算アプローチ:現状と展望. 第6回真空・表面科学若手研究会. 2015
  4. TATEYAMA, Yoshitaka. DFT samplings reveal atomistic mechanisms in electrolyte and at electrode interface in Li-ion battery. MANA-RSC symposium: Materials for Energy Generation and Storage. 2015
  5. TATEYAMA, Yoshitaka. 第一原理計算に基づく表面・界面の計算科学. 関西接着ワークショップ 2015年度 第2回研究会. 2015
  6. TATEYAMA, Yoshitaka. DFT-MD Study on Formation Processes of Solid Electrolyte Interphase at Negative Electrode Interfaces in Lithium-Ion Battery. The 66th Annual Meeting of the International Society of Electroc. 2015
  7. TATEYAMA, Yoshitaka. 固液界面酸化還元反応の第一原理計算解析. 電気化学界面シミュレーションコンソーシアム. 2015
  8. TATEYAMA, Yoshitaka, SZABOVA, Lucie, Stefano Fabris. 金属-CeO2表面系における水吸着・解離に関する第一原理計算研究. 第116回触媒討論会. 2015
  9. TATEYAMA, Yoshitaka, FUTERA, Zdenek, SODEYAMA, Keitaro. A novel Double-QM/MM method for donor-acceptor electron transfer in solution. Psi-k 2015 Conference. 2015
  10. TATEYAMA, Yoshitaka, USHIROGATA, Keisuke, SODEYAMA, Keitaro, OKUNO, Yukihiro. Formation Processes of Solid Electrolyte Interphase at Electrode Interfaces in Lithium-Ion Battery. Psi-k 2015 Conference. 2015
  11. TATEYAMA, Yoshitaka. Lithium space-charge layer at interfaces between oxide cathode and sulfide electrolyte for interfacial resistance in all solid state lithium ion battery: A DFT simulation study. The 11th Pacific Rim Conference of Ceramic Societies (PACRIM11). 2015
  12. TATEYAMA, Yoshitaka. Surface termination & ion migration of perovskite materials. CECAM workshop: Perovskite solar cells: the quest for a theoreti. 2015
  13. TATEYAMA, Yoshitaka. 固液界面・酸化還元・電気化学反応の第一原理計算. 第55回分子科学若手の会夏の学校. 2015
  14. TATEYAMA, Yoshitaka. DFT study on surface and interface states of tetragonal CH3NH3PbI3 for understanding interfacial charge transfer. 第10回 NIMS GREENシンポジウム. 2015
  15. TATEYAMA, Yoshitaka, SODEYAMA, Keitaro. DFT-MD study on highly concentrated Li-salt electrolyte: A new class of electrolyte for batteries. Workshop on Materials Science for Energy Storage. 2015
  16. TATEYAMA, Yoshitaka, OTANI, Yusuke, KODAMA, Koharu, HAN, Liyuan, SODEYAMA, Keitaro. Co-sensitizer effect of black (N749) dye by DFT molecular dynamics investigations of TiO2(101)/black dye/acetonitrile interfaces. International Conference on Hybrid and Organic Photovoltaics (HO. 2015
  17. TATEYAMA, Yoshitaka, HARUYAMA, Jun, HAN, Liyuan, SODEYAMA, Keitaro. DFT study on surface and interface states of tetragonal CH3NH3PbI3 for understanding interfacial charge transfer. International Conference on Hybrid and Organic Photovoltaics (HO. 2015
  18. TATEYAMA, Yoshitaka. リチウムイオン電池電極ー電解質界面の第一原理計算研究. 講演会「計算と実験による蓄電池材料研究」. 2015
  19. TATEYAMA, Yoshitaka. DFT-MD Simulations Reveal Novel Mechanisms of Electrolyte and Electrode Interface in Li-ion Battery. MOST-NIMS Workshop. 2015
  20. TATEYAMA, Yoshitaka. LIB の酸化還元反応、電極被膜、イオン伝導に対する第一原理計算アプローチ. 電気化学界面シミュレーションコンソーシアム設立シンポジウム. 2015
  21. TATEYAMA, Yoshitaka. 第一原理統計力学による太陽電池・光触媒界面の動作環境下電荷移動・励起過程の解明. JST CREST・さきがけ「相界面」研究領域第1回公開シンポジウム. 2015
  22. TATEYAMA, Yoshitaka, FUTERA, Zdenek, SODEYAMA, Keitaro. ドナー・アクセプター間電子移動反応に向けたdouble QM/MM法開発. 日本物理学会第70回年次大会. 2015
  23. TATEYAMA, Yoshitaka. サブ課題B 研究事例「「京」を用いたリチウムイオン電池内機構の第一原理シミュレーション」. 文部科学省 「エネルギーの高効率な創出,変換・貯蔵,利用の新規基. 2015
  24. TATEYAMA, Yoshitaka. DFT-MD Simulations Reveal Novel Mechanisms of Electrolyte and Electrode Interface in Li-Ion Battery. UNISTRA-NIMS Joint Seminar. 2015
  25. TATEYAMA, Yoshitaka. ダイヤモンド電極の化学反応性の第一原理シミュレーション. ニューダイヤモンドフォーラム平成26年度第3回研究会. 2015
  26. TATEYAMA, Yoshitaka. 第一原理ダイナミクス・サンプリング解析による&#8194;リチウムイオン電池内反応機構の解明. 近畿化学協会コンピュータ化学部会 公開講演会. 2015
2014
  1. TATEYAMA, Yoshitaka. Novel reaction mechanism of Lithium-ion battery electrolyte by DFT free energy calculation with parallel blue-moon ensemble on K computer. International Symposium on Computics: Quantum Simulation and Des. 2014
  2. 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
  3. TATEYAMA, Yoshitaka. 全固体電池表面界面の第一原理計算解析. 物性研究所計算物質科学研究センター 第4回シンポジウム・物性研スー. 2014
  4. 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
  5. 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. 計算分子科学研究拠点 第5回研究会. 2014
  6. TATEYAMA, Yoshitaka. 「リチウムイオン電池」 〜高性能化と高安全性の両立に向けた取り組み〜. “「京」で革新するエネルギー創成”記者勉強会. 2014
  7. TATEYAMA, Yoshitaka. 電解質の計算物質科学:次世代蓄電池に向けて. 触媒・電池元素戦略研究拠点 第5回公開シンポジウム. 2014
  8. TATEYAMA, Yoshitaka. 次世代二次電池システムの理論計算設計. 第3回TCCIインフォーマルミーティング. 2014
  9. TATEYAMA, Yoshitaka. 第一原理MDを用いた電池・触媒界面状態および反応のオペランド解析. 放射光学会第7回若手研究会:最先端オペランド観測で明らかになる物. 2014
  10. TATEYAMA, Yoshitaka. Theoretical Study on Reactions in Electrolyte and at Electrode-Electrolyte Interface in Lithium Ion Battery. The 10th Japan-France Joint Seminar on Battery. 2014
  11. TATEYAMA, Yoshitaka. DFT-MD Simulations Reveal Novel Reaction Mechanisms of Electrolyte toward SEI formation in LIB. The 3rd TYC Energy Materials Workshop. 2014
  12. 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
  13. TATEYAMA, Yoshitaka, Yukihiro Okuno, Kazuhiko Furuya. スーパーコンピュータが先導する産学連携による材料開発〜リチウムイオン電池〜. スーパーコンピュータ推進議員連盟総会. 2014
  14. TATEYAMA, Yoshitaka. Additive effect on initial stage of solid electrolyte interphase (SEI) formation in lithium ion battery. 248th ACS National Meeting & Exposition. 2014
  15. TATEYAMA, Yoshitaka. DFT Simulation Study on Reactions in Electrolyte and at Electrode-Electrolyte Interface in Lithium Ion Battery. The Eighth International Conference on the Science and Technolog. 2014
  16. TATEYAMA, Yoshitaka, OTANI, Yusuke, KODAMA, Koharu, HAN, Liyuan, SODEYAMA, Keitaro. Acetonitrile Solution Effect on Ru N749 Dye Adsorption and Excitation at TiO2 Anatase Interface. The 3rd Tsukuba Workshop on Organic Photovoltaics. 2014
  17. TATEYAMA, Yoshitaka. 「京」を用いた二次電池・太陽電池化学反応の第一原理MDシミュレーション. 次世代計算化学技術セミナー. 2014
  18. TATEYAMA, Yoshitaka. 酸化物ー溶液界面の酸化還元反応の理論解析. 日本物理学会第69回年次大会. 2014
  19. TATEYAMA, Yoshitaka, FUTERA, Zdenek, Takeshi Watanabe, Yasuaki Einaga. Theoretical study on structures and electronic states of boron-doped diamond (BDD) electrode/water interfaces. International Symposium on Diamond Electrochemistry. 2014
  20. TATEYAMA, Yoshitaka. 京で行う充電池材料開発〜スマホから電気自動車まで〜. 第2回TUT-CMSI見える化シンポジウム“電子を魅せる”. 2014
  21. TATEYAMA, Yoshitaka. Novel mechanism of reductive decomposition of electrolyte in LIB: A DFT free energy analysis on K computer. MANA International Symposium 2014. 2014
  22. TATEYAMA, Yoshitaka. 「京」で行う充電池材料開発〜スマホから電気自動車に向けて〜. スーパーコンピュータ「京」を知る集いin熊本. 2014
  23. TATEYAMA, Yoshitaka. Additive effect on reductive decomposition and binding of carbonate-based electrolyte in Lithium ion battery: A DFT free energy analysis. TNTJapan2014. 2014
  24. TATEYAMA, Yoshitaka. DFT-MD Analysis of Redox Reaction at Solid-Electrolyte Interface in Battery and Solar Cell. One Day Workshop on Chemical Reactions at Surfaces and Interface. 2014
2013
  1. TATEYAMA, Yoshitaka. 京コンピュータ上での第一原理分子動力学計算を用いたリチウムイオン二次電池の電解液化学反応とSEI形成過程の微視的解析 . 日本化学会 電気化学ディビジョン  化学電池材料研究会 第33回講. 2013
  2. TATEYAMA, Yoshitaka. TiO2ルチル・アナターゼ/水界面における光触媒反応性のDFT-MD解析. 第20回記念シンポジウム光触媒反応の最近の展開. 2013
  3. TATEYAMA, Yoshitaka. A DFT-MD Analysis of Redox Reaction at Solid-Electrolyte Interface in Battery and Solar Cell. 5th JCS International Symposium on Theoretical Chemistry. 2013
  4. TATEYAMA, Yoshitaka. DFT studies on adsorption and excitation of TiO2/Ru dye/CH3CN interfaces. International Conference on Dye-sensitized Solar Cell. 2013
  5. TATEYAMA, Yoshitaka. 「京」を用いたLIB電解液の還元分解から膜形成にいたる過程の反応解析. 第7回 CMSI産官学連続研究会. 2013
  6. KAWAKAMI, Kohsaku, IZAWA, Hironori, SUMITA, Masato, TATEYAMA, Yoshitaka, HILL, Jonathan, ARIGA, Katsuhiko. Beta-Cyclodextrin-crosslinked alginate gel operated by mechanical stimuli: towards patient-controlled drug delivery systems. AAPS Annual Meeting and Exposition 2013. 2013
  7. 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
  8. 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
  9. TATEYAMA, Yoshitaka. DFT-MD Analysis of Redox Reaction at Solid-Electrolyte Interface in Battery and Solar Cell. 16th Asian workshop on first-principles electronic structure cal. 2013
  10. TATEYAMA, Yoshitaka. レア・イベントの理論科学:物性科学からの取り組み. 第1回レア・イベント理論科学ワークショップ. 2013
  11. TATEYAMA, Yoshitaka. 酸化還元・固液界面反応計算手法開発と触媒・電池への応用 〜計算電気化学の構築に向けて〜. 応用化学科談話会. 2013
  12. OKUNO, Yukihiro, USHIROGATA, Keisuke, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. 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
  13. USHIROGATA, Keisuke, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka, OKUNO, Yukihiro. 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
  14. TATEYAMA, Yoshitaka, SODEYAMA, Keitaro, USHIROGATA, Keisuke, OKUNO, Yukihiro. 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
  15. KAWAKAMI, Kohsaku, IZAWA, Hironori, SUMITA, Masato, TATEYAMA, Yoshitaka, HILL, Jonathan, ARIGA, Katsuhiko. CYCLODEXTRIN-CROSSLINKED ALGINATE GEL FOR MECHNICALLY-CONTROLLED DRUG DELIVERY SYSTEM . 3rd Conference on Innovation in Drug Delivery. 2013
  16. TATEYAMA, Yoshitaka, FUTERA, Zdenek, Takeshi Watanabe, Yasuaki Einaga. 第一原理MDによるボロンドープダイヤモンド電極/水溶液界面の電子状態と反応性解析. 第112回触媒討論会. 2013
  17. FUTERA, Zdenek, Yasuaki Einaga, TATEYAMA, Yoshitaka. Investigation of Electronic States of Boron-Doped Diamond Surfaces by DFT. 2013 JSAP-MRS Joint Symposium. 2013
  18. SZABOVA, Lucie, Oleksander Stesovych, Filip Dvorak, Matteo F. Camellone, Josef Myslivecek, Vladimir Matolin, Stefano Fabris, TATEYAMA, Yoshitaka. DFT+U Study of Cu/CeO2 Model Catalysts. 2013 JSAP-MRS Joint Symposium. 2013
  19. TATEYAMA, Yoshitaka, Koharu Aikawa. Redox Reaction Mechanisms at TiO2 - Water Interfaces: A DFT Molecular Dynamics Study. 64th Annual Meeting of the Internat. Society of Electrochemistry. 2013
  20. 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
  21. FUTERA, Zdenek, Yasuaki Einaga, TATEYAMA, Yoshitaka. DFT investigation of electronic states and reactivity of boron-doped diamond - water interface. International Conference on Diamond and Carbon Materials 2013. 2013
  22. TATEYAMA, Yoshitaka. エネルギー問題に対する計算物質科学. CMSI 第1部会「新物質・新量子相の基礎科学」 夏の学校 2013. 2013
  23. H. Momida, Y. Asari, NAKAMURA, Yoshimichi, TATEYAMA, Yoshitaka, OHNO, Takahisa. Hydrogen-Enhanced Vacancy Embrittlement of Grain Boundaries in Iron: First-Principles Calculations. ISAM4-2013. 2013
  24. TATEYAMA, Yoshitaka. DFT-MD study on TiO2/solution interfaces under equilibrium in photocatalysis and dye-sensitised solar cell. HAYASHI CONFERENCE. 2013
  25. KAWAKAMI, Kohsaku, IZAWA, Hironori, SUMITA, Masato, TATEYAMA, Yoshitaka, HILL, Jonathan, ARIGA, Katsuhiko. 患者自身が押す力で薬物放出を制御するインプラント型ゲル製剤. 第29回日本DDS学会. 2013
  26. SUMITA, Masato, SODEYAMA, Keitaro, Ryota Jono, TATEYAMA, Yoshitaka. 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
2012
  1. TATEYAMA, Yoshitaka. 固液界面の酸化還元過程に関する第一原理計算解析. 表面科学学術講演会. 2012
  2. KAWAKAMI, Kohsaku, IZAWA, Hironori, DAIMON, Yuki, SUMITA, Masato, TATEYAMA, Yoshitaka, Hideki Sakai, Masahiko Abe, HILL, Jonathan, ARIGA, Katsuhiko. Development of cyclodextrin-based functional polymeric excipients towards patient-friendly drug delivery systems. 10th Japan-Korea Symposium on Materials & Interface. 2012
  3. TATEYAMA, Yoshitaka. 第一原理計算によるTiO2/H2O界面の原子スケール解析. 第110回触媒討論会. 2012
  4. SUMITA, Masato, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. 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 . 日本物理学会秋季大会. 2012
  5. SUMITA, Masato, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. 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6回分子科学討論会. 2012
  6. TATEYAMA, Yoshitaka. DFT approaches to semiconductor/oxide-solution interfaces. MASP2012. 2012
  7. TATEYAMA, Yoshitaka. TiO2/水界面の電子・正孔状態に関する第一原理計算解析. ISSPワークショップ表面・界面における輸送と変換. 2012
  8. TATEYAMA, Yoshitaka. 第一原理計算によるTiO2/H2O界面の原子スケール解析. 第12回光触媒研究討論会. 2012
  9. KAWAKAMI, Kohsaku, IZAWA, Hironori, SUMITA, Masato, TATEYAMA, Yoshitaka, HILL, Jonathan, ARIGA, Katsuhiko. 患者自身が与える機械的刺激で薬物放出を制御するインプラントゲルの開発. 第28回日本DDS学会. 2012
  10. TATEYAMA, Yoshitaka, SUMITA, Masato, SODEYAMA, Keitaro. DFT-MD Analysis of Interfacial Charge Transfer at TiO2/ Solution Interfaces for Photocatalysis and Solar Cell. Spring meeting of international society of electrochemistry. 2012
  11. IZAWA, Hironori, KAWAKAMI, Kohsaku, SUMITA, Masato, TATEYAMA, Yoshitaka, HILL, Jonathan, ARIGA, Katsuhiko. 機械的刺激を用いる新規ドラッグデリバリースステム. 日本化学会第92春季年会(2012) . 2012
  12. TATEYAMA, Yoshitaka, SUMITA, Masato, SODEYAMA, Keitaro. 色素増感太陽電池における固液界面に吸着した遷移金属錯体色素の光吸収スペクトル解析. ナノライフ公開シンポジウム. 2012
  13. TATEYAMA, Yoshitaka. 酸化還元反応・固液界面のDFT-MD理論解析. 東京大学応用化学談話会. 2012
  14. SUMITA, Masato, SODEYAMA, Keitaro, HAN, Liyuan, TATEYAMA, Yoshitaka. Water Contamination Effect on Liquid Acetonitrile / TiO2 Anatase (101) Interface for Durable Dye-sensitized Solar Cell. MANA International Symposium 2012. 2012
  15. TATEYAMA, Yoshitaka. First-Principles Study on Semiconductor / Liquid Interfaces for Energy and Environmental issues. The 3rd GREEN symposium. 2012
  16. SUMITA, Masato, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. 光触媒・太陽電池系TiO2/溶液界面の第一原理MD解析. 「連携ラボ」第7回公開シンポジウム. 2012
  17. TATEYAMA, Yoshitaka, SUMITA, Masato, SODEYAMA, Keitaro. 色素増感太陽電池系電極/電解質溶液界面・Ru色素吸着に関する第一原理計算解析. 第2回計算物質科学イニシアティブ(CMSI)研究会. 2012
  18. TATEYAMA, Yoshitaka. 光触媒TiO2/水界面の吸着水・水素結合・化学反応性の理論計算. JST「ナノ界面の基盤技術の構築」領域第1回公開ワークショップ. 2012
2011
  1. TATEYAMA, Yoshitaka. TiO2/溶液界面の界面構造・電子状態:光触媒・色素増感太陽電池の微視的機構解明に向けて. 物性科学WG・分子科学WG合同研究会 燃料電池 No.5. 2011
  2. TATEYAMA, Yoshitaka. Equilibrium Structures and Electronic States of TiO2/Solution Interfaces for Dye-Sensitized Solar Cell and Photocatalysis: DFT-MD Sampling Analysis. 21st Academic Symposium of MRS-Japan 2011. 2011
  3. TATEYAMA, Yoshitaka, SUMITA, Masato. TiO2/H2O界面のナノ構造・吸着水・界面水素結合および電子状態. 第31回表面科学学術講演会. 2011
  4. SUMITA, Masato, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. 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
  5. AONO, Masakazu, HASEGAWA, Tsuyoshi, TERABE, Kazuya, TSURUOKA, Tohru, OHNO, Takeo, HINO, Takami, NAYAK, Alpana, WU, Shouming, OKAWA, Yuji, TATEYAMA, Yoshitaka, MANDAL, Swapan Kumar, NAKAYAMA, Tomonobu, NAKAYA, Masato. Dynamics of Nanoelectrochemistry. ISSS-6. 2011
  6. TATEYAMA, Yoshitaka. 固液界面反応に向けた第一原理計算解析:色素増感太陽電池を中心に. 物性研短期研究会「エネルギー変換の物性科学」. 2011
  7. TATEYAMA, Yoshitaka. 非水溶媒/遷移金属酸化物界面の平衡構造・電子状態:第一原理MD解析. CMSI 元素戦略WG 「電池材料の部」 実験計算連携検討会. 2011
  8. 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
  9. 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
  10. SODEYAMA, Keitaro, SUMITA, Masato, TATEYAMA, Yoshitaka. 二酸化チタンアナターゼ(101)表面におけるN749ルテニウム色素(ブラックダイ)の吸着構造:プロトンを有するカルボキシル基による吸着. The 14th ASIAN Workshop. 2011
  11. 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
  12. TATEYAMA, Yoshitaka, Takao Otsuka, Yoshihisa Harada, Masahito Morita. ダイヤモンド中磁性不純物欠陥の安定性に関するDFTスピン汚染問題. 日本物理学会秋季大会2011. 2011
  13. SODEYAMA, Keitaro, SUMITA, Masato, TATEYAMA, Yoshitaka. 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
  14. SUMITA, Masato, Chunping Hu, TATEYAMA, Yoshitaka. 光触媒系二酸化チタン/水界面の吸着水と水素結合に関する第一原理分子動力学解析. 分子科学討論会. 2011
  15. TATEYAMA, Yoshitaka. 溶液および固液界面の電子状態:第一原理分子動力学アプローチ. 第23回液体の化学夏の学校2011 . 2011
  16. SUMITA, Masato, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka. 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
  17. SODEYAMA, Keitaro, SUMITA, Masato, TATEYAMA, Yoshitaka. 色素増感太陽電池開発に向けた二酸化チタンアナターゼ(101)表面上におけるブラックダイの吸着構造および励起状態に関する理論的研究. ISTCP-VII (Congress of the International Society for Theoretical. 2011
  18. SUMITA, Masato, Chunping Hu, TATEYAMA, Yoshitaka. Interface Water on TiO2 Anatase (101) and (001) Surfaces: First-Principles Study with TiO2 Slabs Dipped in Bulk Water. ISTCP-VII. 2011
  19. SUMITA, Masato, Kazuya Saito, TATEYAMA, Yoshitaka. Computational study on photo- and thermo-reactions between tetra-tert-butyl-substituted cyclobutadiene and tetrahedrane. ISTCP-VII. 2011
  20. LI, Jinghua, FUTERA, Zdenek, TATEYAMA, Yoshitaka, Tatsuya MURAKAMI, HIGUCHI, Masayoshi. Organic-Metallic Hybrid Polymers: Effect of Substituent on DNA Binding Properties. 第60回高分子学会年次大会. 2011
  21. FRONZI, Marco, Alessandro DeVita, TATEYAMA, Yoshitaka, TRAVERSA, Enrico. Ab initio investigation of ZrO2-CeO2 interface properties. The 219th ECS meeting. 2011
  22. LI, Jinghua, FUTERA, Zdenek, TATEYAMA, Yoshitaka, MURAKAMI Tatsuya, HIGUCHI, Masayoshi. Conjugation of Organic-Metallic Hybrid Polymers and Calf-Thymus DNA. 日本化学会第91春季年会. 2011
  23. SODEYAMA, Keitaro, SUMITA, Masato, TATEYAMA, Yoshitaka. TiO2アナターセ(101)表面に吸着したRu(4,4. APS march meeting 2011. 2011
  24. OKAWA, Yuji, MANDAL, Swapan Kumar, HU, Chunping, TATEYAMA, Yoshitaka, GOEDECKER Stefan, TSUKAMOTO, Shigeru, HASEGAWA, Tsuyoshi, GIMZEWSKI, James, AONO, Masakazu. ケミカルソルダリングを用いた機能分子への導電性高分子鎖配線. MANA International Symposium 2011. 2011
  25. TATEYAMA, Yoshitaka. First-principles calculation study on redox reactivity of diamond(111)/water interface. MANA International Symposium 2011. 2011
  26. FRONZI, Marco, Alessandro Vita, TATEYAMA, Yoshitaka, TRAVERSA, Enrico. Ab initio investigation of ZrO2-CeO2 interface properties. 15th International Workshop on Computational Physics and Materia. 2011
  27. FRONZI, Marco, TATEYAMA, Yoshitaka, TRAVERSA, Enrico, Alessandro Vita. ZrO2-CeO2 interface properties : a first-principle investigation. 物性研・CMSI・次世代ナノ情報 合同研究会 「計算物質科学の課題と展. 2011
  28. FUTERA, Zdenek, TATEYAMA, Yoshitaka, Jaroslav V. Burda. QM/MM Study of Piano-Stool Ru(II) Complexes Interacting with DNA. 物性研・CMSI・次世代ナノ情報 合同研究会 「計算物質科学の課題と展. 2011
2010
  1. TATEYAMA, Yoshitaka, SUMITA, Masato, HU, Chunping. バルク水を用いた第一原理固液界面シミュレーションによるTiO2 アナターゼ(101)・(001) /水 界面の解析. 20th MRS-J Academic Symposium. 2010
  2. TANAKA, Yoshinori, TATEYAMA, Yoshitaka, INOUE, Junichi, JUN, Munsuk, KIM, Jedeok. First-Principles MD Study on Proton Diffusion in Anhydrous Perfluorosulfonic Acid - 1,2,3-Triazole Blend Membrane for PEFCs. MRS-J. 2010
  3. LI, Jinghua, FUTERA, Zdenek, LI, Hongfang, TATEYAMA, Yoshitaka, HIGUCHI, Masayoshi. Conjugation of organic-metallic hybrid polymers and DNA for application to DD. 2010 International Chemical Congress of Pacific Basin Societies. 2010
  4. SUMITA, Masato, TATEYAMA, Yoshitaka, Kazuya Saito. Computational photo and thermo reactions between tetra-tert-butyl-cyclobutadiene and tetrahedrane. Pacifichem 2010. 2010
  5. OKAWA, Yuji, MANDAL, Swapan Kumar, HU, Chunping, TATEYAMA, Yoshitaka, GOEDECKER Stefan, TSUKAMOTO, Shigeru, HASEGAWA, Tsuyoshi, AONO, Masakazu. 導電性ポリマー鎖による単一機能性分子の配線. ElecMol10. 2010
  6. TATEYAMA, Yoshitaka. TiO2/H2O界面における吸着構造、水素結合および酸化還元能. 第8回水素量子アトミクス研究会. 2010
  7. TATEYAMA, Yoshitaka. TiO2/H2O界面における吸着構造、水素結合および酸化還元能. グリーンイノベーションのための表面・界面化学/分子研研究会. 2010
  8. SUMITA, Masato, SAITO Kazuya, TATEYAMA, Yoshitaka. 円錐型交差から見たシクロブタジエンとテトラへドラン間の基底状態ポテンシャルエネルギー曲面. 第4回分子科学討論会2010大阪. 2010
  9. FUTERA, Zdenek, TATEYAMA, Yoshitaka, Jaroslav V. Burda. QM/MM Study of Piano-Stool Ru(II) Complexes Interacting with DNA. 4th Annual Meeting of Japan Society for Molecular Science (2010). 2010
  10. OKAWA, Yuji, MANDAL, Swapan Kumar, HU, Chunping, TATEYAMA, Yoshitaka, GOEDECKER Stefan, TSUKAMOTO, Shigeru, HASEGAWA, Tsuyoshi, AONO, Masakazu. フタロシアニン単分子へのポリジアセチレンによる分子ナノ配線. 第4回分子科学討論会2010大阪. 2010
  11. KOBORI, Tomoki, TATEYAMA, Yoshitaka, SODEYAMA, Keitaro, Tsuneyuki Shinji. 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
  12. TATEYAMA, Yoshitaka, SUMITA, Masato, HU, Chunping. Water structure and redox reactivity of TiO2 anatase / water interfaces: Firstprinciples MD study with TiO2 slabs soaked in bulk water. Psi-K conference 2010. 2010
  13. TATEYAMA, Yoshitaka, SUMITA, Masato, HU, Chunping. Water structure of TiO2 anatase/waer interfaces:First-principles MD study with TiO2 slabs soaked in bulk water . CECAM workshop &quot;Titania for all seasons&quot;. 2010
  14. TATEYAMA, Yoshitaka, SUMITA, Masato, HU, Chunping. Density-functional molecular dynamics study on interfacial water . 240th ACS National meeting. 2010
  15. TATEYAMA, Yoshitaka. First-principles MD study on redox reaction ability of semiconductor/water interfaces. CECAM workshop . 2010
  16. TATEYAMA, Yoshitaka, SUMITA, Masato, HU, Chunping. Interfacial water on TiO2 anatase/bulk water interfaces: first-principles molecular dynamics via TiO2 slabs dipped in bulk water . STAC4. 2010
  17. TATEYAMA, Yoshitaka. Ab Initio Free Energy Calculation Methods for Redox Reactions. International Conference on Core Research and Engineering Scienc. 2010
  18. TATEYAMA, Yoshitaka. 第一原理計算による固液界面での酸化還元反応解析. 日本化学会第90春季年会. 2010
  19. TATEYAMA, Yoshitaka. Interfacial water on TiO2 anatase (101) and (001) surfaces by first-principles molecular dynamics with TiO2 slabs dipped in bulk water. Workshop on &quot;Materials Nanoarchitectonics for Sustainable D. 2010
  20. HU, Chunping, TATEYAMA, Yoshitaka, Stefan Goedecker, OKAWA, Yuji, AONO, Masakazu. BigDFTを用いた大規模第一原理計算による表面連鎖重合反応メカニズムの考察. 日本物理学会第65回年次大会. 2010
  21. TATEYAMA, Yoshitaka, SUMITA, Masato, HU, Chunping. TiO2 anatase/水界面の水分子吸着に関する 第一原理分子動力学シミュレーション . 日本物理学会2010年春季大会. 2010
  22. TATEYAMA, Yoshitaka. Interfacial water on TiO2 anatase (101) and (001) surfaces by first-principles molecular dynamics with TiO2 slabs dipped in bulk water. MANA International Symposium 2010. 2010
  23. HU, Chunping, SUGINO Osamu, TATEYAMA, Yoshitaka. 時間依存密度汎関数理論による非断熱結合の計算:最近の進展. ナノ統合シミュレーションソフトウェアの研究開発第4回公開シンポ. 2010
  24. SUMITA, Masato, HU, Chunping, TATEYAMA, Yoshitaka. First-principles molecular dynamics study on water adsorption and interfacial water on TiO2 anatase/bulk water interfaces. NIMS International Workshop on Photocatalysis and Environmental . 2010
2009
  1. ISHIOKA, Kunie, MOMIDA, Hiroyoshi, TATEYAMA, Yoshitaka, KITAJIMA, Masahiro, OHNO, Takahisa. 強い光励起下でのグラファイトの超高速格子ダイナミクス. International Symposium on the Physics of Excitation-assisted N. 2009
  2. OKAWA, Yuji, MANDAL, Swapan Kumar, HASEGAWA, Tsuyoshi, TSUKAMOTO, Shigeru, HU, Chunping, TATEYAMA, Yoshitaka, HILL, Jonathan, ARIGA, Katsuhiko, AONO, Masakazu. 単一機能性分子へのポリジアセチレンナノワイヤーの共有結合による接続. MNC 2009. 2009
  3. TATEYAMA, Yoshitaka. 第一原理MDサンプリングによる固液界面酸化還元反応の解析. 次世代ナノ・連続研究会:燃料電池(No.3). 2009
  4. HU, Chunping, SUGINO Osamu, TATEYAMA, Yoshitaka. Nonadiabatic couplings from time-dependent density functional theory: Recent progress. The 12th Asian Workshop on First-Principles Electronic Structure. 2009
  5. WAKAHARA, Takatsugu, MIYAZAWA, Kunichi, MARAPPAN, Sathish, HU, Chunping, TATEYAMA, Yoshitaka, NEMOTO, Yoshihiro, SASAKI, Toshio, Osamu Ito. フラーレン/フェロセンハイブリッドナノシートの合成と光物性. NMS-V. 2009
  6. TATEYAMA, Yoshitaka, Takeshi Watanabe, Yasuaki Einaga. 両面スラブモデルによる固液界面酸化還元反応の第一原理解析 . 日本物理学会2009年秋季大会. 2009
  7. HU, Chunping, MIYAMOTO Yoshiyuki, TATEYAMA, Yoshitaka. TDDFTによるspin-polarized系の励起状態ダイナミクス計算. 日本物理学会2009年秋季大会. 2009
  8. TATEYAMA, Yoshitaka, Takeshi Watanabe, Yasuaki Einaga. 半導体電極/水溶液界面における酸化還元電位及び 電子移動反応の第一原理解析. 第3回分子科学討論会2009名古屋. 2009
  9. SUMITA, Masato, SAITO Kazuya, TATEYAMA, Yoshitaka. Z-ペンタ-2,4-ジエニミニウムのhydrogen-out-of-plane motion先導による光異性化反応経路. 第3回分子科学討論会2009. 2009
  10. OKAWA, Yuji, MANDAL, Swapan Kumar, HASEGAWA, Tsuyoshi, TSUKAMOTO, Shigeru, HU, Chunping, TATEYAMA, Yoshitaka, HILL, Jonathan, ARIGA, Katsuhiko, AONO, Masakazu. 単一導電性高分子による分子ナノ配線. 第58回高分子討論会. 2009
  11. WAKAHARA, Takatsugu, MARAPPAN, Sathish, MIYAZAWA, Kunichi, HU, Chunping, TATEYAMA, Yoshitaka, NEMOTO, Yoshihiro, SASAKI, Toshio, Osamu Ito. フラーレン/フェロセンハイブリッドナノシートの合成と光物性. 第37回フラーレン・ナノチューブ総合シンポジウム. 2009
  12. HU, Chunping, MIYAMOTO Yoshiyuki, TATEYAMA, Yoshitaka. Photoexcited Electron-Ion Dynamics within Time-Dependent Density Functional Theory. ChinaNANO 2009. 2009
  13. HU, Chunping, SUGINO Osamu, TATEYAMA, Yoshitaka. Nonadiabatic couplings from time-dependent density functional theory: Pseudopotential and all-electron schemes. GRC: Time-Dependent Density-Functional Theory. 2009
  14. TATEYAMA, Yoshitaka. Ab initio MD study on redox reactions on semiconductor/water interface . The 8th Japan-France Workshop on Nanomaterials. 2009
  15. HU, Chunping, SUGINO Osamu, TATEYAMA, Yoshitaka. 時間依存密度汎関数法による非断熱結合係数の計算手法:全電子・原子基底での実証研究. 第12回理論化学討論会. 2009
  16. OHNO, Takahisa, ASARI, Yusuke, MOMIDA, Hiroyoshi, NAKAMURA, Yoshimichi, TATEYAMA, Yoshitaka. 水素脆性に影響を及ぼす空孔等の点欠陥蓄積に関する計算科学的研究. 鉄鋼材料の革新的高強度・高機能化基盤研究開発第1回シンポジウム. 2009
  17. TATEYAMA, Yoshitaka, Takeshi Watanabe, Yasuaki Einaga. 第一原理MDによるダイヤモンド電極/水溶液界面の構造および電子状態. 日本物理学会2009年春季大会. 2009
  18. HU, Chunping, SUGINO Osamu, TATEYAMA, Yoshitaka. TDDFTによる非断熱結合係数の全電子計算手法. 日本物理学会第64回年次大会. 2009
  19. OHNO, Takahisa, MIYAZAKI, Tsuyoshi, KINO, Hiori, NISHINO, Masamichi, NARA, Jun, TATEYAMA, Yoshitaka, OOTSUKA, Takao. 第一原理オーダーN手法の開発とナノ物質への応用 . 特定領域「次世代量子デザイン」第4回成果報告会 . 2009
  20. TATEYAMA, Yoshitaka. Ab initio free energy approach to redox reaction in solution and on solid/solution interface. 2009 WPI-AIMR annual workshop. 2009
  21. TATEYAMA, Yoshitaka. Ab initio MD study on redox reactions in electrolyte solution of DSSC. MANA International symposium 2009. 2009
  22. TATEYAMA, Yoshitaka. 電解質溶液中電子移動反応の第一原理シミュレーション. 特定領域「量子デザイン」A02班ミニワークショップ. 2009
  23. TATEYAMA, Yoshitaka. Free energies of redox (electron transfer) reactions of iodides in solution. 14th International Workshop on Computational Physics and Materia. 2009
2008
  1. TATEYAMA, Yoshitaka, HU, Chunping, OOTSUKA, Takao. Overestimation of excitation energy in DFT and TDDFT calculation. 次世代ナノ情報機能・材料グループ成果報告会. 2008
  2. TATEYAMA, Yoshitaka. 固液界面酸化還元反応の理論的反応設計技術の構築. さきがけ・CREST合同領域会議. 2008
  3. HU, Chunping, HIRAI Hirotoshi, SUGINO Osamu, TATEYAMA, Yoshitaka. 時間依存密度汎関数法による非断熱結合係数の厳密な計算式および精度の検証. 第2回分子科学討論会. 2008
  4. TATEYAMA, Yoshitaka, OOTSUKA, Takao, Michiel Sprik. DFT/TDDFTにおける励起エネルギー「過大」評価問題. 第2回分子科学討論会. 2008
  5. MOMIDA, Hiroyoshi, ASARI, Yusuke, TATEYAMA, Yoshitaka, OHNO, Takahisa. 鉄中の水素‐欠陥相互作用に関する第一原理計算. 日本金属学会2008年度秋季大会. 2008
  6. TATEYAMA, Yoshitaka. 三ハロゲン化物イオン溶液に関する第一原理分子動力学シミュレーション. 日本物理学会2008年秋季大会. 2008
  7. TATEYAMA, Yoshitaka, Jochen Blumberger, Michiel Sprik. Ab-initio MD Methods for Free Energies of Chemical Reactions Coupled to Electron Transfer. WATOC2008. 2008
  8. MOMIDA, Hiroyoshi, ASARI, Yusuke, TATEYAMA, Yoshitaka, OHNO, Takahisa. Ab initio study on hydrogen-defect interaction in alpha-Fe and its role in hydrogen embrittlement. 2008 International Hydrogen Conference. 2008
  9. TATEYAMA, Yoshitaka. Ab initio molecular dynamics study on iodide redox (electron transfer) reactions in solution. The 1st International Conference of the Grand Challenge to Next-. 2008
  10. TATEYAMA, Yoshitaka, OOTSUKA, Takao, Leonardo Bernasconi, Michiel Sprik. Overestimation of excitation energy in DFT and TDDFT calculations. International Conference on Quantum Simulators and Design 2008. 2008
  11. OHNO, Takahisa, MIYAZAKI, Tsuyoshi, KINO, Hiori, NISHINO, Masamichi, NARA, Jun, TATEYAMA, Yoshitaka, OOTSUKA, Takao. 第一原理オーダーN手法の開発とナノ物質への応用. 特定領域研究「次世代量子シミュレータ・量子デザイン手法の開発と応. 2008
  12. TATEYAMA, Yoshitaka. Novel First-Principles Molecular Dynamics Method for Free Energy Analysis of Redox Reaction. MANA International Symposium 2008. 2008
  13. TATEYAMA, Yoshitaka. 第一原理計算から見た鉄中の水素ー空孔・欠陥相互作用. 「水素脆化研究の基盤構築」フォーラム. 2008
  14. TATEYAMA, Yoshitaka. 固液界面酸化還元反応の理論的反応設計技術の構築1. JSTさきがけ研究領域「界面の構造と制御」第3回領域会議. 2008
2007
  1. TATEYAMA, Yoshitaka. Computational electrochemistry:電気化学反応に対する新規第一原理アプローチ. 東大物性研短期研究会「物性化学のフロンティア2007」. 2007
  2. TATEYAMA, Yoshitaka, OOTSUKA, Takao, L. Bernasconi, M. Sprik. DFT/TDDFT計算による励起エネルギー過大評価問題. 日本物理学会第62回年次大会. 2007
  3. TATEYAMA, Yoshitaka, Jochen Blumberger, OHNO, Takahisa, Michiel Sprik. 酸化還元反応に対するab initio自由エネルギー計算手法の開発. 第一回分子科学討論会. 2007
  4. TATEYAMA, Yoshitaka, Jochen Blumberger, OHNO, Takahisa, Michiel Sprik. Water addition along with reduction of aqueous ruthenium complexes by ab initio free energy calculation method for bond breaking/formation coupled to electron transfer. American Chemical Society 234th national meeting & exposition. 2007
  5. TATEYAMA, Yoshitaka. Density-functional constrained molecular dynamics energy gap (DF-CMD-EG) method for free energy calculation of chemical reaction coupled to electron transfer. FADFT2007. 2007
  6. TATEYAMA, Yoshitaka. 電子移動に伴う結合開裂・形成反応向けの第一原理自由エネルギー計算手法の開発. 「次世代ナノ情報機能・材料」成果報告会. 2007
  7. OHNO, Takahisa, MIYAZAKI, Tsuyoshi, KINO, Hiori, NISHINO, Masamichi, NARA, Jun, TATEYAMA, Yoshitaka. 第一原理オーダーN手法の開発とナノ物質への応用. 科研費特定領域研究「次世代量子シミュレータ〜」平成19年度顔合わせ会議. 2007
  8. OHNO, Takahisa, MIYAZAKI, Tsuyoshi, KINO, Hiori, NISHINO, Masamichi, NARA, Jun, TATEYAMA, Yoshitaka, OOTSUKA, Takao, Taisuke OZAKI. 第一原理オーダーN手法の開発とナノ物質への応用. 科研費特定領域研究 「次世代量子シミュレータ・量子デザイン手法の. 2007
  9. TATEYAMA, Yoshitaka, OHNO, Takahisa, Jochen Blumberger, Michiel Sprik. 電子移動を伴う結合開裂・形成反応に対する第一原理自由エネルギー計算手法の開発. 日本物理学会2007年春季大会. 2007
  10. MOMIDA, Hiroyoshi, TATEYAMA, Yoshitaka, OHNO, Takahisa. 励起状態グラファイトのE2gフォノンに関する理論的研究. 日本物理学会2007年春季大会. 2007
  11. TATEYAMA, Yoshitaka, OYAMA, Norihisa, OHNO, Takahisa, MIYAMOTO Yoshiyuki. 実時間発展TDDFTによる分子系光励起状態の電子ー核ダイナミクス. 次世代ナノ統合シミュレーションソフトウェアの研究開発第1回公開シ. 2007
  12. TATEYAMA, Yoshitaka. Free energy computation of reaction with change of chemical bonds coupled to electron transfer. Friday seminar, Centre for Computational Chemistry. 2007
  13. TATEYAMA, Yoshitaka. 水溶液中の電子・プロトン移動反応の第一原理自由エネルギー解析. 第5回水素量子アトミクス研究会. 2007
2006
  1. TATEYAMA, Yoshitaka. 溶液中の酸化還元反応の自由エネルギー解析に向けた第一原理MD手法の開発. 物性研究所短期研究会「計算物性科学におけるスーパーコンピュータ利. 2006
  2. TATEYAMA, Yoshitaka, Jochen Blumberger, OHNO, Takahisa, Michiel Sprik. First-principles MD techniques for free energy analysis of chemical reactions with electron transfer in solution. International Conference on Quantum Simulators and Design. 2006
  3. MOMIDA, Hiroyoshi, TATEYAMA, Yoshitaka, OHNO, Takahisa. Coherent Phonon in Graphite under High-Density Photoexcitation. International Conference on Quantum Simulators and Design. 2006
  4. TATEYAMA, Yoshitaka. First-principles MD techniques for free energy analysis of redox reactions in solution. Tne 9th Asian Workshop on First-Principles Electronic Structure . 2006
  5. TATEYAMA, Yoshitaka, OYAMA, Norihisa, OHNO, Takahisa, MIYAMOTO Yoshiyuki. TDDFTの実時間発展形式を用いた分子系の光励起状態の電子ー核ダイナミクス. 分子構造総合討論会2006. 2006
  6. TATEYAMA, Yoshitaka, OYAMA, Norihisa, OHNO, Takahisa, MIYAMOTO Yoshiyuki. Photoexcitation induced electron-nucleus dynamics by Real-Time Propagation (RTP) TDDFT. Time dependent Density-Functional Theory: Prospects and Applicat. 2006
  7. TATEYAMA, Yoshitaka. 第一原理MDによる酸化還元反応の自由エネルギー計算. 大規模・高精度電子状態計算手法に関する研究会. 2006
  8. TATEYAMA, Yoshitaka, OYAMA, Norihisa, OHNO, Takahisa, MIYAMOTO Yoshiyuki. Photoexcitation induced electron-nucleus dynamics by real-time propagation TDDFT(RTP-TDDFT). Symposium on Progress and Future Prospects in Molecular ...... 2006
  9. TATEYAMA, Yoshitaka, OYAMA, Norihisa, OHNO, Takahisa, MIYAMOTO Yoshiyuki. Photoexcitation induced electron-ion dynamics by real-time propagation TDDFT. CECAM workshop: New developments for first principles .... 2006
  10. TATEYAMA, Yoshitaka. 溶液中の電子・プロトン移動反応に対する第一原理自由エネルギー解析. 東京大学物性研究所 理論セミナー. 2006
  11. TATEYAMA, Yoshitaka. 溶液中の電子・プロトン移動反応に対する第一原理自由エネルギー解析. 物性研究所客員所員講演会. 2006
  12. TATEYAMA, Yoshitaka, OYAMA, Norihisa, OHNO, Takahisa, MIYAMOTO Yoshiyuki. PHOTOEXCITATION INDUCED ELECTRON-ION DYNAMICS BY REAL-TIME PROPAGATION TDDFT (RTP-TDDFT) . CSW2006. 2006
  13. TATEYAMA, Yoshitaka, OYAMA, Norihisa, OHNO, Takahisa, Yoshiyuki Miyamoto. 実時間発展TDDFTを用いた分子の光励起状態の電子ー核ダイナミクス. 日本物理学会第61回年次大会. 2006
  14. OHNO, Takahisa, MIYAZAKI, Tsuyoshi, KINO, Hiori, NISHINO, Masamichi, NARA, Jun, TATEYAMA, Yoshitaka, Taisuke Ozaki. 第一原理オーダーN手法の開発とナノ物質への応用. 科研費特定領域研究「量子デザイン手法の開発」第1回研究報告会. 2006
  15. TATEYAMA, Yoshitaka. 溶液中の酸化還元(電子移動)反応解析に向けた新しい第一原理分子動力学手法. 生物物理化学理論研究室講演会. 2006
2005
  1. TATEYAMA, Yoshitaka, J. Blumberger, M. Sprik, OHNO, Takahisa. 新規第一原理計算手法による水溶液中の酸化還元反応解析. 東京大学物性研究所短期研究会「固体における水素の科学」. 2005
  2. TATEYAMA, Yoshitaka. Grand-canonical density-functional molecular-dynamics study on redox reactions of aqueous transition-metal complexes. 電極/溶液系の計算科学研究会. 2005
  3. TATEYAMA, Yoshitaka. Real-time propagation time-dependent density functional study on photoexcitation-induced electron-ion dynamics. 電子相関と電子励起に関する研究会. 2005
  4. TATEYAMA, Yoshitaka, Michiel Sprik, OHNO, Takahisa. 溶液中の酸化還元反応解析のための新しい第一原理MD手法の開発. 第28回溶液化学シンポジウム. 2005
  5. TATEYAMA, Yoshitaka, Michiel Sprik, OHNO, Takahisa. Grand-canonical DFT-MD法及びDFT-MD+Marcus energy gap法による水溶液中の酸化還元反応の解析. 分子構造総合討論会2005. 2005
  6. OYAMA, Norihisa, TATEYAMA, Yoshitaka, 宮本良之, OHNO, Takahisa, 大野隆央. TDDFTの実時間発展形式による光異性化のフェムト秒ダイナミクスの理論的研究. 分子構造討論会. 2005
  7. OYAMA, Norihisa, TATEYAMA, Yoshitaka, 宮本良之, OHNO, Takahisa. 時間依存密度汎関数理論によるアゾベンゼンの光異性化メカニズムの解明. 光化学討論会. 2005
  8. TATEYAMA, Yoshitaka. Grand canonical CMD method and the energy gap formulation for redox potential: A study of anionic redox reeactions in aqueous so. CPMD2005. 2005
  9. TATEYAMA, Yoshitaka. グランドカノニカル第一原理MDとMarcusのエネルギーギャップ関係式による水溶液中の酸化還元反応の考察. つくば計算物質生命科学コロキウム. 2005
  10. TATEYAMA, Yoshitaka. グランドカノニカル第一原理MDとエネルギーギャップ関係式による水溶液中の酸化還元反応の考察. 青木・常行研コロキウム. 2005
  11. OYAMA, Norihisa, TATEYAMA, Yoshitaka, 宮本良之, OHNO, Takahisa. アゾベンゼンの光異性化メカニズムに関する理論的研究. 日本化学会第85春季年会. 2005
  12. TATEYAMA, Yoshitaka, Michiel Sprik. 化学ポテンシャル一定の第一原理MDによる水溶液中の電子移動反応の解析. 日本物理学会第60回年次大会. 2005
  13. OYAMA, Norihisa, TATEYAMA, Yoshitaka, 宮本良之, OHNO, Takahisa. Dynamics of the photoisomerization process of trans-azobenzene: A time-dependent density functinal study. Annual APS March Meeting 2005. 2005
  14. GENG, Wen-Tong, Arthur J. Freeman, Gregory B. Olson, TATEYAMA, Yoshitaka, OHNO, Takahisa. H-INDUCED DECOHESION ACROSS THE GRAIN BOUNDARY AND H-ENHANCED VACANCY ACTIVITY IN METALS. The 11th International Conference on Fracture. 2005
  15. Michiel Sprik, Jochen Blumberger, TATEYAMA, Yoshitaka. Electrochemistry in a very small cell: A computational approach. The 229th ACS National Meeting. 2005
2004
  1. TATEYAMA, Yoshitaka, 宮本良之, OYAMA, Norihisa, OHNO, Takahisa. Real time dynamics of photoinduced deformation in solid benzene by TDDFT. Time dependent Density-Functional Theory: Prospects and Applicat. 2004
  2. NAKAMURA, Yoshimichi, TAKAHASHI, Norihiko, 高木祥光, 宇田毅, 西川宜孝, 新田仁, TATEYAMA, Yoshitaka, OHNO, Takahisa. Si系の第一原理/強結合ハイブリッド計算. 日本物理学会 第59回年次大会. 2004
  3. OHNO, Takahisa, Y.Miyamoto, OYAMA, Norihisa, TATEYAMA, Yoshitaka. TDDFT-MD Study on Dynamics in Photoinduced Ring Opening of Benzene. Annual APS March Meeting 2004. 2004
  4. OYAMA, Norihisa, TATEYAMA, Yoshitaka, 宮本良之, OHNO, Takahisa. Time-dependent density functional study on the photoisomerization mechanism of azobenzene. Annual APS March Meeting 2004. 2004

特許 TSV

登録特許
  1. 特許第6256939号 芳香族アミン吸着剤、それを用いた水晶振動子ガスセンサ、および、これらの製造方法 (2017)
  2. 特許第5549971号 分子電子デバイス及びその製造方法 (2014)
公開特許出願
  1. 特開2021136192号 リチウムリッチアンチペロブスカイト化合物、リチウムイオン二次電池用固体電解質およびリチウムイオン固体二次電池 (2021)
  2. 特開2018045794号 電解液、リチウムイオン二次電池及びSEIの製造方法 (2018)
外国特許

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