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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]
  • 論文・発表

[研究論文] |[書籍] |[会議録] |[口頭発表] |[特許]

研究論文 TSV CSV (researchmap)

2019
  1. 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
  2. Theoretical picture of positive electrode–solid electrolyte interface in all-solid-state battery from electrochemistry and semiconductor physics viewpoints. Current Opinion in Electrochemistry. (2019) 149-157 10.1016/j.coelec.2019.06.003
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
2018
  1. 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
  2. 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
  3. 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. JOURNAL OF PHYSICAL CHEMISTRY C. 122 [48] (2018) 27507-27515 10.1021/acs.jpcc.8b09154
  4. 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
  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. 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. 53 [7] (2018) 401-406
  8. 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
  9. 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. 34 [2] (2018) 13-15
  10. 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
  11. 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. 館山 佳尚, 袖山 慶太郎, 後瀉敬介, 奥野幸洋. 2次電池の固液界面・電解液反応の第一原理サンプリング解析. 固体物理. 52 [11] (2017) 605-615
  4. 館山 佳尚. コラム CPMDおよびstat-CPMD. 固体物理. 52 [621] (2017) 616-616
  5. 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
  6. Jun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama. Atomic Structures and Electronic States at the Surfaces and Interfaces of CH3NH3PbI3 Perovskite. Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications. (2017) 165-182 10.1201/9781315152424-6
  7. 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
  8. 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
  9. 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
  10. 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. First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions. Materials for Renewable and Sustainable Energy. (2016) 14-1-14-10 10.1007/s40243-016-0078-9
  2. 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
  3. 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
  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/ja412807w
  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
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. 大川 祐司, 館山 佳尚, 青野 正和. 紹介:化学的ハンダづけ?!. 化学. 66 [9] (2011) 28-30
  3. 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
  4. 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
  5. 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
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

書籍 TSV CSV (researchmap)

2017
  1. Jun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama. Atomic Structures and Electronic States at the Surfaces and Interfaces of CH3NH3PbI3 Perovskite. Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications. 2017 , 165-182 10.1201/9781315152424-6
  2. 館山 佳尚, 袖山 慶太郎, 後瀉敬介, 奥野幸洋. 2次電池の固液界面・電解液反応の第一原理サンプリング解析. 固体物理. 2017 , 605-615
  3. 館山 佳尚. コラム CPMDおよびstat-CPMD. 固体物理. 2017 , 616-616

会議録 TSV CSV (researchmap)

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 CSV (researchmap)

2019
  1. 高 博, ハレム ランディ, Yanming Ma, 館山 佳尚. 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
  2. ガオ シーチャン, 館山 佳尚, 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
  3. 石川 敦之, 館山 佳尚. 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
  4. 高 博, ハレム ランディ, 館山 佳尚. 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
  5. 石川 敦之, 館山 佳尚. Density Functional Theory-Based Microkinetic Analysis of Oxidative Coupling of Methane Catalyzed by Pure and Lithium-Doped Magnesium Oxide. EuropaCat2019. 2019
  6. 館山 佳尚, 飯塚 将太, Keisuke Natsui, Yasuaki Einaga. Theoretical Study on Termination Dependent Redox Reactivity of Boron-Doped Diamond / Water Interface. ISE 70th Annual Meeting. 2019
  7. 石川 敦之, 館山 佳尚. 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
  8. 館山 佳尚. DFT sampling approach of interface and surface processes in battery and catalyst. CPMD Meeting 2019. 2019
  9. チョーダリー アシュ, 袖山 慶太郎, 館山 佳尚. Effects of Magnesium-Organo-Haloaluminate complex in Magnesium Ion Battery electrolytes: A Car-Parrinello Molecular Dynamics (CPMD) Study. CPMD Meeting 2019. 2019
  10. 高 博, ハレム ランディ, Yanming Ma, 館山 佳尚. 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
  11. 館山 佳尚, 高 博, ハレム ランディ, Yanming Ma. DFT Studies on Li-Ions Around Electrode-Solid Electrolyte Interfaces via Efficient Structure Search Techniques. 2019 MRS Spring Meeting & Exhibit. 2019
  12. 石川 敦之, 館山 佳尚. NO + CO Reaction on Rh Surface: DFT Investigation Combined with Microkinetic Analysis. Spring 2019 ACS National Meeting. 2019
  13. 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
  14. 高 博, ハレム ランディ, Yanmimg Ma, 館山 佳尚. First-principles study on electrode – solid electrolyte interfaces in solid-state battery via efficient structure prediction method. APS March Meeting 2019. 2019
  15. ハレム ランディ, 金森研太, 竹内 一郎, 館山 佳尚, 中山 将伸. Finding Novel Fast Ionic Conductors Using Combined Techniques from Density Functional Theory and Materials Informatics. APS March Meeting 2019. 2019
  16. アルアサディ フセインナシーフモハマド, Masashi Okubo, Atsuo Yamada, 館山 佳尚. 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
  17. 飯塚 将太, Zdenek Futera, Takeshi Watanabe, Keisuke Natsui, Yasuaki Einaga, 館山 佳尚. 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
  18. 館山 佳尚. First -principles sampling simulation approaches to battery science and thechnology. 第1回R-CCS国際シンポジウム. 2019
  19. 館山 佳尚. DFT sampling approaches to microscopic interfacial processes in batteries and catalysts. Computational Sciences Workshop 2019 (CSW2019). 2019
2018
  1. チョーダリー アシュ, 袖山 慶太郎, 館山 佳尚. Revisiting Grignard reagent based electrolytes in magnesium-ion battery : a first-principles study. ポスト「京」重点課題5 第5回公開シンポジウム. 2018
  2. 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. 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
  4. ガオ シーチャン, 赤木和人, 館山 佳尚. 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
  5. 飯塚 将太, 夏井敬介, 栄長泰明, 館山 佳尚. 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, ハレム ランディ, 館山 佳尚. 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. ハレム ランディ, 金森研太, 竹内一郎, 館山 佳尚, 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
  8. トウルソン フィロラ, 服部将司, 山本健太郎, 万代俊彦, 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
  9. 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
  10. 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
  11. 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
  12. 高 博, ハレム ランディ, Yamming Ma, 館山 佳尚. 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
  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. 飯塚 将太, 夏井敬介, 栄長泰明, 館山 佳尚. 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
  17. シュクリ ガネス, 館山 佳尚, ハレム ランディ. 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
  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. 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. 館山 佳尚. DFT Sampling Calculation Studies on Electrode / Electrolyte Interfaces in Li Ion Batteries. 12th Japan-France Joint Seminar on Batteries. 2018
  21. 石川 敦之, 館山 佳尚. 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. 館山 佳尚, 袖山 慶太郎. DFT-MD studies on processes at interfaces of organic electrolyte, SEI film and graphite anode. 69th Annual Meeting of the International Society of Electrochemistry. 2018
  25. 館山 佳尚, 豆 茂峰, 飯塚 将太, 栄長泰明. DFT Study on CO2 Reduction on Boron-doped diamond Electrode. 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. 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
  30. 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
  31. 館山 佳尚, 奥野幸洋, 後瀉敬介, 袖山 慶太郎. First-Principles Study on Adsorption and Decomposition of Carbonate Electrolyte Molecules at LiNi0.5Mn1.5O4 Cathode Interface. 19th International Meeting on Lithium Batteries (IMLB2018). 2018
  32. 館山 佳尚. 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. チョーダリー アシュ, 袖山 慶太郎, 館山 佳尚. Computational Study on Electrolytes based on Grignard Reagents for Magnesium-Ion Battery. ポスト「京」重点課題5 第4回公開シンポジウム. 2017
  2. 飯塚 将太, 館山 佳尚. 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
  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. アルアサディ フセインナシーフモハマド, 大久保將史, 山田淳夫, 館山 佳尚. 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
  5. カークム ジェームス クリストファー, 濱田 幾太郎, 桑田紘子, 松井雅樹, 館山 佳尚. 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
  6. 濱田 幾太郎, 館山 佳尚. 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. 館山 佳尚. 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
  8. 木野 日織, 館山 佳尚. 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
  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. 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
  13. IIZUKA, Shota, TATEYAMA, Yoshitaka. DFT-D3 implementation in CPMD program for investigation of organic electrolyte solution. Car-Parrinello Molecular Dynamics in 2017. 2017
  14. 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
  15. 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
  16. 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
  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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 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. サボバ ルチエ, 袖山 慶太郎, 梶山智司, 大久保將史, 山田淳夫, 館山 佳尚. 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. 濱田 幾太郎, 館山 佳尚, 袖山 慶太郎, 大谷 優介. 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. 館山 佳尚, Zdenek Futera, 渡辺剛志, 栄長泰明. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 「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. 館山 佳尚. 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. 館山 佳尚. 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. 大橋 直樹, 大澤 健男, 上田 茂典, 鈴木基寛, ウィリアムズ ジェシー ロバート, 館山 佳尚. 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. 館山 佳尚. 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. Elucidation of complicated reactions around electrolyte - electrode interfaces in Li-ion battery. Pacifichem2015. 2015
  2. TATEYAMA, Yoshitaka. Semiconductor-water interfaces investigated by first principles calculations of boron doped diamond. Pacifichem2015. 2015
  3. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚, サボバ ルチエ, 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚, フテラ ズデニェク, 袖山 慶太郎. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚, 大谷 優介, 児玉 小春, 韓 礼元, 袖山 慶太郎. Adsorption, Excitation and Charge Transfer of Black Dye at TiO2 Anatase/Acetonitrile Interface in DSC. 計算分子科学研究拠点 第5回研究会. 2014
  6. 館山 佳尚. 「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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚, 奥野幸洋, 古屋和彦. 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. 館山 佳尚, 大谷 優介, 児玉 小春, 韓 礼元, 袖山 慶太郎. Acetonitrile Solution Effect on Ru N749 Dye Adsorption and Excitation at TiO2 Anatase Interface. The 3rd Tsukuba Workshop on Organic Photovoltaics. 2014
  17. 館山 佳尚. 「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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 「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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 「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. 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
  8. 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
  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. 館山 佳尚. 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. 館山 佳尚. 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. 奥野 幸洋, 後瀉 敬介, 袖山 慶太郎, 館山 佳尚. 第一原理分子動力学計算によるリチウムイオン二次電池電解液および添加剤のSEI形成反応解析. 第54回電池討論会. 2013
  13. 後瀉 敬介, 袖山 慶太郎, 館山 佳尚, 奥野 幸洋. 第一原理分子動力学計算によるリチウムイオン二次電池電解液および添加剤のSEI形成反応解析. 2013年電気化学会季大会. 2013
  14. 館山 佳尚, 袖山 慶太郎, 後瀉 敬介, 奥野 幸洋. DFT-MD自由エネルギー計算による リチウムイオン電池電解液・添加剤の還元反応解析. 第7回分子科学討論会2013. 2013
  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. 館山 佳尚, フテラ ズデニェク, 渡辺剛志, 栄長泰明. 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. 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
  18. FUTERA, Zdenek, Yasuaki Einaga, TATEYAMA, Yoshitaka. Investigation of Electronic States of Boron-Doped Diamond Surfaces by DFT. 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. 館山 佳尚. 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. 川上 亘作, 井澤 浩則, 隅田 真人, 館山 佳尚, ヒル ジョナサン, 有賀 克彦. 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. 隅田 真人, 袖山 慶太郎, 城野亮太, 館山 佳尚. アナターゼTiO2(101)表面に吸着したアセトニトリル分子の電子状態. 物性研究所共同利用スパコン合同研究会「計算物性物理学の新展開」. 2013
2012
  1. 館山 佳尚. 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. 川上 亘作, 井澤 浩則, 大門 裕貴, 隅田 真人, 館山 佳尚, 酒井秀樹, 阿部正彦, ヒル ジョナサン, 有賀 克彦. Development of cyclodextrin-based functional polymeric excipients towards patient-friendly drug delivery systems. 10th Japan-Korea Symposium on Materials & Interface. 2012
  3. 館山 佳尚. 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. 隅田 真人, 袖山 慶太郎, 館山 佳尚. 色素増感太陽電池電極アナターゼTiO2 (101)/ アセトニトリル界面における水分子の影響 . 日本物理学会秋季大会. 2012
  5. 隅田 真人, 袖山 慶太郎, 館山 佳尚. 色素増感太陽電池電極アナターゼTiO2 (101)/アセトニトリル界面における水分子の影響. 第6回分子科学討論会. 2012
  6. 館山 佳尚. 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
  7. TATEYAMA, Yoshitaka. DFT approaches to semiconductor/oxide-solution interfaces. MASP2012. 2012
  8. 館山 佳尚. 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. 川上 亘作, 井澤 浩則, 隅田 真人, 館山 佳尚, ヒル ジョナサン, 有賀 克彦. 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. 井澤 浩則, 川上 亘作, 隅田 真人, 館山 佳尚, ヒル ジョナサン, 有賀 克彦. 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. 館山 佳尚, 隅田 真人, 袖山 慶太郎. 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. 館山 佳尚. 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. 館山 佳尚. First-Principles Study on Semiconductor / Liquid Interfaces for Energy and Environmental issues. The 3rd GREEN symposium. 2012
  16. 隅田 真人, 袖山 慶太郎, 館山 佳尚. 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. 館山 佳尚, 隅田 真人, 袖山 慶太郎. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 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. 隅田 真人, 袖山 慶太郎, 館山 佳尚. 色素増感太陽電池電極アナターゼTiO2 (101)/アセトニトリル界面に おける水分子の影響. 第31回 表面科学 学術講演会. 2011
  4. 館山 佳尚, 隅田 真人. 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
  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. 館山 佳尚. 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. 館山 佳尚. 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. SODEYAMA, Keitaro, SUMITA, Masato, TATEYAMA, Yoshitaka. Protonated carboxyl anchor for stable adsorption of N749 Ru dye (black dye) on TiO2 anatase (101) surface. The 14th ASIAN Workshop. 2011
  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. 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
  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. 館山 佳尚, 大塚教雄, 原田慈久, 森田将史. 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. 袖山 慶太郎, 隅田 真人, 館山 佳尚. 色素増感太陽電池におけるRu(II)ポリピリジル錯体のTiO2アナターゼ(101)表面吸着構造および励起状態に関する理論的研究. 日本物理学会2011年秋季大会. 2011
  14. 隅田 真人, Chunping Hu, 館山 佳尚. 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. 館山 佳尚. 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. 隅田 真人, 袖山 慶太郎, 館山 佳尚. 固液界面の大規模第一原理計算. 第2回「学際計算科学による新たな知の発見・統合・創出」シンポジウ. 2011
  17. SODEYAMA, Keitaro, SUMITA, Masato, TATEYAMA, Yoshitaka. Adsorption and excitation of black-dye on TiO2 anatase(101) surface for dye-sensitized solar cells. ISTCP-VII (Congress of the International Society for Theoretical. 2011
  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. 李 菁華, フテラ ズデニェク, 館山 佳尚, 村上 達也, 樋口 昌芳. 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. 李 菁華, フテラ ズデニェク, 館山 佳尚, MURAKAMI Tatsuya, 樋口 昌芳. 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. First-principles study on 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. Conductive Polymer Chain Wiring to a Functional Molecule via Chemical Soldering. 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. フテラ ズデニェク, 館山 佳尚, 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
  28. フロンジ マルコ, 館山 佳尚, トラベルサ エンリコ, 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
2010
  1. 田中 喜典, 館山 佳尚, 井上 純一, 全 文錫, 金 済徳. First-Principles MD Study on Proton Diffusion in Anhydrous Perfluorosulfonic Acid - 1,2,3-Triazole Blend Membrane for PEFCs. MRS-J. 2010
  2. 館山 佳尚, 隅田 真人, 胡 春平. 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
  3. SUMITA, Masato, TATEYAMA, Yoshitaka, Kazuya Saito. Computational photo and thermo reactions between tetra-tert-butyl-cyclobutadiene and tetrahedrane. Pacifichem 2010. 2010
  4. 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
  5. OKAWA, Yuji, MANDAL, Swapan Kumar, HU, Chunping, TATEYAMA, Yoshitaka, GOEDECKER Stefan, TSUKAMOTO, Shigeru, HASEGAWA, Tsuyoshi, AONO, Masakazu. Wiring a single functional molecule by using conductive linear polymers. ElecMol10. 2010
  6. 館山 佳尚. 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. 館山 佳尚. 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. 大川 祐司, マンダル スワパン クマー, 胡 春平, 館山 佳尚, GOEDECKER Stefan, 塚本 茂, 長谷川 剛, 青野 正和. 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
  9. 小堀 知輝, 館山 佳尚, 袖山 慶太郎, 常行 真司. FMO法に基づく三体項を導入した電子状態計算手法の開発. 分子科学討論会2010. 2010
  10. フテラ ズデニェク, 館山 佳尚, 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
  11. 隅田 真人, 齋藤 一弥, 館山 佳尚. 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
  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. 館山 佳尚. 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. 胡 春平, 館山 佳尚, Stefan Goedecker, 大川 祐司, 青野 正和. 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. 館山 佳尚, 隅田 真人, 胡 春平. 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. 胡 春平, 杉野修, 館山 佳尚. 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. Ultrafast Lattice Dynamics of Graphite under Intense Photoexcitation. 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. Connection of polydiacetylene nanowires to a single functional molecule via covalent bonds. MNC 2009. 2009
  3. 館山 佳尚. 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. Preparation and Optical Properties of Fullerene/Ferrocene Hybrid Hexagonal Nanosheets. NMS-V. 2009
  6. 館山 佳尚, 渡辺剛志, 栄長泰明. 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. 胡 春平, 宮本良之, 館山 佳尚. 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. 隅田 真人, 齋藤一弥, 館山 佳尚. 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
  9. 館山 佳尚, 渡辺剛志, 栄長泰明. 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
  10. 大川 祐司, マンダル スワパン クマー, 長谷川 剛, 塚本 茂, 胡 春平, 館山 佳尚, ヒル ジョナサン, 有賀 克彦, 青野 正和. 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. HU, Chunping, MIYAMOTO Yoshiyuki, TATEYAMA, Yoshitaka. Photoexcited Electron-Ion Dynamics within Time-Dependent Density Functional Theory. ChinaNANO 2009. 2009
  12. 若原 孝次, マラパン サティス, 宮澤 薫一, 胡 春平, 館山 佳尚, 根本 善弘, 佐々木 敏雄, 伊藤攻. 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
  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. 胡 春平, 杉野修, 館山 佳尚. 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. 大野 隆央, 浅利 裕介, 籾田 浩義, 中村 美道, 館山 佳尚. 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. 胡 春平, 杉野修, 館山 佳尚. 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
  18. 館山 佳尚, 渡辺剛志, 栄長泰明. 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
  19. 大野 隆央, 宮崎 剛, 木野 日織, 西野 正理, 奈良 純, 館山 佳尚, 大塚 教雄. 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. 館山 佳尚. 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. 館山 佳尚, 胡 春平, 大塚 教雄. 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. 館山 佳尚. 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. 館山 佳尚, 大塚 教雄, Sprik Michiel. 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
  4. 胡 春平, 平井宏俊, 杉野修, 館山 佳尚. 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
  5. 籾田 浩義, 浅利 裕介, 館山 佳尚, 大野 隆央. 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. 館山 佳尚. 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. 大野 隆央, 宮崎 剛, 木野 日織, 西野 正理, 奈良 純, 館山 佳尚, 大塚 教雄. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚, 大塚 教雄, 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. 館山 佳尚, Jochen Blumberger, 大野 隆央, 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. 館山 佳尚. 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. 大野 隆央, 宮崎 剛, 木野 日織, 西野 正理, 奈良 純, 館山 佳尚. 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. 大野 隆央, 宮崎 剛, 木野 日織, 西野 正理, 奈良 純, 館山 佳尚, 大塚 教雄, 尾崎泰助. 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. 籾田 浩義, 館山 佳尚, 大野 隆央. 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
  10. 館山 佳尚, 大野 隆央, 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
  11. 館山 佳尚, 小山 紀久, 大野 隆央, 宮本良之. 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. 館山 佳尚. 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. 館山 佳尚. 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. MOMIDA, Hiroyoshi, TATEYAMA, Yoshitaka, OHNO, Takahisa. Coherent Phonon in Graphite under High-Density Photoexcitation. International Conference on Quantum Simulators and Design. 2006
  3. 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
  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. 館山 佳尚, 小山 紀久, 大野 隆央, 宮本良之. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚. 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. 館山 佳尚, 小山 紀久, 大野 隆央, 宮本良之. 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. 大野 隆央, 宮崎 剛, 木野 日織, 西野 正理, 奈良 純, 館山 佳尚, 尾崎 泰助. 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. 館山 佳尚. 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. 館山 佳尚, J. Blumberger, M. Sprik, 大野 隆央. 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. 館山 佳尚, Michiel Sprik, 大野 隆央. 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. 館山 佳尚, Michiel Sprik, 大野 隆央. 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. 小山 紀久, 館山 佳尚, 宮本良之, 大野 隆央, 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. 小山 紀久, 館山 佳尚, 宮本良之, 大野 隆央. 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. 館山 佳尚. 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. 館山 佳尚. 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. 小山 紀久, 館山 佳尚, 宮本良之, 大野 隆央. 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. 館山 佳尚, 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. 中村 美道, 高橋 憲彦, 高木祥光, 宇田毅, 西川宜孝, 新田仁, 館山 佳尚, 大野 隆央. 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. 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
  4. 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

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  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)
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