• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Constraint DFT analysis of interfacial electron transfer between donor and acceptor

Research Project

Project/Area Number 23340089
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Condensed matter physics I
Research InstitutionNational Institute for Materials Science

Principal Investigator

TATEYAMA Yoshitaka  独立行政法人物質・材料研究機構, 国際ナノアーキテクトニクス研究拠点, グループリーダー (70354149)

Co-Investigator(Kenkyū-buntansha) SODEYAMA Keitaro  京都大学, 触媒・電池元素戦略ユニット, 特定研究員 (40386610)
SUMITA Masato  物質・材料研究機構, NIMS ポスドク研究員 (30512587)
Project Period (FY) 2011-04-01 – 2014-03-31
Project Status Completed (Fiscal Year 2013)
Budget Amount *help
¥14,170,000 (Direct Cost: ¥10,900,000、Indirect Cost: ¥3,270,000)
Fiscal Year 2013: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2012: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2011: ¥5,720,000 (Direct Cost: ¥4,400,000、Indirect Cost: ¥1,320,000)
Keywords物性基礎論 / 表面・界面物性 / 触媒・化学プロセス / 化学物理 / 計算物理
Research Abstract

Interfacial electron transfer (ET) process plays a key role in a variety of catalysts, batteries and cells in the energy issues. To deals with such interfacial ET, a most crucial question is when and where the donor (acceptor) releases (accepts) electrons to (from) the electrode under the outer sphere ET regime. For the theoretical treatment, we addressed to develop novel density-functional-theory (DFT) based computational methods with introducing various types of constraint schemes in this project. For instance, we succeeded in development of a double–QM/MM (d-QM/MM) method, for donor-acceptor ET in condensed matter. We have also investigated the equilibrium states and chemical reactions around the solid-liquid interfaces in the dye-sensitized solar cells, lithium ion batteries, and photocatalysts for the applications, and found many new aspects The outputs in this project will give many insights into science and technology of electron transfer reactions.

Report

(4 results)
  • 2013 Annual Research Report   Final Research Report ( PDF )
  • 2012 Annual Research Report
  • 2011 Annual Research Report
  • Research Products

    (67 results)

All 2014 2013 2012 2011 Other

All Journal Article (15 results) (of which Peer Reviewed: 15 results) Presentation (48 results) (of which Invited: 40 results) Remarks (4 results)

  • [Journal Article] Acetonitrile solution effect on Ru N749 dye adsorption and excitation at TiO 2 anatase interface2014

    • Author(s)
      Y. Tateyama, M. Sumita, Y. Ootani, K. Aikawa, R. Jono, L. Han, and K. Sodeyama
    • Journal Title

      J. Phys. Chem. C.

      Volume: (in press) Issue: 30 Pages: 16863-16871

    • DOI

      10.1021/jp5004006

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Unusual Stability of Acetonitrile-Based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries2014

    • Author(s)
      Y. Yamada, K. Furukawa, K. Sodeyama, K. Kikuchi, M. Yaegashi, Y. Tateyama, and A. Yamada
    • Journal Title

      J. Am. Chem. Soc

      Volume: 136 Issue: 5 Pages: 2112-2118

    • DOI

      10.1021/ja4124175

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Unusual Stability of Acetonitrile-Based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries2014

    • Author(s)
      Y. Yamada, K. Furukawa, K. Sodeyama, K. Kikuchi, M. Yaegashi, Y. Tateyama, and A. Yamada
    • Journal Title

      J. Am. Chem. Soc.

      Volume: 136 Pages: 5039-5046

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery2013

    • Author(s)
      K. Ushirogata, K. Sodeyama, Y. Okuno, and Y. Tateyama
    • Journal Title

      J. Am. Chem. Soc

      Volume: 135 Issue: 32 Pages: 11967-11974

    • DOI

      10.1021/ja405079s

    • NAID

      40020062919

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Trimer effects in fragment molecular orbital-linear combination of molecular orbitals calculation of one-electron orbitals for biomolecules2013

    • Author(s)
      T. Kobori, K. Sodeyama, T. Otsuka, Y. Tateyama and S. Tsuneyuki,
    • Journal Title

      J. Chem. Phys.

      Volume: Q139 Issue: 9 Pages: 94113-94113

    • DOI

      10.1063/1.4818599

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Unusually Stable ~100-Fold Reversible and Instant Swelling of Inorganic Layered Materials2013

    • Author(s)
      F. Geng, R. Ma, A. Nakamura, K. Akatsuka, Y. Ebina, Y. Yamauchi, N. Miyamoto, Y. Tateyama, and T. Sasaki
    • Journal Title

      Nat. Comm

      Volume: 4 Issue: 1 Pages: 1632-1632

    • DOI

      10.1038/ncomms2641

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Substitution effects of Ru terpyridyl complexes on photovoltaic and carrier transport properties in dye-sensitized solar cells2013

    • Author(s)
      Youhei Numata, Ashraful Islam, Keitaro Sodeyama, Zhen-Hua Chen, Yoshitaka Tateyama, and Liyuan Han
    • Journal Title

      J. Mater. Chem. A

      Volume: 1 Issue: 36 Pages: 11033-11042

    • DOI

      10.1039/c3ta12152f

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] High performance organic field-effect transistors based on single-crystal microribbons and microsheets of solution-processed dithieno[3,2-b:2',3'-d]thiophene derivatives2013

    • Author(s)
      Yu Seok Yang, Takuma Yasuda, Hayato Kakizoe, Hiroyuki Mieno, Hiori Kino, Yoshitaka Tateyama, and Chihaya Adachi
    • Journal Title

      Chem. Commun.

      Volume: 49 Pages: 6483-6485

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Amplification of Conformational Effects via tert-Butyl Groups: Hexa-tert-butyl Decacyclene on Cu(100) at Room Temperature2013

    • Author(s)
      G. Pawin, A. Z. Stieg, C. Skibo, M. Grisolia, R. R. Schilittler, V. Langlais, Y. Tateyama, C. Joachim, and J. K. Gimzewski
    • Journal Title

      Langmuir

      Volume: 29 Issue: 24 Pages: 7309-7317

    • DOI

      10.1021/la304634n

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electronic structure of acetonitrile adsorbed on the anatase TiO2 (101) surface2013

    • Author(s)
      M. Sumita
    • Journal Title

      Chem. Phys. Lett.

      Volume: 556 Pages: 225-229

    • DOI

      10.1016/j.cplett.2012.11.060

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Redox Reaction Mechanisms with Non-triiodide Mediators in Dye-Sensitized Solar Cells by Redox Potential Calculations2012

    • Author(s)
      R. Jono, M. Sumita, Y. Tateyama, K. Yamashita
    • Journal Title

      J. Phys. Chem. Lett

      Volume: 3 Issue: 23 Pages: 3581-3584

    • DOI

      10.1021/jz301589a

    • Related Report
      2013 Final Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio investigation of defect formation at ZrO2-CeO2 interfaces2012

    • Author(s)
      M. Fronzi, S. Cereda, Y. Tateyama, A. De Vita, E. Traversa
    • Journal Title

      Phys. Rev

      Volume: B86 Issue: 8 Pages: 85407-85407

    • DOI

      10.1103/physrevb.86.085407

    • Related Report
      2013 Final Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Protonated Carboxyl Anchor for Stable Adsorption of Ru N749 Dye (Black Dye) on a TiO 2 Anatase (101) Surface2012

    • Author(s)
      K. Sodeyama, M. Sumita, C. O'Rourke, U. Terranova, A. Islam, L. Han, D. R. Bowler, and Y. Tateyama
    • Journal Title

      J. Phys. Chem. Lett

      Volume: 3 Pages: 472-477

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] 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2012

    • Author(s)
      館山佳尚
    • Journal Title

      表面科学

      Volume: 33 Pages: 345-345

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Water contamination effect on liquid acetonitrile / TiO2 anatase (101) interface for durable dye-sensitized solar cell2011

    • Author(s)
      M. Sumita, K. Sodeyama, L. Han, and Y. Tateyama
    • Journal Title

      J. Phys. Chem

      Volume: C115 Pages: 19849-19855

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Presentation] 京で行う充電池材料開発~スマホから電気自動車まで~2014

    • Author(s)
      館山佳尚
    • Organizer
      スーパーコンピュータ「京」を知る集い in 熊本
    • Place of Presentation
      熊本テルサ
    • Year and Date
      2014-02-15
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] Theoretical study on structures and electronic states of boron-doped diamond (BDD) electrode/water interfaces2014

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      International Symposium on Diamond Electrochemistry
    • Place of Presentation
      Keio University Japan
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] Novel mechanism of reductive decomposition of electrolyte in LIB : A DFT free energy analysis on K(京) computer2014

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      MANA International Symposium 2014
    • Place of Presentation
      MANA International Symposium 2014
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] Additive effect on reductive decomposition and binding of carbonate-based electrolyte in Lithium ion battery : A DFT free energy analysis2014

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      TNT Japan 2014
    • Place of Presentation
      Tokyo Big Sight, Japan
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] 酸化物ー溶液界面の酸化還元反応の理論解析2014

    • Author(s)
      館山佳尚
    • Organizer
      日本物理学会第69回年次大会・領域7・9合同シンポジウム
    • Place of Presentation
      東海大学
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] Theoretical study on structures and electronic states of boron-doped diamond (BDD) electrode/water interfaces2014

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      International Symposium on Diamond Electrochemistry
    • Place of Presentation
      Keio University, Yokohama, Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Novel mechanism of reductive decomposition of electrolyte in LIB: A DFT free energy analysis on K(京) computer2014

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      MANA International Symposium 2014
    • Place of Presentation
      Epochal Tsukuba, Tsukuba, Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Additive effect on reductive decomposition and binding of carbonate-based electrolyte in Lithium ion battery: A DFT free energy analysis2014

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      TNT Japan 2014
    • Place of Presentation
      Tokyo Big Sight, Koto-ku, Tokyo, Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 酸化物ー溶液界面の酸化還元反応の理論解析2014

    • Author(s)
      館山佳尚
    • Organizer
      日本物理学会第69回年次大会・領域7・9合同シンポジウム
    • Place of Presentation
      東海大学、神奈川県
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 京で行う充電池材料開発~スマホから電気自動車まで~2014

    • Author(s)
      館山佳尚
    • Organizer
      第2回TUT-CMSI見える化シンポジウム
    • Place of Presentation
      秋葉原UDX、千代田区、東京都
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 京で行う充電池材料開発~スマホから電気自動車まで~2014

    • Author(s)
      館山佳尚
    • Organizer
      スーパーコンピュータ「京」を知る集い in 熊本
    • Place of Presentation
      熊本テルサ、熊本市、熊本県
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Additive effect on initial stage of solid electrolyte interphase (SEI) formation in lithium ion baattery2014

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      the 248th ACS National Meeting
    • Place of Presentation
      San Francisco, CA, USA
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] DFT-MD Analysis of Redox Reaction at Sollid-Electrolyte Interface in Battery and Solar Cell2014

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      One Day Workshop on Chemical Reactions at Surfaces and Interface
    • Place of Presentation
      Osaka Univ. Suita, Osaka, Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery2014

    • Author(s)
      館山佳尚、 後瀉敬介、袖山慶太郎、奥野幸洋
    • Organizer
      元素戦略プロジェクト<研究拠点形成型 >・大型研究施設(CMSI・SPring-8・J-PARC・KEK)連携シンポジウム201
    • Place of Presentation
      柏キャンパス、東京大学、柏市、千葉県
    • Related Report
      2013 Annual Research Report
  • [Presentation] 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2013

    • Author(s)
      館山佳尚
    • Organizer
      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回講演会
    • Place of Presentation
      東京理科大学
    • Year and Date
      2013-12-18
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] 「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2013

    • Author(s)
      館山佳尚
    • Organizer
      第7回CMSI産官学連続研究会
    • Place of Presentation
      秋葉原ダイビル
    • Year and Date
      2013-11-21
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] DFT-MD Studies on Redox Reactions on Solid-Solution Interfaces in Battery and Solar Cell2013

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      5th JCS International Symposium on Theoretical Chemistry
    • Place of Presentation
      Todai-ji Culture Center, Nara, Japan
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] DFT-MD Analysis of Redox Reaction at Solid-Electrolyte Interface in Battery and Solar Cell2013

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      The 16th Asian Workshop on First-Principles Electronic Structure Calculations (Asian-16)
    • Place of Presentation
      Jiuhua Resort & Convention Center VIP building, Beijing, China
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] DFT-MD Analysis of Redox Reactions at TiO2/Solution Interfaces in Photocatalysis and Dye Sensitized Solar Cell2013

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      German-Japanese International Workshop,"structure and control of interfaces"
    • Place of Presentation
      Magnus House (DPG), Berlin, Germany
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] DFT-MD Analysis of Redox Reaction at Sollid-Electrolyte Interface in Battery and Solar Cell2013

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      The 16th Asian Workshop on First-Principles Electronic Structure Calculations (Asian-16)
    • Place of Presentation
      Jiuhua Resort & Convention Center VIP building, Beijing, China
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 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2013

    • Author(s)
      館山佳尚
    • Organizer
      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回講演会
    • Place of Presentation
      東京理科大学神楽坂キャンパス、新宿区、東京都
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 「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2013

    • Author(s)
      館山佳尚
    • Organizer
      第7回CMSI産官学連続研究会
    • Place of Presentation
      秋葉原ダイビル、千代田区、東京都
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] DFT-MD Analysis of Redox Reactions at TiO2/Solution Interfaces in Photocatalysis and Dye-Sensitezed Solar Cell2013

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      The 1st Hayashi Conference
    • Place of Presentation
      Hayama, Kanagawa, Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] エネルギー問題に対する計算物質科学2013

    • Author(s)
      館山佳尚
    • Organizer
      CMSI夏の学校2013
    • Place of Presentation
      蔵王温泉、山形市、山形県
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery2013

    • Author(s)
      Y. Tateyama, K. Ushirogata, K. Sodeyama, Y. Okuno
    • Organizer
      CPMD2013
    • Place of Presentation
      Leipzig, Germany
    • Related Report
      2013 Annual Research Report
  • [Presentation] Redox Reacton Mechanisms at TiO-water interfaces: A DFT Molecular Dynamics Study2013

    • Author(s)
      Y. Tateyama, K. Aikawa, M. Sumita
    • Organizer
      The 64th annual meeting of the ISE
    • Place of Presentation
      Queretaro, Mexico
    • Related Report
      2013 Annual Research Report
  • [Presentation] 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2013

    • Author(s)
      館山佳尚、 Z. Futera, 渡辺剛志、栄長泰明
    • Organizer
      第112回触媒討論会
    • Place of Presentation
      秋田大学、秋田市、秋田県
    • Related Report
      2013 Annual Research Report
  • [Presentation] 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2013

    • Author(s)
      館山佳尚、後瀉敬介、袖山慶太郎、奥野幸洋
    • Organizer
      分子科学討論会2013
    • Place of Presentation
      京都テルサ、京都市
    • Related Report
      2013 Annual Research Report
  • [Presentation] DFT-MD Studies on Redox Reactions on Solid-Solution Interfaces in Battery and Solar Cell2013

    • Author(s)
      Y. Tateyama, K. Sodeyama, K. Ushirogata, Y. Okuno
    • Organizer
      5th JCS International Symposium on Theoretical Chemistry
    • Place of Presentation
      Nara, Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] DFT studies on adsorption and excitation of TiO2/Ru dye/CH3CN interfaces2013

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      International Conference on Dye-Sensitized Solar Cell
    • Place of Presentation
      NIMS, Tsukuba, Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 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2013

    • Author(s)
      館山佳尚
    • Organizer
      第20回記念シンポジウム、光触媒 反応の最近の展
    • Place of Presentation
      駒場IIキャンパス、東京大学、目黒区、東京都
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] DFT-MD Analysis of Redox Reactions at TiO2/Solution Interfaces in Photocatalysis and Dye-Sensitized Solar Cell2013

    • Author(s)
      Y. Tateyama
    • Organizer
      German-Japanese International Workshop "Structure and Control of Interfaces"
    • Place of Presentation
      Magnus-Haus Berlin, Germany
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 熱力学サイクル法を用いたDFT-PCM酸化還元電位計算:色素増感太陽電池系の酸化還元反応への応用2013

    • Author(s)
      館山佳尚
    • Organizer
      日本物理学会第68回年次大会
    • Place of Presentation
      広島大学
    • Related Report
      2012 Annual Research Report
  • [Presentation] DFT approaches to semiconductor/oxide-solution interfaces for catalysts and solar cells2012

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      MASP 2012
    • Place of Presentation
      ISSP, The University of Tokyo, Japan
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] 固液界面の酸化還元過程に関する第一原理計算解析2012

    • Author(s)
      館山佳尚
    • Organizer
      表面科学学術講演会
    • Place of Presentation
      東北大学片平キャンパス
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] 第一原理計算による TiO2/H2O界面の原子スケール解析2012

    • Author(s)
      館山佳尚
    • Organizer
      第110回触媒討論会
    • Place of Presentation
      九州大学伊都キャンパス
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] TiO2/水界面の電子・正孔状態に関する第一原理計算解析2012

    • Author(s)
      館山佳尚
    • Organizer
      ISSP ワークショップ「表面・界面における輸送と変換」
    • Place of Presentation
      東京大学物性研究所
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] 第一原理計算によるTiO2/H2O界面の原子スケール解析2012

    • Author(s)
      館山佳尚
    • Organizer
      第12回光触媒研究討論会
    • Place of Presentation
      東京大学先端科学技術研究センター
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 固液界面の酸化還元過程に関する第一原理計算解析2012

    • Author(s)
      館山佳尚
    • Organizer
      表面科学学術講演会
    • Place of Presentation
      東北大学
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] TiO2/水界面の電子・正孔状態に関する第一原理計算解析2012

    • Author(s)
      館山佳尚
    • Organizer
      ISSPワークショップ表面・界面における輸送と変換
    • Place of Presentation
      東京大学物性研究所
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 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2012

    • Author(s)
      館山佳尚
    • Organizer
      日本物理学会秋季大会
    • Place of Presentation
      横浜国立大学
    • Related Report
      2012 Annual Research Report
  • [Presentation] 第一原理計算によるTiO2/H2O界面の原子スケール解析2012

    • Author(s)
      館山佳尚
    • Organizer
      第110回触媒討論会
    • Place of Presentation
      九州大学
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] DFT approaches to semiconductor/oxide-solution interfaces2012

    • Author(s)
      Y. Tateyama
    • Organizer
      MASP2012
    • Place of Presentation
      ISSP, The University of Tokyo
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] TiO_2/溶液界面の界面構造・電子状態2011

    • Author(s)
      館山佳尚
    • Organizer
      光触媒・色素増感太陽電池の微視的機構解明に向けて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連続研究会 : 燃料電池 No・5
    • Place of Presentation
      兵庫県立大学ポートアイランドキャンパス
    • Year and Date
      2011-12-27
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] Equilibrium Structures and Electronic States of TiO_2/Solution Interfaces for Dye-Sensitized Solar Cell and Photocatalysis : DFT-MD Sampling Analysis2011

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      第21回日本 MRS 学術シンポジウム
    • Place of Presentation
      横浜市情報文化センター
    • Year and Date
      2011-12-21
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] 固液界面反応に向けた第一原理計算解析2011

    • Author(s)
      館山佳尚
    • Organizer
      色素増感太陽電池を中心に東京大学物性研究所短期研究会「エネルギー変換の物性科学」
    • Place of Presentation
      東京大学物性研究所
    • Year and Date
      2011-11-15
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] 固液界面反応に向けた第一原理MD解析:色素増感太陽電池を中心に2011

    • Author(s)
      館山佳尚
    • Organizer
      東京大学物性研究所短気研究会「エネルギー変換の物性科学」
    • Place of Presentation
      東京大学物性研究所(千葉県柏市)(招待講演)
    • Year and Date
      2011-11-15
    • Related Report
      2011 Annual Research Report
  • [Presentation] First-Principles Study on Semiconductor Electrode/Liquid Interfaces for Photocatalysis and Dye-Sensitised Solar Cell2011

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centre, Japan
    • Related Report
      2013 Final Research Report
    • Invited
  • [Remarks]

    • URL

      http://www.nims.go.jp/group/nscs/

    • Related Report
      2013 Final Research Report
  • [Remarks] NIMS WPI-MANA Nano-System Computational Science G

    • URL

      http://www.nims.go.jp/group/nscs/

    • Related Report
      2013 Annual Research Report
  • [Remarks] NIMS WPI-MANA ナノシステム計算科学グループ

    • URL

      http://www.nims.go.jp/group/nscs/index-j.html

    • Related Report
      2013 Annual Research Report
  • [Remarks] NIMS MANA Nano System Computational Science Group

    • URL

      http://www.nims.go.jp/group/nscs/

    • Related Report
      2012 Annual Research Report

URL: 

Published: 2011-04-06   Modified: 2020-05-15  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi