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Yamashita Koichi  山下 晃一

… Alternative Names

YAMASHITA Koichi  山下 晃一

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Researcher Number 40175659
Other IDs
  • ORCIDhttps://orcid.org/0000-0002-6226-3194
External Links
Affiliation (Current) 2025: 横浜市立大学, 生命ナノシステム科学研究科(八景キャンパス), 特任教授
Affiliation (based on the past Project Information) *help 2024: 横浜市立大学, 生命ナノシステム科学研究科(八景キャンパス), 特任教授
2019 – 2021: 京都大学, 実験と理論計算科学のインタープレイによる触媒・電池の元素戦略研究拠点ユニット, 特任教授
2018: 東京大学, 大学院工学系研究科(工学部), 特任研究員
2015 – 2017: 東京大学, 大学院工学系研究科(工学部), 教授
2011 – 2014: 東京大学, 工学(系)研究科(研究院), 教授 … More
1996 – 2010: 東京大学, 大学院・工学系研究科, 教授
2006: 東京大学, 大学院工学系研究科, 教授
2004: 東京大学, 工学系研究科, 教授
2003: 東京大学, 大学院/工学系研究科, 教授
2003: 東京大学, 大学院・工学研究科, 教授
1999: 東京大学, 大学院・工学系研究, 教授
1997: 東京大学, 工学系研究科, 教授
1996: University of Tokyo, Faculty of Engineering, Professor, 工学部, 教授
1995 – 1996: 東京大学, 工学系研究科, 助教授
1995: The University of Tokyo, Department of Applied Chemistry, Associate Professor, 大学院・工学系研究科, 助教授
1994 – 1995: 東京大学, 工学部, 助教授
1993: 財団法人基礎化学研究所, 主任研究員
1991 – 1993: 基礎化学研究所, 主任研究員
1990: 分子科学研究所, 助手 Less
Review Section/Research Field
Principal Investigator
Science and Engineering / Physical chemistry / Physical chemistry / Basic Section 32010:Fundamental physical chemistry-related
Except Principal Investigator
Physical chemistry / Physical chemistry / Complex systems / Science and Engineering / 構造化学 / 工業物理化学
Keywords
Principal Investigator
密度汎関数法 / 第一原理計算 / 波束ダイナミックス / 量子制御 / ポテンシャル面 / 水分解光触媒 / 非平衡グリーン関数法 / 表面吸着分子 / 量子ダイナミクス / 光触媒反応 … More / 量子波束法 / チャープパルス / パルスレーザー / 光エネルギー変換 / NO / DIET / quantum rate constant / flux correlation function / 光誘起脱離 / 緩和過程 / 量子力学的速度定数 / レーザー制御 / 光脱離過程 / エキシトン・ダイナミクス / ペロブスカイト太陽電池 / 有機薄膜太陽電池 / 色素増感型太陽電池 / バンドギャップ / バンド計算 / GW法 / 酸化チタン / 量子化学計算 / CASSCF計算 / 吸着水分子 / クラスターモデル / 極低温凝縮系 / 量子クラスター / コヒーレンス / 光解離反応 / 量子波束 / 光解離ダイナミックス / ポーラロン伝導 / 光誘起キャリア / モルフォロジー / 電荷再結合 / 光電変換効率 / 光触媒反応活性 / 密度汎関数多体摂動論 / アニオン原子配列 / キャリア緩和時間 / 水分解光触媒反応 / バンド内熱緩和 / ペロブスカイト型酸窒化物 / ナノ材料 / 太陽光発電 / 再生可能エネルギー / 光物性 / 表面・界面物性 / キャリア有効質量 / キャリア拡散 / バンド構造 / 組成依存性 / バンド端位置 / 可視光応答型の水分解光触媒 / ナノ界面キャリア輸送 / Photoinduced desorption probability / Quntum Chemical calculation / Molecular electronics / Nonequilibrium Green's function / Molecular conductance / Adsorbed molecule / Quantum Dynamics / Photoinduced suface process / 光誘起脱離反応確率 / 分子エレクトロニクス / 分子コンダクタンス / 光誘起表面超高速過程 / wavepacket dynamics / cluster model / density matrix / energy dissipation Process / vibrational excitation / Pt(111) system / Photo-induced Dsorption / 金属表面反応 / 密度行列法 / 超高速反応 / 振動緩和 / 光誘起脱離反応 / 電子遷移誘起脱離 / 波束ダイナミクス / 密度行列 / エネルギー散逸過程 / 振動励起 / Pt(111)系 / time-development / reaction rate / diffusion process / reaction channel / dividing surface / potential surface / オゾン分解過程 / 反応速度素過程 / 量子速度過程 / 大気光反応 / オゾン分解反応 / 経路積分法 / 量子非断熱 / 量子トンネル / 時間発展 / 反応速度 / 拡散過程 / チャネル / 分割面 / 流束自己相関関数 / quantum dynamics / photoinduced-adsorption dynamics / chirped coherent Raman / quantum control / laser control / chirped pulses / 時間依存シュレシンガー方程式 / 誘導放射 / 自然放出 / レーザー冷却 / 光会合反応 / Si酸化表面 / ダイナミクス / 電子励起状態 / 波束計算 / 状態分布制御 / 流束相関関数 / 流速交差相関関数 / 光誘起脱離ダイナミクス / 位相変調コヒーレントラマン / Photodetachment Process / Resonance Scattering States / Auto Correlation Function / Wave Packet Dynamics / Transition State Spectroscopy / Caotic Vibrational Spectra / Quasi-bound Vibrationally States / Quantum Wave Packet / 非断熱遷移 / 準安定共鳴状態 / 時間発展作用子 / 高振動励起状態 / レーザー誘起モード選択反応 / 共鳴散乱状態 / 自己相関関数 / 遷移状態分光 / カオス的振動スペクトル / 準安定高振動励起状態 / 光誘起過程 / 光触媒活性 / Bethe-Salpeter方程式 / 内部転換 / 電子注入過程 / 界面錯体型の電荷移動遷移 / 量子Master方程式 / 励起エネルギー移動 / 電子移動ダイナミクス / キャリア寿命 / 電子ーフォノン相互作用 / バンド端エネルギー / 多体摂動論 / エキシトン / 酸化チタン表面 / 緩和過程ダイナミクス / 反応量子ダイナミクス / 局所励起ダイナミクス / 表面電荷密度波 / Kohn異常 / 電子格子相互作用 / 単一分子電気伝導 / 溶媒効果 / アンカー効果 / DFT計算 / アナターゼ型酸化チタン表面 / 分子論的描像 / 電子移動機構 / 化学反応 / 電子輸送 / 固体界面 / PbTe量子ドット / 二励起子状態 / 励起子生成 / デコヒーレンス時間 / 第一原理分子動力学計算 / オージュエ冷却 / 半導体太陽電池 / PbSe量子ドット / 不均一触媒 / マルチスケールシミュレーション / 計算化学 / 理論化学 / 窒素ドープ / 不純物準位 / 酸素欠陥 / 炭素ドープ / 可視光応答 / 化学吸着エネルギー / グリーン関数法 / 光励起表面反応 / 反応機構 / OH終端 / Al_2O_3 / 吸着反応 / プロセス設計 / シリコン基盤 / 原子層CVD / 界面欠陥 / 界面構造 / 分子動力原法 / 高誘電率材料 / ZrO_2 / トンネルリーク電流 / ゲート酸化膜材料 / 吸着構造 / 外部電場 / プロトン化水分子 / プロトン移動反応 / Pt電極表面 / 電場効果 / MRCI計算 / トンネル効果 / ab initio計算 / cis-trans先異性化 / 励起三重項アセチレン / パウリ反発 / 単結晶電極 / 吸着イオン / 電極表面 / Pt表面 / モンテ・カルロ経路積分法 / スノ-ボール / 量子反応場 / ヘリウムクラスター / トンネル反応 / トンネル時間 / トンネル確率 / 反応座標モデル / 経路積分モンテカルロ法 / 多自由度トンネル / レーザーパルス / 化学反応ダイナミックス / 反応制御 / ファンデルワールス錯体 / OCS分子 … More
Except Principal Investigator
密度汎関数法 / 分子軌道法 / 反応動力学 / molecular orbital method / ab initio method / ab initio法 / 非断熱遷移 / 理論化学 / 非経験的分子軌道法 / 化学反応理論 / 電子状態理論 / 分子物理化学 / 反応制御 / 分子設計 / Ab initio分子軌道法 / 励起状態 / 回転定数 / 化学反応 / 分子構造 / イオン分子反応 / ab initio分子軌道法 / 星間分子 / 光物性 / X線 / エネルギー効率化 / 光機能材料 / 光合成 / 自由電子レーザー / 量子ビーム / 可視化 / 再生可能エネルギー / カーボンニュートラル / X線自由電子レーザー / 超高速X線分光 / 動的構造解析 / 光触媒反応 / 時間分解XAFS / その場観察 / 構造解析 / 放射光 / XFEL / XAFS / 分子動画 / 光触媒 / 人工光合成 / Reaction control / Molecular design / Reaction dynamics / Electronic structure theory / Theoretical Chemistry / Molecular Physical Chemistry / potential energy surface / dynamic reaction path / density functional theory / wave-packet method / multireference perturbation method / time-dependency / 多参照摂動論 / 時間依存アプローチ / ポテンシャルエネルギー曲面 / 動的反応経路 / 波束法 / 多配置摂動法 / 時間依存 / Density Functional Theory / MRMP method / parallel argorithm / 分子積分 / MRMP法 / 並列化アルゴリズム / ab inito法 / Path-Integral Method / Dissipative Processes / Non-equilibrium Stationary State / Non-integrable Dynamical System / Diffusion Processes / Quantum Chaos / Photo dissociative Reaction / Non-adiabatic Transition / Wave Packet Dynamics / 波束ダイナミックス / 非可積分学系 / 散逸過程 / 非平衡定常状態 / 非可積分力学系 / 拡散過程 / 量子カオス / 光解離反応 / 波束ダイナミクス / hyperspherical coordinates / highly excited vibr. / vibvonic interaction / laser in duced dynamics / large ampl.motion / superexcited states / reaction dynamics / nonadiab.trans. / 高振動励起状態 / 波束動力学 / レーザー憂起動力学 / 超球座標法 / 高励起振動状態 / 振電相互作用 / レーザー誘起動力学 / 大振幅振動 / 超励起状態 / Theoretical chemistry / Ab initio molecular orbital method / Hydroxylation / oxo complex / Transition state spectroscopy / Resonance scattering states / Discrete variable representation / Complex coordinate method / ヒドロキシル化 / オキソ錯体 / 遷移状態分光 / 共鳴散乱状態 / DVR法 / 複素回転座標法 / Polymers / Transition Metal Complexes / Solvent Effect / Reaction Dynamics / Transition Structures / Potential Surfaces / MO Theory / Theory of Reactions / 化学反応性理論 / 励起分子の電子構造 / 遷移金属錯体触媒 / 軌道相互作用理論 / 反応の遷移状態 / 反応設計 / 電子構造理論 / イオンチャネル / ファンデルワ-ルス錯体 / 遷移金属錯体 / 軌道相互作用 / 電子構造論 / 触媒作用 / 素反応過程 / 高分子 / 遷移金属化合物 / 溶媒効果 / 遷移状態構造 / ポテンシャル面 / 分子動力学計算 / ポストハートリーフォック法 / 密度汎関数理論 / 柔軟分子系 / 溶媒和理論 / 統計理論 / 分子冷却 / 分子捕捉 / 化学反応ダイナミクス / ボーズ凝縮 / 低温分子 / 吸着子 / 電子移動 / Anderson-Newnsハミルトニアン / グラファイト電極 / 外部電場 / 第一原理計算 / ダイヤモンド電極 / 特定領域研究 / 光励起 / 表面反応 / NO分解 / MTGプロセス / ゼオライト触媒 / プロトン交換反応 / 水分子吸着反応 / H型ゼオライト / クラスター近似 / メタン分子光解離反応 / 白金表面反応 / 触媒設計 / 分子動力学プログラム / ゼオライト / 脱水素反応機構 / シクロヘキサン / 密度汎関数法(DFT) / Pt表面反応 / クラスター反応 / クラスター構造 / クラスター分光 / 分子クラスター / 理論計算 / リドベルグ状態 / 位相空間統計理論 / 放射会合反応 / 解離性再結合反応:HCNH^++e^- / FeCO / 量子化学 / 電子状態 / 量子化学計算 / 反応素過程 Less
  • Research Projects

    (40 results)
  • Research Products

    (158 results)
  • Co-Researchers

    (70 People)
  •  Molecular Theory of Polaron Conduction of Photo-Induced Carriers in Photo Energy ConversionPrincipal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      2024 – 2026
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Review Section
      Basic Section 32010:Fundamental physical chemistry-related
    • Research Institution
      Yokohama City University
  •  Experimental and theoretical analysis of the dynamic function of molecular and semiconductor-based photocatalysts

    • Principal Investigator
      Nozawa Shunsuke
    • Project Period (FY)
      2017 – 2021
    • Research Category
      Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
    • Review Section
      Complex systems
    • Research Institution
      High Energy Accelerator Research Organization
  •  Carrier transport and Photoenergy conversion at nano-interfacesPrincipal Investigator

    • Principal Investigator
      Yamashita Koichi
    • Project Period (FY)
      2015 – 2017
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      The University of Tokyo
  •  Theoretical and Computational Studies on Chemical Reactions at Surfaces/InterfacesPrincipal Investigator

    • Principal Investigator
      YAMASHITA Koichi
    • Project Period (FY)
      2009 – 2014
    • Research Category
      Grant-in-Aid for Scientific Research (A)
    • Research Field
      Physical chemistry
    • Research Institution
      The University of Tokyo
  •  表面触媒反応における非断熱過程の第一原理計算Principal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      2007
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      The University of Tokyo
  •  色素増感太陽電池における電子移動機構の分子理論Principal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      2007
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      The University of Tokyo
  •  Quantum Chemical Dynamics and Electron Transport at InterfacesPrincipal Investigator

    • Principal Investigator
      YAMASHITA Koichi
    • Project Period (FY)
      2007 – 2008
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      The University of Tokyo
  •  電子状態理論と統計理論の融合による柔らかい分子系の理論化学

    • Principal Investigator
      榊 茂好
    • Project Period (FY)
      2004
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Physical chemistry
    • Research Institution
      Kyoto University
  •  Quantum Dynamics and Control of Surface Ultra-fast ProcessesPrincipal Investigator

    • Principal Investigator
      YAMASHITA Koichi
    • Project Period (FY)
      2004 – 2006
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      The University of Tokyo
  •  光誘起表面化学反応の理論的研究Principal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      2003 – 2004
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      The University of Tokyo
  •  低温分子の生成と捕捉およびそのダイナミクス

    • Principal Investigator
      遠藤 泰樹
    • Project Period (FY)
      2003
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Physical chemistry
    • Research Institution
      The University of Tokyo
  •  量子化学計算によるAl_2O_3原子層CVDのプロセス設計Principal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      2002 – 2003
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      The University of Tokyo
  •  光誘起表面化学反応の理論的研究Principal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      2002
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      The University of Tokyo
  •  Wavepacket dynamics of ultrafast reactions with relaxationPrincipal Investigator

    • Principal Investigator
      YAMASHITA Koichi
    • Project Period (FY)
      2002 – 2003
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      The University of Tokyo
  •  電極表面での吸着構造と電子移動に関する理論的研究

    • Principal Investigator
      中島 徹
    • Project Period (FY)
      1999
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas (A)
    • Research Institution
      The University of Tokyo
  •  Wavepacket Dynamics of Ultrafast Chemical ProcessesPrincipal Investigator

    • Principal Investigator
      YAMASHITA Koichi
    • Project Period (FY)
      1999 – 2001
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas (A)
    • Review Section
      Science and Engineering
    • Research Institution
      The University of Tokyo
  •  Joint Theoretical Study on Quantum Rate ProcessesPrincipal Investigator

    • Principal Investigator
      YAMASHITA Koichi
    • Project Period (FY)
      1999 – 2000
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      The University of Tokyo
  •  多自由度トンネル反応の素過程と波束ダイナミックスPrincipal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      1998
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas (A)
    • Research Institution
      The University of Tokyo
  •  電極表面での吸着構造と電子移動に関する理論的研究Principal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      1998
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas (A)
    • Research Institution
      The University of Tokyo
  •  Molecular Physical Chemistry for Molecular Design and Reaction Control

    • Principal Investigator
      HIRAO Kimihiko
    • Project Period (FY)
      1998 – 2001
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas (A)
    • Review Section
      Science and Engineering
    • Research Institution
      The University of Tokyo
  •  固体表面での吸着反応に関する理論的研究

    • Principal Investigator
      平尾 公彦
    • Project Period (FY)
      1997
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      The University of Tokyo
  •  多自由度トンネル反応の素過程と波束ダイナミックスPrincipal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      1997
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      The University of Tokyo
  •  電極表面での吸着構造と電子移動に関する理論的研究Principal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      1997
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      The University of Tokyo
  •  物質設計と反応制御の分子物理化学

    • Principal Investigator
      平尾 公彦
    • Project Period (FY)
      1997
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      工業物理化学
    • Research Institution
      The University of Tokyo
  •  光解離反応のポテンシャル面と波束ダイナミックスPrincipal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      1996
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      The University of Tokyo
  •  Pt表面でのNO吸着特性と直接分解反応に関する理論的研究

    • Principal Investigator
      平尾 公彦
    • Project Period (FY)
      1996
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      The University of Tokyo
  •  多自由度トンネル反応の素過程と波束ダイナミックスPrincipal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      1996
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      The University of Tokyo
  •  Time-dependent Approach in Theoretical Chemistry

    • Principal Investigator
      HIRAO Kimihiko
    • Project Period (FY)
      1996 – 1997
    • Research Category
      Grant-in-Aid for international Scientific Research
    • Research Field
      Physical chemistry
    • Research Institution
      The University of Tokyo
  •  光解離反応のポテンシャル面と波束ダイナミックスPrincipal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      1995
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      The University of Tokyo
  •  分子クラスターの反応動力学

    • Principal Investigator
      三上 直彦
    • Project Period (FY)
      1995 – 1997
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Tohoku University
  •  Pt表面でのNO吸着特性と直接分解反応に関する理論的研究

    • Principal Investigator
      HIRAO Kimihiko
    • Project Period (FY)
      1995
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      The University of Tokyo
  •  Development of parallel ab initio molecular orbital program package

    • Principal Investigator
      HIRAO Kimihiko
    • Project Period (FY)
      1995 – 1997
    • Research Category
      Grant-in-Aid for Scientific Research (A)
    • Research Field
      Physical chemistry
    • Research Institution
      The University of Tokyo
  •  量子化学計算による星間分子の構造と化学反応の理論的予測

    • Principal Investigator
      平野 恒夫
    • Project Period (FY)
      1994
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Ochanomizu University
  •  光解離反応のポテンシャル面と波束ダイナミックスPrincipal Investigator

    • Principal Investigator
      山下 晃一
    • Project Period (FY)
      1994
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      The University of Tokyo
  •  Joint Study on Quantum Theory of Chemical Reactions

    • Principal Investigator
      FUKUI Kenichi
    • Project Period (FY)
      1993 – 1995
    • Research Category
      Grant-in-Aid for international Scientific Research
    • Research Institution
      Institute for Fundamental Chemistry
  •  A Quantum Wave Packet Study on Quasi-bound Highly Vibratinally Excited StatesPrincipal Investigator

    • Principal Investigator
      YAMASHITA Koichi
    • Project Period (FY)
      1993 – 1995
    • Research Category
      Grant-in-Aid for General Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      The University of Tokyo
      Institute Fundamental Chemistry
  •  Theoretical Study on Chemical Reaction Transition State

    • Principal Investigator
      MOROKUMA Keiji
    • Project Period (FY)
      1992
    • Research Category
      Grant-in-Aid for Overseas Scientific Survey.
    • Research Institution
      Okazaki National Research Institutes
  •  Dynamics Theory of Chemical Reaction

    • Principal Investigator
      NAKAMURA Hiroki
    • Project Period (FY)
      1992 – 1995
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Okazaki National Research Institutes
  •  量子化学計算による星間分子の構造と化学反応の理論的予測

    • Principal Investigator
      平野 恒夫
    • Project Period (FY)
      1991
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Ochanomizu University
  •  Molecular Theory of Electronic Structure Design and Control of Reactions and Its Application

    • Principal Investigator
      FUJIMOTO Hiroshi
    • Project Period (FY)
      1990 – 1992
    • Research Category
      Grant-in-Aid for Co-operative Research (A)
    • Research Field
      構造化学
    • Research Institution
      KYOTO UNIVERSITY

All 2021 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 Other

All Journal Article Presentation

  • [Journal Article] First-principles study on visible light absorption of defected SrNbO32019

    • Author(s)
      Kaneko Masanori、Mishima Kenji、Yamashita Koichi
    • Journal Title

      Journal of Photochemistry and Photobiology A: Chemistry

      Volume: 375 Pages: 175-180

    • DOI

      10.1016/j.jphotochem.2019.02.018

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06438
  • [Journal Article] Regression model for stabilization energies associated with anion ordering in perovskite-type oxynitrides2019

    • Author(s)
      Kaneko Masanori、Fujii Mikiya、Hisatomi Takashi、Yamashita Koichi、Domen Kazunari
    • Journal Title

      Journal of Energy Chemistry

      Volume: 36 Pages: 7-14

    • DOI

      10.1016/j.jechem.2019.01.012

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06438, KAKENHI-PROJECT-16H02417, KAKENHI-PROJECT-15H05494
  • [Journal Article] Nitrogen/fluorine-codoped rutile titania as a stable oxygen-evolution photocatalyst for solar-driven Z-scheme water splitting2018

    • Author(s)
      Miyoshi Akinobu、Vequizo Junie Jhon?M.、Nishioka Shunta、Kato Yuma、Yamamoto Muneaki、Yamashita Shunsuke、Yokoi Toshiyuki、Iwase Akihide、Nozawa Shunsuke、Yamakata Akira、Yoshida Tomoko、Kimoto Koji、Kudo Akihiko、Maeda Kazuhiko
    • Journal Title

      Sustainable Energy & Fuels

      Volume: 2 Issue: 9 Pages: 2025-2035

    • DOI

      10.1039/c8se00191j

    • Peer Reviewed
    • Data Source
      KAKENHI-ORGANIZER-16H06438, KAKENHI-PLANNED-16H06440, KAKENHI-PLANNED-16H06441, KAKENHI-PLANNED-17H06438, KAKENHI-PLANNED-17H06440, KAKENHI-PROJECT-16H04188, KAKENHI-PUBLICLY-16H00852, KAKENHI-PUBLICLY-17H05491
  • [Journal Article] Role of Quantum-Confinement in Anatase Nanosheets2017

    • Author(s)
      Varsano Daniele、Giorgi Giacomo、Yamashita Koichi、Palummo Maurizia
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 8 Issue: 16 Pages: 3867-3873

    • DOI

      10.1021/acs.jpclett.7b01717

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Journal Article] Development of a Classical Interatomic Potential for MAPbBr32017

    • Author(s)
      Tomoyuki Hata, Giacomo Giorgi, Koichi Yamashita, Claudia Caddeo, Alessandro Mattoni
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 121 Issue: 7 Pages: 3724-3733

    • DOI

      10.1021/acs.jpcc.6b11298

    • Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-14J10561, KAKENHI-PROJECT-15H03764
  • [Journal Article] MgTaO2N Photocatalysts: Perovskite vs. Ilmenite Structure. A Theoretical Investigation2017

    • Author(s)
      A. Kubo, G. Giorgi, K. Yamashita
    • Journal Title

      Chemistry of Materials

      Volume: 29 Issue: 50 Pages: 539-545

    • DOI

      10.1021/acs.jpcc.7b08874

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-17H06438
  • [Journal Article] Charge Carrier Trapping at Surface Defects of Perovskite Solar Cell Absorbers: A First-Principles Study2017

    • Author(s)
      Uratani Hiroki、Yamashita Koichi
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 8 Issue: 4 Pages: 742-746

    • DOI

      10.1021/acs.jpclett.7b00055

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Journal Article] Defects in crystalline PVDF: a density functional theory-density functional tight binding study2017

    • Author(s)
      Arabnejad Saeid、Yamashita Koichi、Manzhos Sergei
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 19 Issue: 11 Pages: 7560-7567

    • DOI

      10.1039/c7cp00510e

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Journal Article] Anion Ordering in CaTaO2N: Structural Impact on the Photocatalytic Activity. Insights from First-Principles2017

    • Author(s)
      Kubo Ayako、Giorgi Giacomo、Yamashita Koichi
    • Journal Title

      Chemistry of Materials

      Volume: 29 Issue: 2 Pages: 539-545

    • DOI

      10.1021/acs.chemmater.6b03366

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Journal Article] Dipole Analyses for Short-Circuit Current in Organic Photovoltaic Devices of Diketopyrrolopyrrole-Based Donor and PCBM2016

    • Author(s)
      Shohei Koda, Mikiya Fujii, Shintaro Hatamiya, Koichi Yamashita
    • Journal Title

      Theoretical Chemistry Accounts

      Volume: 135 Issue: 5 Pages: 115-124

    • DOI

      10.1007/s00214-016-1875-z

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-24750012, KAKENHI-PROJECT-15H03764
  • [Journal Article] The Effects of the Organic-Inorganic Interactions on the Thermal Transport Properties of CH3NH3PbI32016

    • Author(s)
      Tomoyuki Hata, Giacomo Giorgi, Koichi Yamashita
    • Journal Title

      Nano Letters

      Volume: - Issue: 4 Pages: 2749-2753

    • DOI

      10.1021/acs.nanolett.6b00457

    • Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-14J10561, KAKENHI-PROJECT-15H03764
  • [Journal Article] Photon-absorbing charge-bridging states in organic bulk heterojunctions consisting of diketopyrrolopyrrole derivatives and PCBM2016

    • Author(s)
      Mikiya Fujii, Woong Shin, Takuma Yasuda, and Koichi Yamashita
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 18 Issue: 14 Pages: 9514-9523

    • DOI

      10.1039/c5cp06183k

    • Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-24750012, KAKENHI-PROJECT-25708032, KAKENHI-PROJECT-15H03764
  • [Journal Article] Zero-Dimensional Hybrid Organic?Inorganic Halide Perovskite Modeling: Insights from First Principles2016

    • Author(s)
      Giorgi Giacomo、Yamashita Koichi
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 7 Issue: 5 Pages: 888-899

    • DOI

      10.1021/acs.jpclett.6b00122

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Journal Article] Structural and electronic features of small hybrid organic?inorganic halide perovskite clusters: a theoretical analysis2016

    • Author(s)
      Giorgi Giacomo、Yoshihara Tomohiro、Yamashita Koichi
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 18 Issue: 39 Pages: 27124-27132

    • DOI

      10.1039/c6cp03193e

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Journal Article] Organic-inorganic halide perovskites: an ambipolar class of materials with enhanced photovoltaic performances2015

    • Author(s)
      G. Giogi, K. Yamashita
    • Journal Title

      J. Mater. Chem. A

      Volume: 3 Issue: 17 Pages: 8981-8991

    • DOI

      10.1039/c4ta05046k

    • Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Journal Article] Alternative, lead-free, hybrid organic-inorganic perovskites for solar applications: a DFT analysis2015

    • Author(s)
      Giacomo Giorgi, Koichi Yamashita
    • Journal Title

      Chem. Lett.

      Volume: 44 Issue: 6 Pages: 826-828

    • DOI

      10.1246/cl.150143

    • NAID

      130005074593

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Journal Article] Zero-dipole molecular organic cations in mixed organic-inorganic halide perovskites: possible chemical solution for the reported anomalous hysteresis in the current-voltage curve measurements2015

    • Author(s)
      G. Giorgi, K. Yamashita
    • Journal Title

      Nanotechnology

      Volume: 26 Issue: 44 Pages: 442001-442001

    • DOI

      10.1088/0957-4484/26/44/442001

    • Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Journal Article] Organic−Inorganic Hybrid Lead Iodide Perovskite Featuring Zero Dipole Moment Guanidinium Cations: A Theoretical Analysis2015

    • Author(s)
      Giacomo Giorgi, Jun-Ichi Fujisawa, Hiroshi Segawa, Koichi Yamashita
    • Journal Title

      J. Phys. Chem. C

      Volume: 119 Issue: 9 Pages: 4694-4701

    • DOI

      10.1021/acs.jpcc.5b00051

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] Theoretical Study of Surface Complexes between TiO<sub>2</sub> and HeteroTCNQs Showing Interfacial Charge-Transfer Transitions Designed Based on Redox Potential2015

    • Author(s)
      Yuhei Shimoda, Ryota Jono, Hiroshi Segawa, Koichi Yamashita
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 88 Issue: 10 Pages: 1410-1416

    • DOI

      10.1246/bcsj.20150046

    • NAID

      130005102807

    • ISSN
      0009-2673, 1348-0634
    • Language
      English
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Journal Article] Energy Alignment of Frontier Orbitals and Suppression of Charge Recombinations in P3HT/SWNT2015

    • Author(s)
      Katsuhiko Nishimra, Mikiya Fujii, Ryota Jono, and Koichi Yamashita
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 119 Issue: 47 Pages: 26258-26265

    • DOI

      10.1021/acs.jpcc.5b06876

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-24750012, KAKENHI-PROJECT-15H03764
  • [Journal Article] First-principles study of fast Na diffusion in Na3P2014

    • Author(s)
      Xue-fang Yu, Giacomo Giorgia, Hiroshi Ushiyama, Koichi Yamashita
    • Journal Title

      Chemical Physics Letters

      Volume: 612 Pages: 129-133

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] Multi-wall effects on the thermal transport properties of nanotube structures2014

    • Author(s)
      Tomoyuki Hata, Hiroki Kawai, Ryota Jono, and Koichi Yamashita
    • Journal Title

      Nanotechnology

      Volume: 25 Issue: 24 Pages: 1-8

    • DOI

      10.1088/0957-4484/25/24/245703

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-14J10561, KAKENHI-PROJECT-21245004
  • [Journal Article] Comparative study of Na/Li intercalation and diffusion mechanism in black phosphorus from first-principles simulation2014

    • Author(s)
      Xue-fang Yu, Hiroshi Ushiyama, and Koichi Yamashita
    • Journal Title

      Chem. Lett.

      Volume: 43 Issue: 12 Pages: 1940-1942

    • DOI

      10.1246/cl.140741

    • NAID

      130004687284

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] Cation Role in Structural and Electronic Properties of 3D Organic− Inorganic Halide Perovskites: A DFT Analysis2014

    • Author(s)
      Giacomo Giorgi, Jun-Ichi Fujisawa, Hiroshi Segawa, Koichi Yamashita
    • Journal Title

      J. Phys. Chem. C

      Volume: 118 Issue: 23 Pages: 12176-12183

    • DOI

      10.1021/jp504479c

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] Unraveling Adsorption Mechanism of Aromatic and Aliphatic Diols on TiO2 Surface by Density Functional Theory Analysis2013

    • Author(s)
      Giacomo Giorgi, Jun-Ichi Fujisawa, Hiroshi Segawa, and Koichi Yamashita
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 15 Pages: 9761-9767

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] Dynamics of STM-Induced Switching of Melamine Molecule based on First Principles Calculations of Current-Induced Force, Reaction Path, and Inelastic Vibrational Heating2013

    • Author(s)
      Tatsuhiko Ohto, Ivan Rungger, Koichi Yamashita, Hisao Nakamura, and Stefano Sanvito
    • Journal Title

      Phys. Rev. B

      Volume: 87 Pages: 205439-205439

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] On the dual deuterium/deuteron nature of D charge distribution in the Ti host matrix: A DFT analysis2013

    • Author(s)
      Giacomo Giorgi, Paola Belanzoni, Takayoshi Asami, Koichi Yamashita
    • Journal Title

      International Journal of Hydrogen Energy

      Volume: 38 Pages: 16477-16484

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] The origin of the strong interfacial charge-transfer absorption in the surface complex between TiO2 and dicyanomethylene compounds2013

    • Author(s)
      Ryota Jono, Junichi Fujisawa, Hiroshi Segawa, Koichi Yamashita
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 15 Pages: 18584-18588

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] Effect of nuclear vibrations, temperature, co-adsorbed water, and dye orientation on light absorption, charge injection and recombination conditions in organic dyes on TiO22013

    • Author(s)
      Sergei Manzhos, Hiroshi Segawa and Koichi Yamashita
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 15 Pages: 1141-1147

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] Free-time and flxed end-point multi-target optimal control theory : Application to quantum computing2011

    • Author(s)
      K.Mishima, K.Yamashita
    • Journal Title

      Chem.Phys.

      Volume: 379 Pages: 13-22

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] Derivative coupling constants of NK1, NK7 dyes and their relation to excited state dynamics in solar cell applications2011

    • Author(s)
      S.Manzhos, H.Segawa, K.Yamashita
    • Journal Title

      Chem.Phys.Lett

      Volume: 501 Pages: 580-586

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] Solving the vibrational Schroedinger equation without a potential energy surface using a combined neutral network collocation approach2011

    • Author(s)
      Sergei Manzhos, Koichi Yamashita, Tucker Carrington Jr.
    • Journal Title

      In Computer Physics

      Pages: 237-266

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] Amphoteric behavior of Ge in GaAs : an LDA analysis2011

    • Author(s)
      G.Giorgi, K.Yamashita
    • Journal Title

      Modelling and Simulation in Materials Science and Engineering

      Volume: 19 Pages: 35001-14

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] Calculation of vibrational frequencies of H2O on Pt(111) including anharmonicity and coupling and directly from ab initio points with a molecule-independent2010

    • Author(s)
      S.Manzhos, T.Carrington Jr., K.Yamashita
    • Journal Title

      Surf.Science

      Volume: 604 Pages: 555-561

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] Real-time electron dynamics simulation on the adsorption of an oxygen molecule on Pt and Au clusters2010

    • Author(s)
      Yasumitsu Suzuki, Koichi Yamashita
    • Journal Title

      Chem.Phys.Lett.

      Volume: 486 Pages: 48-52

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] A model for the dissociative adsorption of N2O on Cu(100) using a continuous energy surface2010

    • Author(s)
      Sergei Manzhos, Koichi Yamashita
    • Journal Title

      Surf.Science

      Volume: 604 Pages: 555-561

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] First-principles study of charge-density waves on Cu surfaces covered by In, Pb, and Bi atoms : Analysis of electronic structure and surface phonons2010

    • Author(s)
      T.Ohto, A.Nojima, K.Yamashita, H.Nakamura
    • Journal Title

      Phys.Rev.B

      Volume: 82

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Journal Article] Decoherence of intramolecular vibrational entanglement in polyatomic molecules2009

    • Author(s)
      K. Mishima, K. Yamashita
    • Journal Title

      Int.J.Quant.Chem. 109

      Pages: 1827-1833

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Impact of the crystal structure of HfO_2 on the transport properties of model HtO_2/Si/HfO_2 silicon-on-insulator field effect transistors : A combined DFT-scattering theory approach2009

    • Author(s)
      G. Giorgi, L. R. L. Fonseca, A. Korkin, K. Yamashita
    • Journal Title

      Phys.Rev.B 79

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] A theoretical study of molecular conduction : V. Non-equilibrium Green's function - based Moller Plesset approach2009

    • Author(s)
      T. Shimazaki, K. Yamashita
    • Journal Title

      Int.J.Quant.Chem. 109

      Pages: 1834-1840

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Using a neural network based method to solve the vibrational Schrodinger equation for H_2O2009

    • Author(s)
      Sergei Manzhos, Koichi Yamashita, Tucker Carrington Jr.
    • Journal Title

      Chem.Phys.Lett. 474

      Pages: 217-221

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Free-Time and Fixed End-Point Optimal Control Theory in Quantum Mechanics : Application to Entanglement Generation2009

    • Author(s)
      K. Mishima, K. Yamashita
    • Journal Title

      J.Chem.Phys. 130

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] First principle calculations of solvated electron at protic solvent-titanium oxide interfaces with vacancies2009

    • Author(s)
      Takanori Koitaya, Hisao Nakamura, Koichi Yamashita
    • Journal Title

      J.Phys.Chem.C 113

      Pages: 7236-7245

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Calculational Aspects of Electron-Phonon Coupling at Surfaces2008

    • Author(s)
      A.Nojima, K.Yamashita, B.Hellsing
    • Journal Title

      Journal of Physics : Condensed Matter 20

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Entanglement of Angular Momenta of Atoms and Molecules2008

    • Author(s)
      K. Mishima, K. Yamashita
    • Journal Title

      Int.J.Quant.Chem. 106

      Pages: 1352-1357

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] An efficient ab initio method for inelastic transport in nanoscale devices : Analysis of inelastic electron tunneling spectroscopy2008

    • Author(s)
      H. Nakamura, K. Yamashita, A. R. Rocha, S. Sanvito
    • Journal Title

      Phys.Rev.B 78

      Pages: 235420-235420

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Model study of Eliashberg function for surface state2008

    • Author(s)
      A. Nojima, K. Yamashita, B. Hellsing
    • Journal Title

      Appplied Surface Science 254

      Pages: 7938-3941

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Ab Initio Study of Temperature and Pressure Dependence of Energy and Phonon-lnduced Dephasing of Electronic Excitations in CdSe and PbSe Quantum Dots2008

    • Author(s)
      H. Kamisaka, S. V. Kilina, K. Yamashita, and O. V. Prezhdo
    • Journal Title

      J. Phys. Chem. C (印刷中)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19029013
  • [Journal Article] Electronic band structure of transparent conductor : Nb-doped anatase TiO22008

    • Author(s)
      T.Hitosugi, H.Kamisaka, K.Yamashita, H.Nogawa, Y.Furubayashi, S.Nakao, N.Yamada, A.Chikamatsu, H.Kumigashira, M.Oshima, Y.Hirose, T.Shimada, T.Hasegawa
    • Journal Title

      Appl.Phys.Express 1

    • NAID

      210000014172

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Systematic Study on Quantum Confinement and Waveguide Effects for Elastic and Inelastic Curents in Atomic Gold Wire : Importance of the Phase Factor for Modeling Electrodes2008

    • Author(s)
      Hisao Nakamura, Koichi Yamashita
    • Journal Title

      Nano Lett. 8

      Pages: 6-12

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] An efficient ab initio method for inelastic transport in nanoscale devices : Analysis of inelastic electron tunneling spectroscopy2008

    • Author(s)
      H.Nakamura, K.Yamashita, A.R.Rocha, S.Sanvito
    • Journal Title

      Phys.Rev.B 78

      Pages: 235420-235420

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Model calculation of the electron-phonon coupling in Cs/Cu(111)2008

    • Author(s)
      A. Nojima, K. Yamashita, B. Hellsing
    • Journal Title

      Phys.Rev.B 78

      Pages: 35417-35417

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Bell State Generation of Multi-Level Systems in the Presence of Complex Entangling Interactions2008

    • Author(s)
      K. Mishima, K. Yamashita
    • Journal Title

      Chem.Phys. 352

      Pages: 281-290

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Bell State Generation of Multi-Level Systems in the Presence of Complex Entangling Interactions2008

    • Author(s)
      K.Mishima, K.Yamashita
    • Journal Title

      Chem.Phys. 352

      Pages: 281-290

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Quantum Computing Using Molecular Electronic and Vibrational Modes2008

    • Author(s)
      K.Mishima, K.Tokumo, K.Yamashita
    • Journal Title

      Chem.Phys. 343

      Pages: 61-75

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Electronic band structure of transparent conductor : Nb-doped anatase TiO_22008

    • Author(s)
      T. Hitosugi, H. Kamisaka, K. Yamashita, H. Nogawa, Y. Furubayashi, S. Nakao, N. Yamada, A. Chikamatsu, H. Kumigashira, M. Oshima, Y. Hirose, T. Shimada, T. Hasegawa
    • Journal Title

      Appl.Phys.Express 1

    • NAID

      10025083052

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Ab Initio Study of Temperature and Pressure Dependence of Energy and Phonon-Induced Dephasing of Electronic Excitations in CdSe and PbSe Quantum Dots2008

    • Author(s)
      H.Kamisaka, S.V.Kilina, K.Yamashita, O.V.Prezhdo
    • Journal Title

      J.Phys.Chem. 112

      Pages: 7800-7808

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Quantum Computing Using Molecular Electronic and Vibrational Modes2008

    • Author(s)
      K. Mishima, K. Tokumo, K. Yamashita
    • Journal Title

      Chem.Phys. 343

      Pages: 61-75

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Entanglement of Angular Momenta of Atoms and Molecules2008

    • Author(s)
      K.Mishima, K.Yamashita
    • Journal Title

      Int.J.Quant.Chem. 106

      Pages: 1352-1357

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Zirconium and Hafnium Oxide Interface with Silicon : Computational Study of Stress and Strain Effects2008

    • Author(s)
      G.Giorgi, A.Korkin, K.Yamashita
    • Journal Title

      Comp.Materials Science 43

      Pages: 930-937

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Ab Initio Study of Temperature and Pressure Dependence of Energy and Phonon-Induced Dephasing of Electronic Excitations in CdSe and PbSe Quantum Dots2008

    • Author(s)
      H. Kamisaka, S. V. Kilina, K. Yamashita, O. V. Prezhdo
    • Journal Title

      J.Phys.Chem.C 112

      Pages: 7800-7808

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Calculational Aspects of Electron-Phonon Coupling at Surfaces2008

    • Author(s)
      A. Nojima, K. Yamashita, B. Hellsing
    • Journal Title

      Journal of Physics : Condensed Matter 20

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Model calculation of the electron-phonon coupling in Cs/Cu(111)2008

    • Author(s)
      A.Nojima, K.Yamashita, B.Hellsing
    • Journal Title

      Phys.Rev.B 78

      Pages: 35417-35417

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Zirconium and Hafnium Oxide Interface with Silicon : Computational Study of Stress and Strain Effects2008

    • Author(s)
      G. Giorgi, A. Korkin, K. Yamashita
    • Journal Title

      Comp. Materials Science 43

      Pages: 930-937

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Model study of Eliashberg function for surface state2008

    • Author(s)
      A.Nojima, K.Yamashita, B.Hellsing
    • Journal Title

      Appplied Surface Science 254

      Pages: 7938-3941

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] A theoretical study of hydrogen adsorption and diffusion on a W(110) surface2007

    • Author(s)
      A. Nojima, K. Yamashita
    • Journal Title

      Surf. Science 601

      Pages: 3003-3011

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Comparison of the Mechanisms of Enhanced Ionization of H2 and H_3^+ in Intense Laser Fields2007

    • Author(s)
      N. Suzuki, I. Kawata, K. Yamashita
    • Journal Title

      Chem.Phys. 338

      Pages: 348-353

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] A theoretical study of hydrogen adsorption and diffusion on a W(110) surface2007

    • Author(s)
      A. Nojima and K. Yamashita
    • Journal Title

      Surf. Science 601

      Pages: 3003-3011

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity2007

    • Author(s)
      Juan Carlos Castro-Palacios, Jesus Rubayo-Soneira, Keisaku Ishii, Koichi Yamashita
    • Journal Title

      J.Chem.Phys. 126

      Pages: 134315-134315

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] A theoretical study of molecular conduction : IV. A three-terminal molecular device2007

    • Author(s)
      T. Shimazaki, K. Yamashita
    • Journal Title

      Nanotechnology 18

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Partitioning of Entangling Interactions in terms of Rotating Wave Approximation : An Approach to the Bell State Generation by Laser Fields2007

    • Author(s)
      K. Mishima, K. Yamashita
    • Journal Title

      Chem.Phys. 342

      Pages: 141-150

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Quantum Computing Using Molecular Vibrational and Rotational Modes2007

    • Author(s)
      K. Shioya, K. Mishima, K. Yamashita
    • Journal Title

      Mol.Phys. 105

      Pages: 1283-1295

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] A theoretical study of molecular conduction: IV. A three-terminal molecular device2007

    • Author(s)
      T. Shimazaki and K. Yamashita
    • Journal Title

      Nanotechnology 18

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Ab initio study of KN2007

    • Author(s)
      K. Ishii, T. Taketsugu, K. Yamashita
    • Journal Title

      J.Chem.Phys. 127

      Pages: 194307-194307

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Ab initio Study of Vibrational Dephasing of Electronic Excitations in Semiconducting Carbon Nanotubes2007

    • Author(s)
      B. F. Habenicht, H. Kamisaka, K. Yamashita, O. V. Prezhdo
    • Journal Title

      Nano Lett. 7(11)

      Pages: 3260-3265

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] The surface stress of the (110) and (100) surfaces of rutile TiO_2 and the effect of water adsorbents2007

    • Author(s)
      H. Kamisaka, K. Yamashita
    • Journal Title

      Surf. Science 601

      Pages: 4824-4836

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] The surface stress of the (110)and(100) surfaces of rutile TiO2 and the effect of water adsorbents2007

    • Author(s)
      H. Kamisaka and K. Yamashita
    • Journal Title

      Surf. Science 601

      Pages: 4824-4836

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] Generation and control of entanglement and arbitrary superposition states in molecular vibrational and rotational modes by using sequential chirped pulses2007

    • Author(s)
      Kenji Mishima, Kosaku Shioya, Koichi Yamashita
    • Journal Title

      Chem.Phys.Lett. 442

      Pages: 58-64

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Journal Article] A theoretical study of molecular conduction : I. Perturbation expansions of the Green's functions2006

    • Author(s)
      Shimazaki, K. Yamashita
    • Journal Title

      Int. J. Quant. Chem. 106

      Pages: 803-813

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Ultrafast vibrationally-induced dephasing of electronic excitations in PbSe quantum dots2006

    • Author(s)
      H.Kamisaka, S.V.Kilina, K.Yamashita, O.V.Prezhdo
    • Journal Title

      Nano Lett. 6

      Pages: 2295-2300

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Efficient molecular orbital approach to the self-consistent calculation of molecular junctions2006

    • Author(s)
      H.Nakamura, K.Yamashita
    • Journal Title

      J. Chem. Phys. 125

      Pages: 194106-194106

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Nanostructure of silver metal produced photochemically in TiO2 films and the mechanism of the resulting photochromic behavior2006

    • Author(s)
      K. L. Kelly, K. Yamashita
    • Journal Title

      J. Phys. Chem. B 110

      Pages: 7743-7749

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Theoretical study of the photodesorption mechanism of Nitric Oxide on a Ag(111) surface : A nonequilibrium Green's function approach to hot-electron tunneling2006

    • Author(s)
      H. Nakamura, K. Yamashita
    • Journal Title

      J. Chem. Phys 125

      Pages: 84708-84708

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] A theoretical study of molecular conduction : III. An NEGF-based HF approach2006

    • Author(s)
      T.Shimazaki, Y.Xue, M.A.Ratner, K.Yamashita
    • Journal Title

      J. Chem. Phys. 124

      Pages: 114708-114708

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] A theoretical study of molecular conduction : III. An NEGF-based HF approach2006

    • Author(s)
      T. Shimazaki, Y. Xue, M. A. Ratner, K. Yamashita
    • Journal Title

      J. Chem. Phys. 124

      Pages: 114708-114708

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Nanostructure of silver metal produced photochemically in TiO2 films and the mechanism of the resulting photochromic behavior2006

    • Author(s)
      K.L.Kelly, K.Yamashita
    • Journal Title

      J. Phys. Chem. B 110

      Pages: 7743-7749

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Ultrafast vibrationally-induced dephasing of electronic excitations in PbSe quantum dots2006

    • Author(s)
      H. Kamisaka, S. V. Kilina, K. Yamashita, O. V. Prezhdo
    • Journal Title

      Nano Lett. 6

      Pages: 2295-2300

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Theoretical study of the photodesorption mechanism of Nitric Oxide on a Ag(111) surface : A nonequilibrium Green's function approach to hot-electron tunneling2006

    • Author(s)
      H.Nakamura, K.Yamashita
    • Journal Title

      J. Chem. Phys 125

      Pages: 84708-84708

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Efficient molecular orbital approach to the self-consistent calculation of molecular junctions2006

    • Author(s)
      H. Nakamura, K. Yamashita
    • Journal Title

      J. Chem. Phys. 125

      Pages: 194106-194106

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Flux-Flux Cross-Correlation Function Approach to Quantum Rate Constants2005

    • Author(s)
      T.Taniike, K.Yamashita
    • Journal Title

      J.Theo.Comp.Chem. (印刷中)

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Flux-Flux Cross-Correlation Function Approach to Quantum Rate Constants2005

    • Author(s)
      T.Taniike, K.Yamashita
    • Journal Title

      J.Theo.Comp.Chem. 印刷中

    • Data Source
      KAKENHI-PROJECT-15033217
  • [Journal Article] A Theoretical Study on the Rate Constant of the Hole Transfer in DNA2005

    • Author(s)
      T.Shimazaki, Y.Asai, K.Yamashita
    • Journal Title

      J.Phys.Chem. 109

      Pages: 1295-1295

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Ab intio Study on Optimal Control of Ammonia Molecular Vibrational Wavepackets :Towards Molecular Quantum Computing2005

    • Author(s)
      S.Suzuki, K.Mishima, K.Yamashita
    • Journal Title

      Chem.Phys.Lett 410

      Pages: 358-364

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Theoretical study of molecular conauction : 1.Effective Green's function based on perturbation theory2005

    • Author(s)
      T.Shimazaki, K.Yamashita
    • Journal Title

      Int.J.Quantum.Chem 106

      Pages: 803-813

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] A Theoretical study of molecular conauction : 11 A HF approach to transmission probability2005

    • Author(s)
      T.shimazak, H.Maruyama, Y.Asai, K.Yamashita
    • Journal Title

      J.Chem.Phys. 123

      Pages: 16411-16411

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Electron tunneling of photochemical reactions on metal surfaces : NEGF-DFT approach to photon energy dependence of reaction probability2005

    • Author(s)
      H.Nakamura, K.Yamashita
    • Journal Title

      J.Phys.Chem 122

      Pages: 194705-194705

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] A Theoretical Study on the Rate Constant of the Hole Transfer in DNA2005

    • Author(s)
      T.Shimazaki, Y.Asai, K.Yamashita
    • Journal Title

      J.Phys.Chem. 109

      Pages: 1295-1295

    • Data Source
      KAKENHI-PROJECT-15033217
  • [Journal Article] Flux -Flux Cross-Correlation Function Approch to Quantum Rate Constant2005

    • Author(s)
      T.Taniike, K.Yamashita
    • Journal Title

      J.Theo.Comp.Chem 4

      Pages: 1-15

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Electron tunneling of photochemical reactions on metal surfaces : NEGF-DFT approach to photon energy dependence of reaction probability2005

    • Author(s)
      H.Nakamura, K.Yamashita
    • Journal Title

      J.Chem.Phys. 印刷中

    • Data Source
      KAKENHI-PROJECT-15033217
  • [Journal Article] Electron tunneling of photochemical reactions on metal surfaces : NEGF-DFT approach to photon energy dependence of reaction probability2005

    • Author(s)
      H.Nakamura, K.Yamashita
    • Journal Title

      J.Chem.Phys. (印刷中)

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] A Hybrid Quantum/Classical Correlation Function Approach to Surface Diffusions2004

    • Author(s)
      T.Taniike, K.Yamashita
    • Journal Title

      Chem.Phys. 304

      Pages: 159-168

    • Data Source
      KAKENHI-PROJECT-15033217
  • [Journal Article] Ab initio Study on the Spin-Forbidden Reaction HNO(^1A')+H_2->NH(^3Σ)+H_2O2004

    • Author(s)
      M.Yamamoto, Y.Maruyama, K.Yamashita, M.Sadakata
    • Journal Title

      THEOCHEM 674

      Pages: 55-59

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] Ab initio Study on the Spin-Forbidden Reaction HNO(^1A')+H_2-> NH(^3Σ) + H_2O2004

    • Author(s)
      M.Yamamoto, Y.Maruyama, K.Yamashita M.Sadakata
    • Journal Title

      THEOCHEM 674

      Pages: 55-59

    • Data Source
      KAKENHI-PROJECT-15033217
  • [Journal Article] A Hybrid Quantum/Classical Correlation Function Approach to Surface Diffusions2004

    • Author(s)
      T.Taniike, K.Yamashita
    • Journal Title

      Chem.Phys. 304

      Pages: 159-168

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Journal Article] A Theoretical Study of Vibrational Relaxation of NO Absorbed on a Pt(111) Surface : Multi-dimensional and Multi-phonon Study2004

    • Author(s)
      A.Abe, K.Yamashita
    • Journal Title

      Chem.Phys.Lett. 393

      Pages: 331-337

    • Data Source
      KAKENHI-PROJECT-15033217
  • [Journal Article] A Theoretical Study of Vibrational Relaxation of NO Absorbed on a Pt(111) Surface : Multi-dimensional and Multi-phonon Study2004

    • Author(s)
      A.Abe, K.Yamashita
    • Journal Title

      Chem.Phys.Lett. 393

      Pages: 331-337

    • Data Source
      KAKENHI-PROJECT-16072206
  • [Presentation] 窒素/フッ素共ドープルチル型TiO2を用いた可視光Zスキーム水分解系の構築2021

    • Author(s)
      三好亮暢,Junie Jhon M. Vequizo,西岡駿太.山下俊介,野澤俊介,桑原彰秀,山方啓,木本浩司,前田和彦
    • Organizer
      日本化学会第101回春季大会
    • Data Source
      KAKENHI-PLANNED-17H06438
  • [Presentation] Effect of Nitrogen/Fluorine Codoping on the Photocatalytic Activity of Rutile TiO22021

    • Author(s)
      Akinobu Miyoshi, Junie Jhon M. Vequizo, Akihide Kuwabara, Shunta Nishioka, Shunsuke Yamashita, Shunsuke Nozawa, Akira Yamakata, Koji Kimoto, Kazuhiko Maeda
    • Organizer
      International Conference on Mixed-Anion Compounds
    • Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-17H06438
  • [Presentation] 光エネルギー変換材料の計算科学2018

    • Author(s)
      山下晃一
    • Organizer
      スーパーコンピュータワークショップ
    • Invited
    • Data Source
      KAKENHI-PLANNED-17H06438
  • [Presentation] Charge Separation and Charge Carrier Trapping of Lead Iodide Perovskites2017

    • Author(s)
      山下 晃一
    • Organizer
      Psi-k workshop
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] CARRIER DYNAMICS OF ORGANIC-INORGANIC METAL HALIDE PEROVSKITES2017

    • Author(s)
      山下 晃一
    • Organizer
      International Conference & Workshop REMOO
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] Structural and Electronic Features of Hybrid Organic Inorganic Halide Perovskite Clusters and Surfaces:Insights from First Principles2017

    • Author(s)
      山下 晃一
    • Organizer
      ICCMSE2017
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] Theoretical Study on Energy Conversion Processes of Perovskite Solar Cells2017

    • Author(s)
      山下 晃一
    • Organizer
      Nano and Giga Challenges in Electronics, Photonics and Renewable Energy
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] 計算科学を駆使した水分解光触媒の 機能解析と材料探索2017

    • Author(s)
      山下晃一
    • Organizer
      電子セラミッ ク・プロセス研究会
    • Invited
    • Data Source
      KAKENHI-PLANNED-17H06438
  • [Presentation] Thermal Effect on the Morphology and Performance of Organic Photovoltaics2017

    • Author(s)
      E. Kawashima, M. Fujii, K. Yamashita
    • Organizer
      EMN Summit 2017
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] 計算科学を駆使した水分解光触媒の 機能解析と材料探索2017

    • Author(s)
      山下晃一
    • Organizer
      第36回エレ クトロセラミックスセミナー
    • Invited
    • Data Source
      KAKENHI-PLANNED-17H06438
  • [Presentation] Zero-Dimensional Hybrid Organic Inorganic Halide Perovskite Modeling: Insights from First Principles2016

    • Author(s)
      Giacomo Giorgi, Koichi Yamashita
    • Organizer
      7th International conference on Advanced Nanomaterilas
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] Energy Alignment of Frontier Orbitals and Suppression of Charge Recombinations in P3HT/SWNT2016

    • Author(s)
      K. Nishimura, M. Fujii, R. Jono, and K.Yamashita
    • Organizer
      12th ICCMSE
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] Theoretical Study on Energy Conversion Processes of Perovskite Solar Cells2016

    • Author(s)
      K. Yamashita
    • Organizer
      IUPAC 12th International Conference on Novel Materials and their Synthesis (NMS-XII)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] Zero-Dimensional Hybrid Organic Inorganic Halide Perovskite Modeling: Insights from First Principles2016

    • Author(s)
      Giacomo Giorgi, Koichi Yamashita
    • Organizer
      Spanish-Portuguese Conference on Photochemistry
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] Energy Alignment of Frontier Orbitals and Suppression of Charge Recombinations in P3HT/SWNT2016

    • Author(s)
      K. Nishimura, M. Fujii, R. Jono, and K.Yamashita
    • Organizer
      APCTCC7
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] Carrier Dynamics of Organic-Inorganic Metal Halide Perovskite Semiconductors2015

    • Author(s)
      Koichi Yamashita
    • Organizer
      PACIFICHEM2015
    • Place of Presentation
      Honolulu, Hawaii
    • Year and Date
      2015-12-15
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] Carrier Dynamics of Organic-Inorganic Metal Halide Perovskite Semiconductors2015

    • Author(s)
      Koichi Yamashita
    • Organizer
      the CECAM workshop on Charge Transfer Modeling in Chemistry: new methods and solutions for a long-standing problem
    • Place of Presentation
      Chimie ParisTech, Paris, France
    • Year and Date
      2015-04-07
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] Carrier Dynamics of Organic-Inorganic Metal Halide Perovskite Semiconductors2015

    • Author(s)
      Koichi Yamashita
    • Organizer
      the CECAM workshop on Perovskite solar cells: the quest for a theoretical description
    • Place of Presentation
      CECAM-HQ EPFL, Lausanne, Switzerland
    • Year and Date
      2015-08-25
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] Carrier Dynamics of Organic-Inorganic Metal Halide Perovskite Semiconductors2015

    • Author(s)
      Koichi Yamashita
    • Organizer
      6th JCS International Symposium on Theoretical Chemistry
    • Place of Presentation
      Smolenice Castle, Smolenice, Slovakia
    • Year and Date
      2015-10-11
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] Carrier Dynamics of Organic-Inorganic Metal Halide Perovskite Semiconductors2015

    • Author(s)
      Koichi Yamashita
    • Organizer
      ICIQ-FIFC Spain-Japan Joint Symposium on Theoretical and Computational Chemistry of Complex Systems
    • Place of Presentation
      Institute of Chemical research of Catalonia, Tarragona, Spain
    • Year and Date
      2015-11-25
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15H03764
  • [Presentation] Electronic and Optical Properties of Nitrogen-doped Layered Manganese Oxides2013

    • Author(s)
      K. Yamashita
    • Organizer
      PACRIM10
    • Place of Presentation
      San Diego (USA)
    • Invited
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] Theoretical Study on the Structural and Electronic Properties of Photocatalytic Materials2013

    • Author(s)
      K. Yamashita
    • Organizer
      CCMR2013
    • Place of Presentation
      Jeju Island (South Korea)
    • Invited
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] Theoretical Study on the Structural and Electronic Properties of Photocatalytic Materials2013

    • Author(s)
      K. Yamashita
    • Organizer
      246th ACS
    • Place of Presentation
      Indianapolis (USA)
    • Invited
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] A Theoretical Study on Electron Injection and Recombination of Surface Complexes with TiO22012

    • Author(s)
      Koichi Yamashita
    • Organizer
      Energy Materials Nanotechnology
    • Place of Presentation
      Orland (Florida, USA)
    • Invited
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] Theoretical studies on photoinduced charge separation of dye-sensitized solar cells2012

    • Author(s)
      Koichi Yamashita
    • Organizer
      Amer. Chem. Soc.
    • Place of Presentation
      Philadelphia (Penn. USA)
    • Invited
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] Electron trapping at the lattice Ti atoms adjacent to the Nb dopant in Nb-doped rutile TiO22012

    • Author(s)
      Koichi Yamashita
    • Organizer
      International Symposium on Transparent Conductive Materials
    • Place of Presentation
      Creta (Greece)
    • Invited
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] Quantum transport and quantum information inf molecules2010

    • Author(s)
      Koichi Yamashita
    • Organizer
      CSTC2010
    • Place of Presentation
      カナダ(エドモントン)
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] Electron transfer dynamics and quantum transport at molecules/solid in terfaces2010

    • Author(s)
      Koichi Yamashita
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      米国(ホノルル)
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] Electron transfer dynamics and quantum transport at molecules/solid interfaces2010

    • Author(s)
      Koichi Yamashita
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      ホノルル(米国)
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] Quantum transport and quantum information in molecules2010

    • Author(s)
      Koichi Yamashita
    • Organizer
      CSTC2010
    • Place of Presentation
      エドモントン(カナダ)
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] K/Cu(111)系における電荷密度波の理論的研究2008

    • Author(s)
      大戸達彦、野島彰紘、牛山浩、山下晃一
    • Organizer
      日本化学会
    • Place of Presentation
      立教大学
    • Year and Date
      2008-03-28
    • Data Source
      KAKENHI-PROJECT-19028014
  • [Presentation] 酸化チタン系透明導電体の第一原理計算2008

    • Author(s)
      神坂, 末永, 山下
    • Organizer
      日本コンピュータ化学会
    • Place of Presentation
      高知
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Presentation] An Efficient ab initio method for inelastic transport in nanoscale devices : Analysis of inelastic electron tunneling spectroscopy2008

    • Author(s)
      Nakamura, Yamashita
    • Organizer
      MOLEC08
    • Place of Presentation
      St. Petersburg (Russia)
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Presentation] Hellsing, Electron-Phonon Coupling and Surface Electronic States of Cs/Cu(111)2008

    • Author(s)
      Nojima, Yamashita
    • Organizer
      6th Ultra Surface Dynamics
    • Place of Presentation
      Kloster Bivez (Germany)
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Presentation] Systematic Study on "Waveguide Effects" for Inelastic Currents in Atomic Gold Wire and "Propensity of Symmetry" for IETS in BDT2008

    • Author(s)
      Nakamura, Yamashita
    • Organizer
      APS
    • Place of Presentation
      New Orleans (USA)
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Presentation] 量子化学計算を用いたナノシート固体酸触媒の構造決定および表面反応の解析2008

    • Author(s)
      藤田聡、牛山浩、山下晃一
    • Organizer
      日本化学会
    • Place of Presentation
      立教大学
    • Year and Date
      2008-03-28
    • Data Source
      KAKENHI-PROJECT-19028014
  • [Presentation] An Efficient ab initio Method for Inelastic Transport in Nanoscale Devices : Analysis of Inelastic Electron Tunneling Spectroscopy2008

    • Author(s)
      H.Nakamura, K.Yamashita
    • Organizer
      MOLEC
    • Place of Presentation
      St.Petersburug(ロシア)
    • Year and Date
      2008-08-27
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Presentation] Hellsing, Electron-Phonon Coupling and Surface Electronic States of Cs/Cu(111)2008

    • Author(s)
      Nojima, Yamashita
    • Organizer
      WATOO08
    • Place of Presentation
      Sydney (Australia)
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Presentation] An effcient molecular orbital approach for SCF calculations of molecular junctions and waveguide effect2007

    • Author(s)
      H. Nakamura and K.Yamashita
    • Organizer
      International Symposium on Molecular Theory for Real Systems
    • Place of Presentation
      京都
    • Data Source
      KAKENHI-PROJECT-19350006
  • [Presentation] Efficient initio Method for Electron Transport and Nonadiabatic Interactions in Molecular Junction/Interfaces2007

    • Author(s)
      Hisao Nakamura, Koichi Yamashita
    • Organizer
      Nano and Giga Challenges in ab Electronics and Photonics
    • Place of Presentation
      Phoenix, USA
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16072206
  • [Presentation] Efficient ab initio Method for Electron Transport and Nonadiabatic Interactions in Molecular Junction/Interfaces2007

    • Author(s)
      H. Nakamura, K. Yamashita
    • Organizer
      Nano and Giga Challenges in Electronics and Photonics
    • Place of Presentation
      Phoenix, USA
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16072206
  • [Presentation] Theoretical Study of the Hydrogen Atom on a W Surface2006

    • Author(s)
      Akihiro Nojima, Koichi Yamashita
    • Organizer
      Stereodynamics
    • Place of Presentation
      Arcachon, France
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16072206
  • [Presentation] The Surface Stress and Excited States of the Water-adsorbed TiO_2 Surface2006

    • Author(s)
      Hideyuki Kamisaka, Koichi Yamashita
    • Organizer
      SPIE2006
    • Place of Presentation
      San Diego, USA
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16072206
  • [Presentation] 有機系太陽電池のエネルギー変換過程の理解と予測に向けた計算化学

    • Author(s)
      山下晃一
    • Organizer
      物性研短期研究会
    • Place of Presentation
      東大物性研、千葉
    • Invited
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] Structural and Electronic Properties Featuring Ambipolar Transport in Methylammonium Lead Iodide Perovskite: A DFT Analysis

    • Author(s)
      Koichi Yamashita
    • Organizer
      CCMR
    • Place of Presentation
      Incheon/Seoul (Korea)
    • Year and Date
      2014-06-23 – 2014-06-27
    • Invited
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] A DFT ANALYSIS ON THE ELECTRONIC PROPERTIES OF METHYLAMMONIUM LEAD IODIDE PEROVSKITE

    • Author(s)
      Koichi Yamashita
    • Organizer
      XXV IUPAC Symposium on Photochemsitry
    • Place of Presentation
      Bordeaux (France)
    • Year and Date
      2014-07-13 – 2014-07-18
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] 理論計算化学による酸化チタンの基礎科学

    • Author(s)
      山下晃一
    • Organizer
      RATO有機系太陽電池ワークショップ
    • Place of Presentation
      東大先端研(東京)
    • Invited
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] DFT ANALYSIS ON THE ELECTRONIC PROPERTIES OF METHYLAMMONIUM LEAD IODIDE PEROVSKITE

    • Author(s)
      Koichi Yamashita
    • Organizer
      QSCP XIX
    • Place of Presentation
      Taipei (Taiwan)
    • Year and Date
      2014-11-11 – 2014-11-17
    • Invited
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] STRUCTURAL AND ELECTRONIC PROPERTIES FEATURING AMBIPOLAR TRANSPORT IN METHYLAMMONIUM LEAD IODIDE PEROVSKITE: A DFT ANALYSIS

    • Author(s)
      Koichi Yamashita
    • Organizer
      248th ACS National Meeting
    • Place of Presentation
      San Francisco (USA)
    • Year and Date
      2014-08-10 – 2014-08-14
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] GaN/ZnO合金系のバンドギャップと励起子スペクトルに関する理論的研究

    • Author(s)
      山下晃一
    • Organizer
      光機能材料研究会
    • Place of Presentation
      東大先端研センター、東京
    • Invited
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] Theoretical Study on Electron Injection and Recombination in Organic Solar Cells

    • Author(s)
      山下晃一
    • Organizer
      NIMS Green シンポジウム
    • Place of Presentation
      物材研(つくば)
    • Invited
    • Data Source
      KAKENHI-PROJECT-21245004
  • [Presentation] STRUCTURAL AND ELECTRONIC PROPERTIES FEATURING AMBIPOLAR TRANSPORT IN METHYLAMMONIUM LEAD IODIDE PEROVSKITE: A DFT ANALYSIS

    • Author(s)
      Koichi Yamashita
    • Organizer
      65th Annual Meeting of the ISE
    • Place of Presentation
      Lausanne (Switzerland)
    • Year and Date
      2014-08-31 – 2014-09-05
    • Data Source
      KAKENHI-PROJECT-21245004
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