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Nakatsuji Hiroshi  中辻 博

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NAKATSUJI Hiroshi  中辻 博

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Researcher Number 90026211
Other IDs
External Links
Affiliation (Current) 2025: 認定NPO法人量子化学研究協会, 研究所, 理事長
Affiliation (based on the past Project Information) *help 2018 – 2024: 認定NPO法人量子化学研究協会, 研究所, 理事長
2016 – 2017: 特定非営利活動法人量子化学研究協会, 研究所, 理事長
2011: 特定非営利活動法人量子化学研究協会, 量子化学研究協会研究所, 研究所長
2006: Kyoto University, 工学研究科, 名誉教授
1995 – 2005: Graduate School of Engineering, Kyoto University Professor, 工学研究科, 教授 … More
1998: 京大, 工学(系)研究科, 教授
1997: 京都大学, 大学院・工学研究科, 教授
1996: Kyoto Univ., Dept.of Synth.Chem.and Bio.Chem., Professor, 大学院・工学系研究科, 教授
1990 – 1996: Kyouto University, Faculty of Engineering, Professor, 工学部, 教授
1990: 京都大学, 工学部・合成化学教室, 教授
1988 – 1989: 京都大学, 工学部, 助教授
1986 – 1987: 京都大学, 工学部, 助手
1986: 京大, 工学部, 助手
1986: 京都大学, 工学部分子工学専攻, 助手 Less
Review Section/Research Field
Principal Investigator
Physical chemistry / 構造化学 / Basic Section 32010:Fundamental physical chemistry-related / Physical chemistry, Functional solid state chemistry, and related fields / Physical chemistry / Chemistry / 工業物理化学・複合材料 / 物理化学一般 / 工業物理化学
Except Principal Investigator
物理化学一般 … More / 固体物性Ⅰ(光物性・半導体・誘電体) / 化学工学 / 構造化学 / 無機工業化学 / 工業物理化学 / Physical chemistry Less
Keywords
Principal Investigator
SAC / SAC-CI法 / 量子化学 / 触媒作用 / Dipped Adcluster Model / 励起状態 / 励起分子 / 自由完員関数理論 / シュレーディンガー方程式 / Quantum Chemistry … More / 触媒反応 / 化学吸着 / 金属表面 / クラスターモデル / 相対論的量子化学 / STM(走査型トンネル顕微鏡) / 多電子理論 / 電子状態 / シュレーディンガー方程式の正確な解法 / 予言的量子化学の建設 / Chemical Formula Theory / 光合成反応 / ポルフィリン / SAC-CI method / Catalytic Reaction / Excited state / 金属クラスター / イオン化状態 / SAC-CI / 分子軌道法 / ディプド・アドクラスター・モデル / プラチナ / 巨大分子系 / 表面触媒反応 / Dipped adcluster model / 固体表面-分子間相互作用 / 化学反応 / 理論 / 量子化学の高精度化 / RKRポテンシャル / exactポテンシャル曲線 / 基底・励起状態 / exact解に基づく量子化学理論の建設 / Scaledシュレーディンガー方程式 / RKRポテンシャルカーブ / Exactポテンシャルカーブ / exact量子化学の建設 / シュレーディンガー方程式のexact解 / scaledシュレーディンガー方程式 / 理論合成化学 / 超正確な理論 / ディラック方程式 / 相対性量子化学 / スケ―リング関数 / スケ―ルド・シュレーディンガー方程式 / 元素戦略 / 重い元素の化学 / Chemical formula theory / scaling function / ディラック・クーロン方程式 / 量子力学 / 基底・励起状態の正確なポテンシャル面 / 予言的量子化学 / Free Complement Theory / 正確な一般解法 / Chemistry Formula Theory / 化学の支配方程式 / 両理論の融合による革新的量子化学理論の誕生 / 新しい原子・分子の電子構造理論 / Free-Complement Theory / 生物学への波及 / 化学産業への波及 / 予言的量子化学の構築 / 正確な解法 / 化学の支配原理 / direct determination of density matrix / reactions on surface / magnetic quantum chemistry / relativistic quantum chemistry / biological quantum chemistry / photosynthetic reaction / molecular excited states / exact wave function / 相対理論的量子化学 / 密度方程式 / 多電子系の厳密解 / 電子密度方程式 / 電子移動過程 / 解析的エネルギー微分法 / 密度行列の変分的解法 / シュレディンガー方程式の厳密解 / 密度行列の直接決定法 / 表面反応 / 磁気量子化学 / 生物量子化学 / 励起分子の理論 / シュレディンガー方程式の一般的解法 / L-branch selectivity / Porphyrin Compound / theoretical mutation / special pair / excited states / Electron Transter / Photosynthetic Reaction / 蛋白と色素の相互作用 / 励起スペクトル / 電子励起状態 / 電子移動速度 / ダイナミックス / 電子伝達メカニズム / 光合成反応中心 / L鎖選択性 / ポルフィリン化合物 / 理論的ミューテーション / スペシャルペア- / 電子移動 / Acceleration / Vectorization / Porphirin / Photosynthesis / SAC-Cl method / プログラム / 高速化 / ベクトル化 / 光合成 / STM / SERS / Photostimulated Desorption / SAC-CI Method / Surface Photochemistry / surface photochemistry / 非断熱遷移 / 光触媒反応 / 表面光化学反応 / 光分解反応 / SAC-Cl法 / SERS(表面増強ラマン散乱) / 光刺激脱離 / Dipped Adcluster Model(DAM) / 表面光化学 / Metal Complex / Metal Cluster / MRMP method / Chemical Reaction / ポテンシャルエネルギー曲面 / ab initio MO / 摂動論 / ポテンシャルエネルギー面 / 光解離反応 / 金属錯体反応 / エネルギー微分法 / 電子相関 / 電子状態理論 / 金属錯体 / MRMP法 / SAC - CI method / Molcular orbital / Metal surface / Metal cluster / Metal oxide / Catalytic reaction / 解離吸着 / 光反応 / 固体表面 / 金属酸化物 / metal surface / chemisorption / collision induced absorption / electronic spectra / excited state / metal cluster / van der Waals molecule / EX-EGWF理論 / EGWF / SAC-CI理論 / CsXe / 量子化学理論 / アニオン状態 / 衝突誘起吸収 / 電子スペクトル / 金属クラスタ- / ファンデアワ-ルス分子 / プラチナクラスター / 銀クラスター / 超微細結合定数 / ファン・デル・ワールス分子 / ポテンシャル曲線 / 銀 / 表面 / 共役分子 / ナフタレン / ピリジン / ブタジエン / ベンゼン / プラチナ・クラスター / 表面-分子相互作用 / 固体金属表面 / ディップド・アドクラスター・モデル / 水素分子の解離吸着 / 化学ポテンシャル / 触媒理論 / 遷移金属錯体 / 凝縮系 / 生命量子論 / 理論精密分光学 / シュレーディンガー方程式の厳密解 / 化学原理 / 電子メカニズム / 電子的メカニズム / ダイナミクス / 分子集合体 / マデルングポテンシャル / 吸着 / ZnO / 酸化物触媒 / 半導体触媒 / 固体触媒作用 … More
Except Principal Investigator
理論化学 / 分子軌道法 / SAC-CI法 / 化学反応理論 / 反応動力学 / 溶媒効果 / 計算化学 / 分子設計 / 励起状態 / グラファイト / 有機強磁性体 / 格子振動の非調和性 / 表面反応機構 / 化学吸着 / 第一原理分子動力学法 / collaboration between theory and experiment / non-thermal process / non-equilibrium atomic and molecular beams / photostimulated desorption / elementary surface reaction / surface electronic excitation / surface science / 電子励起状態 / スピン偏極原子線 / 励起状態の寿命 / 光分解 / 反応選択性 / レーザー誘起脱離 / プロシ-ディングス / 国際会議 / 表面反応 / 理論と実験 / 非断熱過程 / 理論と実験の共同研究 / 非熱的過程 / 非平衡原子線・分子線 / 光励起脱離 / 反応素過程 / 表面電子励起 / 表面科学 / Theoretical Chemistry / Computational Chemistry / Theory of Chemical Reaction / Computer Simulation / Molecular Ensemble Design / Molecular Design / Molecular Engineering / 計算機シミュレ-ション / 分子工業 / 計算機シミュレーション / 分子集団設計 / 分子工学 / 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 / 非経験的分子軌道法 / 高分子 / 遷移金属化合物 / 遷移状態構造 / ポテンシャル面 / Hellmann-Feynman Theorem / Analytic Derivative Theory / Multi-Reference SAC Theory / Correlation Energy / SAC-CI Theory / SAC (Symmetry Adapted Cluster) Theory / Cluster Expansion / 電子間の座標をあらわに含む理論 / electron cusp条件 / 電子相関問題 / 電子状態理論 / 多配置 SAC法 / 開殻系 SAC法 / 多配置SAC法 / 開殻系SAC法 / SACーCI法 / SAC法 / クラスタ-展開法 / 分子集合体 / ポテンシャルエネルギー曲面 / 励起電子状態 / 化学相互作用 / 化学シフト / ダングリンボンド / プラチナ / 触媒理論 / 電子論 / 無機材料 / 物質構築 / 機能材料 / マグネター / 中性子星 / ディラック方程式 / シュレーディンガー方程式 / 強磁場科学 / 面依存性 / スーパーオキソ種 / エポキシ化反応 / Dipped Adcluster Model(DAM) / 銀触媒 / 理論触媒設計 / 反応経路解析 / π電子系クラスター / 触媒反応 / 金属表面反応 / 金属クラスター / コロイド懸濁液 / フラーレン / 同位元素効果 / 高温超伝導体 / 光誘起相転移 / 超伝導 / π電子構造 / 縮合多環芳香族炭化水素 / 高配位化合物 / 衝突誘起光吸収 / 構造安定性 / 第一原理分子動力学 Less
  • Research Projects

    (36 results)
  • Research Products

    (147 results)
  • Co-Researchers

    (54 People)
  •  正確な理論合成化学の基礎となるシュレーディンガーレベルの量子化学の構築Principal Investigator

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      2022 – 2025
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Review Section
      Basic Section 32010:Fundamental physical chemistry-related
    • Research Institution
      Quantum Chemistry Research Institute
  •  Pioneering the Accurate, Predictive, and Relativistic Quantum ChemistryPrincipal Investigator

    • Principal Investigator
      Nakatsuji Hiroshi
    • Project Period (FY)
      2017 – 2021
    • Research Category
      Grant-in-Aid for Challenging Research (Pioneering)
    • Research Field
      Physical chemistry, Functional solid state chemistry, and related fields
    • Research Institution
      Quantum Chemistry Research Institute
  •  Accurately predictive quantum chemistry based on the exact Schroedinger equation and comprehensive chemical principlesPrincipal Investigator

    • Principal Investigator
      Nakatsuji Hiroshi
    • Project Period (FY)
      2016 – 2018
    • Research Category
      Grant-in-Aid for Scientific Research (A)
    • Research Field
      Physical chemistry
    • Research Institution
      Quantum Chemistry Research Institute
  •  Quantum Chemistry for Atoms and Molecules in Strong Magnetic Fields

    • Principal Investigator
      NAKASHIMA Hiroyuki
    • Project Period (FY)
      2010 – 2011
    • Research Category
      Grant-in-Aid for Young Scientists (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Quantum Chemistry Research Institute
  •  量子的化学原理の深化と実現Principal Investigator

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      2002 – 2006
    • Research Category
      Grant-in-Aid for Creative Scientific Research
    • Research Institution
      Kyoto University
  •  触媒設計プログラムシステムの構築Principal Investigator

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      1998
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      工業物理化学
    • Research Institution
      Kyoto University
  •  Construction and development of the future field of theoretical chemistryPrincipal Investigator

    • Principal Investigator
      NAKATSUJI Hiroshi
    • Project Period (FY)
      1998 – 2001
    • Research Category
      Grant-in-Aid for Specially Promoted Research
    • Review Section
      Chemistry
    • Research Institution
      KYOTO UNIVERSITY
  •  表面超構造における光・電子過程Principal Investigator

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      1997
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Kyoto University
  •  固体表面超構造の電子状態とSTM観察及び操作に関する理論的研究Principal Investigator

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      1996
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Kyoto University
  •  Theoretical Studies on the electron transser mechanism and the dynamics in the photosynthetic reactionPrincipal Investigator

    • Principal Investigator
      NAKATSUJI Hiroshi
    • Project Period (FY)
      1996 – 1997
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      KYOTO UNIVERSITY
  •  金属とπ電子クラスターの励起状態の構造と反応性に関する理論的研究

    • Principal Investigator
      HADA Masahiko
    • Project Period (FY)
      1995
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Kyoto University
  •  固体表面場における触媒反応の電子的メカニズムに関する理論的研究

    • Principal Investigator
      NAKAI Hiromi
    • Project Period (FY)
      1995
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Kyoto University
  •  Surface Electronic Excitation and Elementary Process in Reaction

    • Principal Investigator
      MURATA Yoshitada
    • Project Period (FY)
      1995 – 1996
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      固体物性Ⅰ(光物性・半導体・誘電体)
    • Research Institution
      The University of Electro-Communications
      The University of Tokyo
  •  Development of the large scale computational program system based on the SAC-CI methodPrincipal Investigator

    • Principal Investigator
      NAKATSUJI Hiroshi
    • Project Period (FY)
      1995 – 1997
    • Research Category
      Grant-in-Aid for Scientific Research (A)
    • Research Field
      Physical chemistry
    • Research Institution
      KYOTO UNIVERSITY
  •  Theoretical study on the fundamental electronic process of the surface photochemistryPrincipal Investigator

    • Principal Investigator
      NAKATSUJI Hiroshi
    • Project Period (FY)
      1993 – 1995
    • Research Category
      Grant-in-Aid for General Scientific Research (A)
    • Research Field
      Physical chemistry
    • Research Institution
      KYOTO UNIVERSITY
  •  材料機能の理論的研究

    • Principal Investigator
      寺倉 清之
    • Project Period (FY)
      1992
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      The University of Tokyo
  •  Many Electron Theory for Molecular SystemPrincipal Investigator

    • Principal Investigator
      NAKATSUJI Hiroshi
    • Project Period (FY)
      1992 – 1995
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Kyoto University
  •  Theory of Chemical Reaction-Computational Approach

    • Principal Investigator
      IWATA Suehiro, 諸熊 奎治
    • Project Period (FY)
      1992 – 1996
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      OKAZAKI National Research Institutes
  •  材料機能の理論的研究

    • Principal Investigator
      寺倉 清之
    • Project Period (FY)
      1991
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      The University of Tokyo
  •  化学反応理論ー理論計算によるアプロ-チPrincipal Investigator

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      1991
    • Research Category
      Grant-in-Aid for Co-operative Research (B)
    • Research Institution
      Kyoto University
  •  Theoretical studies on the catalytic activities of metal and metal oxide surfaces and metal clustersPrincipal Investigator

    • Principal Investigator
      NAKATUJI Hiroshi
    • Project Period (FY)
      1991 – 1992
    • Research Category
      Grant-in-Aid for General Scientific Research (B)
    • Research Field
      工業物理化学・複合材料
    • Research Institution
      KYOTO UNIVERSITY
  •  材料機能の理論的研究

    • Principal Investigator
      寺倉 清之
    • Project Period (FY)
      1990
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      The University of Tokyo
  •  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
  •  New Development of Molecular-based Chemical Engineering

    • Principal Investigator
      NAKANISHI Koichiro
    • Project Period (FY)
      1990 – 1992
    • Research Category
      Grant-in-Aid for Co-operative Research (A)
    • Research Field
      化学工学
    • Research Institution
      Kyoto University
  •  表面-分子相互作用系の電子状態とメカニズム解析Principal Investigator

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      1989
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Kyoto University
  •  Cluster Expansion of the Wavefunction Theory and its Applications

    • Principal Investigator
      HIRAO Kimihiko
    • Project Period (FY)
      1989 – 1990
    • Research Category
      Grant-in-Aid for General Scientific Research (B)
    • Research Field
      物理化学一般
    • Research Institution
      Nagoya University
  •  Theoretical Studies on the Dynamics of Clusters and Excited StatesPrincipal Investigator

    • Principal Investigator
      NAKATSUJI Hiroshi
    • Project Period (FY)
      1989 – 1990
    • Research Category
      Grant-in-Aid for General Scientific Research (B)
    • Research Field
      構造化学
    • Research Institution
      Kyoto University
  •  理論化学・計算化学の新展開

    • Principal Investigator
      笛野 高之
    • Project Period (FY)
      1988
    • Research Category
      Grant-in-Aid for Co-operative Research (B)
    • Research Field
      物理化学一般
    • Research Institution
      Osaka University
  •  表面-分子相互作用系の電子状態とメカニズム解析Principal Investigator

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      1988
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Kyoto University
  •  励起分子のポテンシャルとダイナミックスに関する理論的研究Principal Investigator

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      1988
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Kyoto University
  •  金属表面での化学吸着と触媒反応に関する新しい分子軌道法Principal Investigator

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      1987
    • Research Category
      Grant-in-Aid for General Scientific Research (C)
    • Research Field
      物理化学一般
    • Research Institution
      Kyoto University
  •  表面-分子相互作用系の電子状態とメカニズム解析Principal Investigator

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      1987
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Kyoto University
  •  励起分子のポテンシャルとダイナミックスに関する理論的研究Principal Investigator

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      1987
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Kyoto University
  •  機能材料の電子過程に基づく設計と構築

    • Principal Investigator
      井口 洋夫
    • Project Period (FY)
      1986
    • Research Category
      Grant-in-Aid for Co-operative Research (B)
    • Research Field
      工業物理化学
    • Research Institution
      Okazaki National Research Institutes
  •  無機材料設計のための電子論

    • Principal Investigator
      米沢 貞次郎
    • Project Period (FY)
      1986 – 1987
    • Research Category
      Grant-in-Aid for General Scientific Research (B)
    • Research Field
      無機工業化学
    • Research Institution
      Kyoto University
  •  金属表面の触媒反応の量子化学的研究Principal Investigator

    • Principal Investigator
      中辻 博
    • Project Period (FY)
      1986
    • Research Category
      Grant-in-Aid for General Scientific Research (C)
    • Research Field
      構造化学
    • Research Institution
      Kyoto University

All 2024 2023 2022 2021 2020 2019 2018 2017 2016 2012 2011 2010 2008 2007 2006 2005 2004 Other

All Journal Article Presentation Book

  • [Book] Frontiers of Quantum Chemistry2017

    • Author(s)
      Tomoo Miyahara and Hiroshi Nakatsuji
    • Publisher
      Splinger
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Book] "SAC-CI method applied to molecular spectroscopy" in "Theory and Applications of Computational Chemistry : The First 40 Years"2005

    • Author(s)
      M.Ehara, J.Hasegawa, H.Nakatsuji
    • Publisher
      Elsevier Science (in press)
    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Accurate Scaling Functions of the Scaled Schroedinger Equation. II. Variational Examination of the Correct Scaling Functions with the Free Complement Theory Applied to the Helium Atom2024

    • Author(s)
      Hiroshi Nakatsuji and Hiroyuki Nakashima
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 20 Issue: 9 Pages: 3749-3765

    • DOI

      10.1021/acs.jctc.4c00263

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23K23313, KAKENHI-PROJECT-23K26623
  • [Journal Article] Gaussian functions with odd power of r produced by the free complement theory2023

    • Author(s)
      Yusaku I. Kurokawa and Hiroshi Nakatsuji
    • Journal Title

      The Journal of Chemical Physics

      Volume: 159 Issue: 2

    • DOI

      10.1063/5.0155105

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23K23313
  • [Journal Article] Potential Energy Curves of the Low-Lying Five 1Σ+ and 1Π States of a CH+ Molecule Based on the Free Complement - Local Schroedinger Equation Theory and the Chemical Formula Theory2023

    • Author(s)
      Hiroyuki Nakashima and Hiroshi Nakatsuji
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 19 Issue: 19 Pages: 6733-6744

    • DOI

      10.1021/acs.jctc.3c00645

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23K23313, KAKENHI-PROJECT-23K26623
  • [Journal Article] Solving the Schrodinger equation of a planar model H4 molecule2023

    • Author(s)
      Hiroyuki Nakashima, Hiroshi Nakatsuji
    • Journal Title

      Chemical Physics Letters

      Volume: 815 Pages: 140359-140359

    • DOI

      10.1016/j.cplett.2023.140359

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23K23313, KAKENHI-PROJECT-23K26623
  • [Journal Article] Potential curves of the lower nine states of Li2 molecule: Accurate calculations with the free complement theory and the comparisons with the SAC/SAC-CI results2022

    • Author(s)
      Hiroshi Nakatsuji, Hiroyuki Nakashima
    • Journal Title

      The Journal of Chemical Physics

      Volume: 157 Issue: 9 Pages: 094109-094109

    • DOI

      10.1063/5.0101315

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23K23313
  • [Journal Article] Direct local sampling method for solving the Schroedinger equation with the free complement - local Schroedinger equation theory2022

    • Author(s)
      Hiroshi Nakatsuji, Hiroyuki Nakashima
    • Journal Title

      Chemical Physics Letters

      Volume: 806 Pages: 140002-140002

    • DOI

      10.1016/j.cplett.2022.140002

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23K23313
  • [Journal Article] X-ray photoelectron spectroscopy of Thymine and 5-Bromouracil studied by Symmetry-Adapted-Cluster Configuration-Interaction (SAC-CI) theory2022

    • Author(s)
      Yusaku I. Kurokawa, Hiroshi Nakatsuji, Misaki Hirato, Akinari Yokoya
    • Journal Title

      Chemical Physics Letters

      Volume: 805 Pages: 139957-139957

    • DOI

      10.1016/j.cplett.2022.139957

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20H04338, KAKENHI-PROJECT-23K23313
  • [Journal Article] Accurate scaling functions of the scaled Schroedinger equation2022

    • Author(s)
      Hiroshi Nakatsuji, Hiroyuki Nakashima, and Yusaku I. Kurokawa
    • Journal Title

      J. Chem. Phys.

      Volume: 156 Issue: 1 Pages: 014113-014113

    • DOI

      10.1063/5.0077495

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20K20295, KAKENHI-PROJECT-20K21182, KAKENHI-PROJECT-23K23313
  • [Journal Article] Inverse Hamiltonian method assisted by the complex scaling technique for solving the Dirac-Coulomb equation: Helium isoelectronic atoms2020

    • Author(s)
      Hiroyuki Nakashima, Hiroshi Nakatsuji
    • Journal Title

      Chemical Physics Letters

      Volume: 749 Pages: 137447-137447

    • DOI

      10.1016/j.cplett.2020.137447

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20K20295, KAKENHI-PROJECT-17H04867
  • [Journal Article] Solving the Schroedinger equation of the hydrogen molecule with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of Π symmetry2020

    • Author(s)
      Yusaku I. Kurokawa, Hiroyuki Nakashima, Hiroshi Nakatsuji
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 22 Issue: 24 Pages: 13489-13497

    • DOI

      10.1039/d0cp01492c

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20K20295, KAKENHI-PROJECT-17KT0103, KAKENHI-PROJECT-20K21182, KAKENHI-PROJECT-17H04867
  • [Journal Article] Solving the Schroedinger equation of atoms and molecules using one- and two-electron integrals only2020

    • Author(s)
      Hiroshi Nakatsuji, Hiroyuki Nakashima, Yusaku I. Kurokawa
    • Journal Title

      Physical Review A

      Volume: 101 Issue: 6

    • DOI

      10.1103/physreva.101.062508

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20K20295, KAKENHI-PROJECT-17H04867, KAKENHI-PROJECT-17KT0103
  • [Journal Article] Free complement sij-assisted rij theory: Variational calculation of the quintet state of a carbon atom2020

    • Author(s)
      Hiroyuki Nakashima and Hiroshi Nakatsuji
    • Journal Title

      Physical Review A

      Volume: 102 Issue: 5

    • DOI

      10.1103/physreva.102.052835

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20K20295, KAKENHI-PROJECT-20K21182, KAKENHI-PROJECT-17H04867
  • [Journal Article] Solving the Schroedinger Equation of Hydrogen Molecule with the Free-Complement Variational Theory: Essentially Exact Potential Curves and Vibrational Levels of the Ground and Excited States of Σ symmetry2019

    • Author(s)
      Yusaku I. Kurokawa, Hiroyuki Nakashima, and Hiroshi Nakatsuji
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 21 Issue: 12 Pages: 6327-6340

    • DOI

      10.1039/c8cp05949g

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-17KT0103, KAKENHI-PROJECT-16H02257, KAKENHI-PROJECT-20K20295
  • [Journal Article] Solving the Schroedinger equation with the free-complement chemical-formula theory: Variational study of the ground and excited states of Be and Li atoms2019

    • Author(s)
      Hiroshi Nakatsuji, Hiroyuki Nakashima
    • Journal Title

      The Journal of Chemical Physics

      Volume: 150 Issue: 4

    • DOI

      10.1063/1.5065565

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16H02257, KAKENHI-PROJECT-17H04867, KAKENHI-PROJECT-20K20295
  • [Journal Article] Light-Driven Proton, Sodium Ion, and Chloride Ion Transfer Mechanisms in Rhodopsins: SAC-CI Study2019

    • Author(s)
      Tomoo Miyahara, Hiroshi Nakatsuji
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 123 Issue: 9 Pages: 1766-1784

    • DOI

      10.1021/acs.jpca.8b10203

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16H02257, KAKENHI-PROJECT-20K20295
  • [Journal Article] Photoelectron spectrum of NO2-: SAC‐CI gradient study of vibrational‐rotational structures2019

    • Author(s)
      Tomoo Miyahara, Hiroshi Nakatsuji
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Issue: 2 Pages: 360-374

    • DOI

      10.1002/jcc.25608

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16H02257, KAKENHI-PROJECT-20K20295
  • [Journal Article] Solving the Schroedinger equation of atoms and molecules with the free-complement chemical-formula theory: First-row atoms and small molecules2018

    • Author(s)
      Hiroshi Nakatsuji, Hiroyuki Nakashima, and Yusaku I. Kurokawa
    • Journal Title

      The Journal of Chemical Physics

      Volume: 149 Issue: 11

    • DOI

      10.1063/1.5040377

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-17KT0103, KAKENHI-PROJECT-16H02257, KAKENHI-PROJECT-17H04867, KAKENHI-PROJECT-20K20295
  • [Journal Article] Solving the Schroedinger equation of hydrogen molecule with the free complement-local Schroedinger equation method: Potential energy curves of the ground and singly excited singlet and triplet states, Σ, Π, Δ, and Φ2018

    • Author(s)
      Hiroyuki Nakashima, Hiroshi Nakatsuji
    • Journal Title

      The Journal of Chemical Physics

      Volume: 149 Issue: 24

    • DOI

      10.1063/1.5060659

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16H02257, KAKENHI-PROJECT-17H04867, KAKENHI-PROJECT-20K20295
  • [Journal Article] Solving the Schroedinger equation of atoms and molecules: Chemical-formula theory, free-complement chemical-formula theory, and intermediate variational theory2018

    • Author(s)
      Hiroshi Nakatsuji, Hiroyuki Nakashima, and Yusaku I. Kurokawa
    • Journal Title

      The Journal of Chemical Physics

      Volume: 149 Issue: 11

    • DOI

      10.1063/1.5040376

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-17KT0103, KAKENHI-PROJECT-16H02257, KAKENHI-PROJECT-17H04867, KAKENHI-PROJECT-20K20295
  • [Journal Article] Accuracy of Td-DFT in the Ultraviolet and Circular Dichroism Spectra of Deoxyguanosine and Uridine2018

    • Author(s)
      Tomoo Miyahara and Hiroshi Nakatsuji
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 122 Issue: 1 Pages: 100-118

    • DOI

      10.1021/acs.jpca.7b09733

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16H02257, KAKENHI-PROJECT-15K05408, KAKENHI-PROJECT-20K20295
  • [Journal Article] Circular Dichroism Spectroscopy with the SAC-CI methodology: A ChiraSac Study2018

    • Author(s)
      Tomoo Miyahara and Hiroshi Nakatsuji
    • Journal Title

      Frontiers of Quantum Chemistry

      Pages: 21-47

    • DOI

      10.1007/978-981-10-5651-2_2

    • ISBN
      9789811056505, 9789811056512
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16H02257, KAKENHI-PROJECT-15K05408, KAKENHI-PROJECT-20K20295
  • [Journal Article] Solving the Schroedinger equations of organic and inorganic molecules by the K computer2017

    • Author(s)
      Hiroshi Nakatsuji, Hiroyuki Nakashima, Yusaku I. Kurokawa, and Tomoo Miyahara
    • Journal Title

      HPCI Research Report

      Volume: 2 Pages: 39-45

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Journal Article] Solving the Schroedinger equations of organic and inorganic molecules by the K computer2017

    • Author(s)
      Hiroshi Nakatsuji, Hiroyuki Nakashima, Yusaku I. Kurokawa, and Tomoo Miyahara
    • Journal Title

      HPCI Research Report

      Volume: 2 Pages: 39-45

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Journal Article] General coalescence conditions for the exact wave functions: Higher-order relations for Coulombic and non-Coulombic systems2016

    • Author(s)
      Yusaku I. Kurokawa, Hiroyuki Nakashima and Hiroshi Nakatsuji
    • Journal Title

      Advances in Quantum Chemistry

      Volume: 73 Pages: 59-79

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Journal Article] Solving the Schroedinger Equation of Harmonium Systems with the Free-Complement Local-Schroedinger-Equation method2016

    • Author(s)
      Yusaku I. Kurokawa and Hiroshi Nakatsuji
    • Journal Title

      Proceedings of the 16th International Conference on Computational and Mathematical Methods in Science and Engineering Costa Ballena (Rota)

      Volume: V Pages: 1427-1432

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Journal Article] Accurate solutions of the Schrodinger and Dirac equations of H2^+, HD^+, and HT^+: With and without Born-Oppenheimer approximation and under magnetic field2012

    • Author(s)
      A. Ishikawa, H. Nakashima, H. Nakatsuji
    • Journal Title

      Chemical Physics

      Volume: 401巻 Pages: 62-72

    • DOI

      10.1016/j.chemphys.2011.09.013

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Journal Article] Analytical evaluations of exponentially correlated unlinked one-center, three-and four-electron integrals2012

    • Author(s)
      C. Wang, P. Mei, Y. Kurokawa, H. Nakashima, H. Nakatsuji
    • Journal Title

      Physical Review A

      Volume: 85巻 Issue: 4

    • DOI

      10.1103/physreva.85.042512

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Journal Article] Relativistic free complement method for correctly solving the Dirac equation with the applications to hydrogen isoelectronic atoms2011

    • Author(s)
      H. Nakashima, H. Nakatsuji
    • Journal Title

      Theoretical Chemistry Accounts

      Volume: 129巻 Issue: 3-5 Pages: 567-574

    • DOI

      10.1007/s00214-011-0899-7

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Journal Article] Solving the Schrodinger and Dirac equations for a hydrogen atom in the Universe's strongest magnetic fields with the free complement method2010

    • Author(s)
      H.Nakashima, H.Nakatsuji
    • Journal Title

      The Astrophysical Journal

      Volume: 725 Pages: 528-533

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Journal Article] Solving the Schrodinger and Dirac equations for a hydrogen atom in the Universe's strongest magnetic fields with the free complement method2010

    • Author(s)
      H. Nakashima, H. Nakatsuji
    • Journal Title

      The Astrophysical Journal

      Volume: 725巻 Issue: 1 Pages: 528-533

    • DOI

      10.1088/0004-637x/725/1/528

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Journal Article] Excitation and Circular Dichroism Spectra of (-) - (3aS, 7aS)-2-chalcogena-trans-hydrindans (Ch=S, Se, Te): SAC and SAC-CI Calculations2008

    • Author(s)
      Y. Honda, A. Kurihara, M. Hada, H. Nakatsuji
    • Journal Title

      J. Comp. Chem. 29

      Pages: 612-621

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Vibration-induced suppression of valence-Rydberg mixing in the 01s→ nssigma Rydberg series in N202008

    • Author(s)
      T. Tanaka, M. Hoshino, H. Kato, M. Ehara, N. Yamada, R. Fukuda, H. Nakatsuji, Y. Tamenori, J.R. Harries, G. Prumper, H. Tanaka, K. Ueda
    • Journal Title

      Phys. Rev. A. 77

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Formulation and Implementation of Direct Algorithm for the Symmetry Adapted Cluster (SAC) and Symmetry Adapted Cluster-Configuration Interaction (SAC-CI) Method2008

    • Author(s)
      R. Fukuda and H. Nakatsuji
    • Journal Title

      J. Chem. Phys. 128

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Mechanism of the Palladium-Catalyzed Redioselective Silaboration of Allene: Theoretical Study2008

    • Author(s)
      Y. Abe, K. Kuramoto, M. Ehara, H. Nakatsuji, M. Suginome, M. Murakami, Y. Ito
    • Journal Title

      Organometallics (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Electronic excitations of fluoroethylene2007

    • Author(s)
      S. Arulmozhiraja, M. Ehara, H. Nakatsuji
    • Journal Title

      J. Chem. Phys. 126

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Red Light in Chemiluminescence and Yellow-green Light in Bioluminescence: Color-tuning Mechanism of Firefly, Photinus pyralis, studied by the SAC-CI method2007

    • Author(s)
      N. Nakatani, J. Hasegawa, H Nakatsuji
    • Journal Title

      J. Am. Chem. Soc. 129

      Pages: 8756-8765

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Symmetry and vibrationally resolved absorption spectra near the O K edge of N20: experiment and theory2007

    • Author(s)
      T. Tanaka, R. Feifel, H. Tanaka, M. Hoshino, M. Kitajima, L. Karlsson, K. Ueda, M. Ehara, R. Fukuda, R. Tamaki, H. Nakatsuji
    • Journal Title

      Chem. Phys. Lett. 435

      Pages: 182-187

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Solving the Schrodinger Equation of Atoms and Molecules without Analytical Integration Based on the Free Iterative-Complement-Interaction (ICI) Wave Function2007

    • Author(s)
      H. Nakatsuji, H. Nakashima, Y. Kurokawa, and A. Ishikawa
    • Journal Title

      Phys. Rev. Lett. 99

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Investigation of the electronic spectra and excited state geometries of poly-para-phenylene vinylene and poly-para-phenylene by symmetry adapted cluster configuration interaction (SAC-CI) method2007

    • Author(s)
      B. Saha, M. Ehara, H. Nakatsuji
    • Journal Title

      J. Phys. Chem. A 111

      Pages: 5473-5481

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Solving the Schrodinger Equation for Helium Atom and its Isoelectronic Ions with the Free Iterative Complement Interaction (ICI)Method2007

    • Author(s)
      H. Nakashima and H. Nakatsuji
    • Journal Title

      J. Chem. Phys. 127

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Excited States of GFP Chromophore and Active Site Studied by the SAC-CI method: Effect of Protein-environment and Mutations2007

    • Author(s)
      J. Hasegawa, K. Fujimoto, B. Swerts, T. Miyahara, and H. Nakatsuji
    • Journal Title

      J. Comp. Chem. 28

      Pages: 2443-2452

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Ground and Excited States of Singlet, Cation Doublet, and Anion Doublet States of o-Benzoquinone: A Theoretical Study2007

    • Author(s)
      Y. Honda, M. Hada, M. Ehara, H. Nakatsuji
    • Journal Title

      J. Phys. Chem. A 111

      Pages: 2634-2639

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Vibrationally resolved C and 01s photoelectron spectra of carbon dioxide2007

    • Author(s)
      T. Hatamoto, M. Matsumoto, X. -J. Liu, K, Ueda, M. Hoshino, K. Nakagawa, T. Tanaka, H. Tanaka, M. Ehara, R. Tamaki, H. Nakatsuji
    • Journal Title

      J. Electron Spectrosc. Relat. Pheonom. 155

      Pages: 54-57

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] SAC (symmetry adapted cluster)/SAC-CI (configuration interaction) methodology extended to giant molecular systems: ring molecular crystals2007

    • Author(s)
      H. Nakatsuji, T. Miyahara, and R. Fukuda
    • Journal Title

      J. Chem. Phys. 126

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Vibrationally resolved central and terminal nitrogen K-shell photoelectron spectra of the dinitrogen oxide molecule2007

    • Author(s)
      M. Ehara, R. Tamaki, H. Nakatsuji, R. R. Lucchese, J. Soderstrom, T. Tanaka, M. Hoshino, M. Kitajima, H. Tanaka, A. De Fanis, K. Ueda
    • Journal Title

      Chem. Phys. Lett. 438

      Pages: 14-19

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] SAC-CI Theoretical Study on the Excited States of Lumiflavin: Structure, Excitation Spectrum, and Solvation Effect2007

    • Author(s)
      J. Hasegawa, S. Bureekaew, and H. Nakatsuji
    • Journal Title

      J. Photochem. Photobiology A: Chemistry 189

      Pages: 205-210

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Theoretical Studies on the Color-Tuning Mechanism in Retinal Proteins2007

    • Author(s)
      K. Fujimoto, S. Hayashi, J. Hasegawa, and H. Nakatsuji
    • Journal Title

      J. Chem. Theory Comput. 3

      Pages: 605-618

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Active-space symmetry-adapted-cluster configuration-interaction for high accuracy calculations of potential energy surfaces of radicals2007

    • Author(s)
      Y. Ohtsuka, P. Piecuch, J. R. Gour, M. Ehara, H. Nakatsuji,
    • Journal Title

      J. Chem. Phys. 126

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Coupling between substituents as a function of cage structure. Synthesis and valence ionized states of bridgehead disubstituted parent and hexafluorinated bicyclo [1.1.1] pentane derivatives, C5X6Y22007

    • Author(s)
      M. Ehara, S. Fukawa, H. Nakatsuji, D. David, E.Z. Pinkhassik, M. Apostol, J. Michl
    • Journal Title

      Chemistry-An Asian Journal 2

      Pages: 1007-1019

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Excited and ionized states of ozone studied by the MEG (multi-exponentially generated)/EX (excited)-MEG method2007

    • Author(s)
      Y. Ohtsuka, J. Hasegawa, and H. Nakatsuji
    • Journal Title

      Chem. Phys. 322

      Pages: 262-270

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra2006

    • Author(s)
      B. Saha, M. Ehara, H. Nakatsuji
    • Journal Title

      J. Chem. Phys. 125

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Electronic Circular Dichroism Spectrum of Uridine Studied by the SAC-CI method2006

    • Author(s)
      S. Bureekaew, J. Hasegawa, H. Nakatsuji
    • Journal Title

      Chem. Phys. Lett. 425

      Pages: 367-371

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Inner-Shell Ionizations and Satellites Studied by the Open-Shell Reference Symmetry-Adapted Cluster/Symmetry-Adapted Cluster Configuration-Interaction Method2006

    • Author(s)
      Y.Ohtsuka, H.Nakatsuji
    • Journal Title

      J. Chem. Phys. 124

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Vibrationally resolved C and O 1s photoelectron spectra of carbon monoxide2006

    • Author(s)
      M. Matsumoto, K. Ueda, E. Kukk, H. Yoshida, T. Tanaka, M. Kitajima, H. Tanaka, Y. Tamenori, K. Kuramoto, M. Ehaza, H. Nakatsuji
    • Journal Title

      Chem. Phys. Lett. 417

      Pages: 89-93

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] On the reversible O2 binding of the Fe-porphyrin complex2006

    • Author(s)
      H. Nakashima, J. Hasegawa, H. Nakatsuji
    • Journal Title

      J. Comp. Chem. 27

      Pages: 426-433

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Theoretical Fine Spectroscopy with SAC-CI Method : Outer and Inner-Valence Ionization Spectra of Furan,Pyrrole,and Thiophene2006

    • Author(s)
      M.Ehara, Y.Ohtsuka, H.Nakatsuji, M.Takahashi, Y.Udagawa
    • Journal Title

      J.Chem.Phys. 122

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Cls and O 1s photoelectron satellite spectra of CO with the symmetry-dependent vibrational excitations2006

    • Author(s)
      M. Ehara, K. Kuramoto, H. Nakatsuji, M. Hoshino, T. Tanaka, M. Kitajima, H. Tanaka, Y. Tamenori, A. De Fanis, K. Ueda
    • Journal Title

      J. Chem. Phys. 125

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Electromic Spectra and Photodissociation of Vinyl Chloride-A SAC-CI study2006

    • Author(s)
      S.Arulmozhiraja, R.Fukuda, M.Ehara, H.Nakatsuji
    • Journal Title

      J. Chem. Phys. 124

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Electronic spectra and photodissociation of vinyl chloride-A SAC-CI study2006

    • Author(s)
      S. Arulmozhiraja, R. Fukuda, M. Ehara, H. Nakatsuji
    • Journal Title

      J. Chem. Phys. 124

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] High resolution O 1s photoelectron satellite spectrum of H_2O2006

    • Author(s)
      R. Sankari, M. Ehaza, H. Nakatsuji, A. De Fanis, S. Aksela, S. L. Sorensen, M. N. Piancastelli, K. Ueda
    • Journal Title

      Chem. Phys. Lett. 422

      Pages: 51-57

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Symmetry-dependent vibrational excitation in N 1s photoionization of N_2: experiment and theory2006

    • Author(s)
      M. Ehara, H. Nakatsuji, M. Matsumoto, T. Hatamoto, X. -J. Liu, T. Lischke, G. Pruemper, T. Tanaka, C. Makochekanwa, M. Hoshino. H. Tanaka, J. R. Harries, Y. Tamenori, K. Ueda
    • Journal Title

      J. Chem. Phys. 124

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] C_4Cl: Bent or linear?2006

    • Author(s)
      S. Arulmozhiraja, M. Ehara, H. Nakatsuji
    • Journal Title

      J. Chem. Phys. 125

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Valence Ionized States with Low-lying Satellites : n-π^* and π-π^* Transitions in 4π-Electron Molecules2006

    • Author(s)
      M.Ehara, M.Nakata, H.Nakatsuji
    • Journal Title

      Mol. Phys. (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] On the O2 binding of Fe-porphyrin, Fe-porphycene, and Fe-corrphycene complexes2006

    • Author(s)
      H. Nakashima, J. Hasegawa, H. Nakatsuji
    • Journal Title

      J. Comp. Chem. 27

      Pages: 1363-1372

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] SAC and SAC-CI Calculations of Excitation and Circular Dichroism Spectra of Straight-Chain and Cyclic Dichalcogens2006

    • Author(s)
      J. Seino, Y. Honda, M. Hada, H. Nakatsuji
    • Journal Title

      J. Phys. Chem. A 110

      Pages: 10053-10062

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study2006

    • Author(s)
      K. Fujimoto, J. Hasegawa, S. Hayashi, H. Nakatsuji
    • Journal Title

      Chem. Phys. Lett. 432

      Pages: 252-256

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] On the Reversible o_2 birding of the Fe-porphyrin complex2006

    • Author(s)
      H.Nakashima, J.Hasegawa, H.Nakatsuji
    • Journal Title

      J. Comp. Chem. 27

      Pages: 426-433

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Vibrationally Resolved C and O ls Photoelectron Spectra of Carbon Monoxide2006

    • Author(s)
      M.Matsumoto, K.Ueda, E.Kukk, H.Yoshida, T.Tanaka, M.Kitajima, H.Tanaka, Y.Tamenori, K.Kuramoto, M.Ehara, H.Nakatsuji
    • Journal Title

      Chem. Phys. Lett. 417

      Pages: 89-93

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Inner-Shell Ionizations and Satellites Studied by the Open-Shell Reference (OR) Symmetry-Adapted Cluster (SAC)/SAC Configuration Interaction (CI)2006

    • Author(s)
      Y. Ohtsuka, H. Nakatsuji
    • Journal Title

      J. Chem. Phys. 124

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Symmetry-Resolved Vibrational Spectra of Carbon K-shell Photoelectron Satellites in Carbon Monoxide : Experiment and Theory2005

    • Author(s)
      K.Ueda, M.Hoshino, T.Tanaka, M.Kitajima, H.Tanaka, A.De Fanis, Y.Tamenori, M.Ehara, F.Oyagi, K.Kuramoto, H.Nakatsuji
    • Journal Title

      Phys.Rev.Lett. 94

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Excited States of Porphyrin Isomers and Porphycene Derivatives : A SAC-CI Study2005

    • Author(s)
      J.Hasegawa, K.Takata, T.Miyahara, S.Neya, M.J.Frisch, H.Nakatsuji
    • Journal Title

      J.Phys.Chem.A. (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Excited States of Porphyrin Isomers and Porphycene Derivatives : A SAC-CI Study2005

    • Author(s)
      J.Hasegawa, K.Takata, T.Miyahara, S.Neya, M.J.Frisck, H.Nakatsuji
    • Journal Title

      J.Phys.Chem.S 109

      Pages: 3187-3200

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Relativistic Configuration interaction and Coupled Cluster Methods Using Four-component Spinors : Magnetic shielding constant of HX and CH_3X (X=F,Cl,Br,I)2005

    • Author(s)
      M.Kato, M.Hada, R.Fukuda, H.Nakatsuji
    • Journal Title

      Chem.Phys.Lett. (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] SAC-CI theoretical Inverstigation on Electronic Structure of Fluorene-Thiophene Oligomers2005

    • Author(s)
      P.Poolmee, S.Hannongbua, M.Ehara, H.Nakatsuji
    • Journal Title

      Polymer 46

      Pages: 6474-6484

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Aza-substitution Effect on the Q-band Excitations of Free-base Porphin,Chlorin,and Bacteriochlorin : SAC=CI Theoretical Study2005

    • Author(s)
      J.Hasegawa, T.Kimura, H.Nakatsuji
    • Journal Title

      J.Por.Phtha. 9

      Pages: 305-305

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Outer-and inner-valence ionization spectra of CO and N_2 : SAC-CI general-R Study2005

    • Author(s)
      M.Ehara, M.Ishida, H.Nakatsuji
    • Journal Title

      Collection of Czechoslovak Chemical Communications 70

      Pages: 881-904

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] C1s and O1s photoelectron spectra of formaldehyde with satellites : theory and experiment2005

    • Author(s)
      K.Kuramoto, M.Ehara, H.Nakatsuji et al.
    • Journal Title

      J.Electron Spectrosc.Relat.Pheonom. 142

      Pages: 253-259

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Theoretical fine spectroscopy with SAC-CI general-R method : First-row K-shell ionizations and their satellites2005

    • Author(s)
      K.Kuramoto, M.Ehara, H.Nakatsuji
    • Journal Title

      J.Chem.Phys. 122

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Iterative CI general singles and doubles (ICIGSD) method for calculating the exact wave functions of the ground and excited states of molecules.2005

    • Author(s)
      H.Nakatsuji, M.Ehara
    • Journal Title

      J.Chem.Phys. (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] General Method of Solving the Schrodinger Equation of Atoms and Molecules2005

    • Author(s)
      H.Nakatsuji
    • Journal Title

      Phys. Rev. A 72

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Theoretical surface spectroscopy of NO on Pt(111) surface with DAM and SAC-CI method2005

    • Author(s)
      H.Nakatsuji, N.Matsumune, K.Kuramoto
    • Journal Title

      J.Chem.Theo.Comp. (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Quasi-Relativistic Theory for the Magnetic Shielding Constant.III. Quasi-Relativistic Second-Order Moller Plesset Perturbation Theory and its Application to Tellurium Compounds2005

    • Author(s)
      R.Fukuda, H.Nakatsuji
    • Journal Title

      J. Chem. Phys. 123

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] On the O2 Binding of Fe-Porphyrin,Fe-Porphycene and Fe-Corphycene complexes2005

    • Author(s)
      H.Nakashima, J.Hasegawa, H.Nakatsuji
    • Journal Title

      J.Comp.Chem. (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Free ICI(Iterative Complement Interaction)Calculations of Hydrogen Molecule2005

    • Author(s)
      Y.Kurokawa, H.Nakashima, H.Nakatsuji
    • Journal Title

      Phys. Rev. A 72

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Theoretical Studies on Magnetic Circular Dichroism by the Finite Perturbation Method and Relativistic Corrections2005

    • Author(s)
      Y.Honda, M.Hada, M.Ehara, H.Nakatsuji
    • Journal Title

      J. Chem. Phys. 123

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Theoretical Surface Spectroscopy of NO on Pt(111)Surface with DAM(dipped adcuster model) and SAC-CI(symmetry-adapted-cluster configuration-interaction)Method2005

    • Author(s)
      H.Nakatsuji, N.Matsumura, K.Kuramoto
    • Journal Title

      J.Chem.Theor.Comp. 1

      Pages: 239-247

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Analytically Solving Relativistic Dirac-Coulomb Equation for Atoms and Molecules2005

    • Author(s)
      H.Nakatsuji, H.Nakashima
    • Journal Title

      Phys. Lev. Leyy. 95

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Structure of Phytochromobilin in the Pr and Pfr forms : SAC-CI theoretical study2005

    • Author(s)
      J.Hasegawa, M.Issiki, K.Fujimoto, H.Nakatsuji
    • Journal Title

      Chem.Phys.Lett. 410

      Pages: 90-93

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Mechanism of Color-Tuning in Retinal Proteins : SAC-CI and QM/MM Study2005

    • Author(s)
      K.Fujimoto, J.Hasegawa, S.Hayashi, S.Kato, H.Nakatsuji
    • Journal Title

      Chem. Phys. Lett. 414

      Pages: 239-242

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Mechanism of color tuning in retinal proteins : SAC-CI and QM/MM study2005

    • Author(s)
      K.Fujimoto, J.Hasegawa, S.Hayashi, S.Kato, H.Nakatsuji
    • Journal Title

      Chem.Phys.Lett. (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Electronic Circular Dichroism Spectrum of Uridine Studied by the SAC-CI method2005

    • Author(s)
      Sareeya Bureekaew, Jun-ya Hasegawa, Hiroshi Nakatsuji
    • Journal Title

      Chem.Phys.Letters (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Generalization of the Projection Space Improves the SAC-SD'symmetry-adapted cluster-singles and doubles) Method in Bond-Breaking Systems2005

    • Author(s)
      J.Hasegawa, H.Nakatsuji
    • Journal Title

      Chem. Letters 34

      Pages: 1356-1357

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Relativistic Contiguration Interaction and Coupled Cluster Methods Using Four-Component Spinors : Magnetic Shielding Constants of HX and CH_3X(X=F,CI,Br,I)2005

    • Author(s)
      M.Kato, M.Hada, R.Fukuda, H.Nakatsuji
    • Journal Title

      Chem.Phys.Lett. 408

      Pages: 1150-156

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Excited States and Electron-transfer Mechanism in the Photosynthetic Reaction Center of Rhodobactor sphaeroides : SAC-CI Theoretical Study2005

    • Author(s)
      J.Hasegawa, H.Nakatsuji
    • Journal Title

      Chemistry Letters 34

      Pages: 1242-1243

    • NAID

      130004424023

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Aza-substitution effect on the Q-band excitations of free-base porphin, chlorin, and bacteriochlorin : SAC-CI theoretical study2005

    • Author(s)
      J.Hasegawa, T.Kimura, H.Nakatsuji
    • Journal Title

      Journal of Porphyrins and Phthalocyanines (in press)

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Scaled Schrodinger Equation and the Exact Wave Function2004

    • Author(s)
      H.Nakatsuji
    • Journal Title

      Phys.Rev.Lett. 93

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Generalized-UHF theory for the magnetic properties with quasi-relativistic Hamiltonian2004

    • Author(s)
      R.Fukuda, M.Hada, H.Nakatsuji
    • Journal Title

      Recent advances in computational chemistry 5

      Pages: 191-220

    • Data Source
      KAKENHI-PROJECT-14GS0217
  • [Journal Article] Solving the Schrodinger Equation of Hydrogen Molecular Ion in the Magnetic Field with the Free Complement Method

    • Author(s)
      A.Ishikawa, H.Nakashima, H.Nakatsuji
    • Journal Title

      Proceedings of QSCP-XVI

      Volume: (In press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Journal Article] Accurate solutions of the Schrodinger and Dirac equations of H_2^+, HD^+, and HT^+ : With and without Born-Oppenheimer approximation and under magnetic field

    • Author(s)
      A.Ishikawa, H.Nakashima, H.Nakatsuji
    • Journal Title

      Chemical Physics

      Volume: (In press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Journal Article] Solving the Schrodinger equation of hydrogen molecular ion in the magnetic field with the free complement method

    • Author(s)
      A. Ishikawa, H. Nakashima, H. Nakatsuji
    • Journal Title

      Proceedings of QSCP-XVI

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Journal Article] Relativistic free complement method for correctly solving the Dirac equation with the applications to hydrogen isoelectronic atoms

    • Author(s)
      H.Nakashima, H.Nakatsuji
    • Journal Title

      Theoretical Chemistry Accounts

      Volume: (In press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Presentation] シュレーディンガー解に基づく量子化学の建設2023

    • Author(s)
      中辻 博
    • Organizer
      第17回分子科学討論会
    • Data Source
      KAKENHI-PROJECT-23K23313
  • [Presentation] Quantum chemistry with accurate solutions of the Schroedinger equation2023

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      17th-ICQC Satellite Meeting on Strong Correlation in Molecules, Znojmo, Czech Republic
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K23313
  • [Presentation] Quantum chemistry with accurate solutions of the Schroedinger equation2023

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      The 5th Conference of Theory and Applications of Computational Chemistry (TACC), Sapporo
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K23313
  • [Presentation] 自由完員関数理論の基礎とその新しい展開2023

    • Author(s)
      中辻 博
    • Organizer
      第25回理論化学討論会
    • Data Source
      KAKENHI-PROJECT-23K23313
  • [Presentation] Quantum chemistry with accurate solutions of the Schroedinger equation2023

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      17th International Congress of Quantum Chemistry (17th-ICQC), Bratislava, Slovakia
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K23313
  • [Presentation] Recent progress of the free-complement theory for solving the Schroedinger quation2021

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      Pacifichem 2021 (The 2021 International Chemical Congress of Pacific Basin Societies)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Keiji Morokuma: His active life for chemistry and for everything2021

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      Pacifichem 2021 (The 2021 International Chemical Congress of Pacific Basin Societies)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Free-Complement theory for solving the Schroedinger equation of atoms and molecules2021

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      ACS Fall 2021 (Prominent Ideas in Quantum Chemistry)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Scaled Schroedinger equation and the accurate and efficient methodology for solving the Schroedinger equation formulated therefrom2020

    • Author(s)
      Hiroshi Nakatsuji and Hiroyuki Nakashima
    • Organizer
      Lowdin Lectures - a 60th Anniversary Celebration
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] シュレーディンガー方程式の正確な解法に基づく新しい量子化学の建設2019

    • Author(s)
      中辻 博、中嶋 浩之、黒川 悠索
    • Organizer
      第22回理論化学討論会(札幌)
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] シュレーディンガー方程式の正確な解法に基づく新しい量子化学の建設2019

    • Author(s)
      中辻 博、中嶋 浩之、黒川 悠索
    • Organizer
      第13回分子科学討論会(名古屋)
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Solving the Schroedinger equation for doing chemistry easier2019

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      The University of Utah (Special lecture)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Solving the Schroedinger equation for doing chemistry easier2019

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      The University of Utah (Special lecture)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] 量子生命科学への量子化学によるアプローチ2019

    • Author(s)
      中辻 博
    • Organizer
      量子生命科学 第1回大会(東京大学弥生講堂)
    • Invited
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Free-Complement Chemistry-Formula (FC-CF) Theory2018

    • Author(s)
      中辻 博
    • Organizer
      第12回分子科学討論会
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Free-Complement Chemistry-Formula (FC-CF) Theory2018

    • Author(s)
      中辻 博,中嶋 浩之,黒川 悠索
    • Organizer
      第12回分子科学討論会
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] Free Complement (FC) Theory as a General Electronic Structure Theory2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      Understanding Chemistry and Biochemistry with Conceptual Models (16th ICQC Satellite meeting)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Special Guest Lecture2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      Gaussian Workshop - Introduction to Guassin: Theory and Practice -
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Special Guest Lecture2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      Gaussian Workshop - Introduction to Guassin: Theory and Practice -
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] Solving the Schroedinger equation of atoms and molecules with the free complement theory, FC-CF theory: exact and variational theories2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      255th ACS meeting, New Orleans, LA., Mar 18-22 (2018)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Recent Developments of the Free Complement (FC) Theory2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      16th International Congress of Quantum Chemistry (ICQC)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Free Complement (FC) Theory as a General Electronic Structure Theory2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      Understanding Chemistry and Biochemistry with Conceptual Models (16th ICQC Satellite meeting)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] Recent Developments of the Free Complement (FC) Theory2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      16th International Congress of Quantum Chemistry (ICQC)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] General electronic structure theory covering exact and variational solutions of the Schroedinger equation2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      7th JCS Symposium
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] Solving the Schroedinger equation of atoms and molecules with the free complement theory, FC-CF theory: exact and variational theories2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      255th ACS meeting, New Orleans, LA., Mar 18-22 (2018)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] General electronic structure theory covering exact and variational solutions of the Schroedinger equation2018

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      7th JCS Symposium
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Compact valence bond wave functions that leads to the exact solution of the Schroedinger equation2017

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      VB-CI workshop, Institute Henri Poincarre, Paris, France, Mar. 27-30 (2017)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Compact valence bond wave functions that leads to the exact solution of the Schroedinger equation2017

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      VB-CI workshop, Institute Henri Poincarre, Paris, France, Mar. 27-30 (2017)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] Plenary talk for WATOC 2016 Schroedinger medal: Exact general theory for solving Schroedinger equations of atoms and molecules: Free-complement theory and applications2017

    • Author(s)
      Hiroshi Nakatsuji (2016 Schroedinger medal of WATOC: For the discovery and development of general methods of solving the Schroedinger equation of atoms and molecules)
    • Organizer
      11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017), Gasteig Cultural Center, Munich, Germany, Aug. 27- Sep. 1 (2017)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Solving the Schroedinger equation of atoms and molecules with local free complement theory - Two aspects of the theory -2017

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      The Eighth Asia-Pacific Conference on Theoretical and Computational Chemistry APCTCC-8, Victor Menezes Convention Centre, Indian Institute of Technology, Mumbai, India, Dec. 15-17 (2017)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] Plenary talk for WATOC 2016 Schroedinger medal: Exact general theory for solving Schroedinger equations of atoms and molecules: Free-complement theory and applications2017

    • Author(s)
      Hiroshi Nakatsuji (2016 Schroedinger medal of WATOC: For the discovery and development of general methods of solving the Schroedinger equation of atoms and molecules)
    • Organizer
      11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017), Gasteig Cultural Center, Munich, Germany, Aug. 27- Sep. 1 (2017)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] exactな量子化学理論の構築2017

    • Author(s)
      中辻 博
    • Organizer
      スーパーコンピュータワークショップ2016「これまでの理論・計算科学を振り返り今後を展望する
    • Place of Presentation
      自然科学研究機構, 岡崎コンファレンスセンター、岡崎
    • Year and Date
      2017-02-01
    • Invited
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] Solving the Schroedinger equation of atoms and molecules with local free complement theory - Two aspects of the theory -2017

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      The Eighth Asia-Pacific Conference on Theoretical and Computational Chemistry APCTCC-8, Victor Menezes Convention Centre, Indian Institute of Technology, Mumbai, India, Dec. 15-17 (2017)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-20K20295
  • [Presentation] Compact valence bond wave functions that leads to the exact solution of the Schroedinger equation2017

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      VB-NonorCI workshop
    • Place of Presentation
      Institute Henri Poincarré, Paris, France
    • Year and Date
      2017-03-27
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] Formulation of Free-Complement Valence Bond Method for Solving the Schroedinger Equation of Atoms and Molecules2016

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      ISTCP IX 2016
    • Place of Presentation
      Alerus Center, Grand Forks, ND, USA
    • Year and Date
      2016-07-17
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] Free-Complement Valence-Bond Theory for Solving the Schroedinger Equation of Molecules2016

    • Author(s)
      Hiroshi Nakatsuji
    • Organizer
      Workshop on Current Trends and Future Directions in Relativistic Many Electron Theories
    • Place of Presentation
      Tokyo Institute of Technology, Ookayama, Tokyo, Japan
    • Year and Date
      2016-09-26
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] 量子力学原理と化学概念を融合する正確な予言的量子化学の構築2016

    • Author(s)
      中辻 博
    • Organizer
      第10回分子科学討論会2016神戸
    • Place of Presentation
      神戸ファッションマート、神戸
    • Year and Date
      2016-09-13
    • Invited
    • Data Source
      KAKENHI-PROJECT-16H02257
  • [Presentation] Solving the Schrodinger and Dirac-Coulomb equations : Applications to a few-electron atoms and molecules2011

    • Author(s)
      H.Nakashima, H.Nakatsuji
    • Organizer
      14th Asian Chemical Congress 2011 (14th ACC)
    • Place of Presentation
      Bangkok (Thailand)
    • Year and Date
      2011-09-06
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Presentation] Solving the Schrodinger and Dirac-Coulmb equations : Applications to a few-electron atoms and molecules2011

    • Author(s)
      H. Nakashima, H. Nakatsuji
    • Organizer
      14th Asian Chemical Congress 2011(14th ACC)
    • Place of Presentation
      Bangkok(Thailand)
    • Year and Date
      2011-09-06
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Presentation] Solving the Schrodinger and Dirac-Coulmb equations with and without magnetic fields2011

    • Author(s)
      H. Nakashima, H. Nakatsuji
    • Organizer
      XVIth International Workshop on Quantum Systems in Chemistry and Physics(16th QSCP)
    • Place of Presentation
      Kanazawa(Japan)
    • Year and Date
      2011-09-15
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Presentation] Solving the Schrodinger and Dirac-Coulomb equations with and without magnetic fields2011

    • Author(s)
      H.Nakashima, H.Nakatsuji
    • Organizer
      XVIth International Workshop on Quantum Systems in Chemistry and Physics (16th QSCP)
    • Place of Presentation
      Kanazawa (Japan)
    • Year and Date
      2011-09-15
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Presentation] Free Complement法によるディラック-クーロン方程式の解法に対する考察と最近の進展2011

    • Author(s)
      中嶋浩之,中辻博
    • Organizer
      第14回理論化学討論会
    • Place of Presentation
      岡山
    • Year and Date
      2011-05-14
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Presentation] Solving the Schrodinger and Dirac-Coulomb equations2010

    • Author(s)
      H.Nakashima, H.Nakatsuji
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      Honolulu (USA)
    • Year and Date
      2010-12-18
    • Data Source
      KAKENHI-PROJECT-22750027
  • [Presentation] Solving the Schrodinger and Dirac-Coulmb equations2010

    • Author(s)
      H. Nakashima, H. Nakatsuji
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      Honolulu(USA)
    • Year and Date
      2010-12-18
    • Data Source
      KAKENHI-PROJECT-22750027
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