Nakatsuji Hiroshi 中辻博

… Alternative Names

Researcher Number	90026211
Other IDs
External Links
Affiliation (Current)	2021: 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 – 2020: 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
Review Section/Research Field	Principal Investigator Physical chemistry / 構造化学 / 工業物理化学 / 物理化学一般 / 工業物理化学・複合材料 / Chemistry / Physical chemistry / Physical chemistry, Functional solid state chemistry, and related fields Except Principal Investigator 物理化学一般 / Physical chemistry … More
Keywords	Principal Investigator SAC / SAC-CI法 / 量子化学 / 触媒作用 / 励起分子 / 励起状態 / Dipped Adcluster Model / 電子状態 / STM(走査型トンネル顕微鏡) / 相対論的量子化学 … More Except Principal Investigator SAC-CI法 / 分子軌道法 / 理論化学 / 第一原理分子動力学法 / 化学吸着 / 表面反応機構 / 格子振動の非調和性 / 有機強磁性体 / グラファイト / 励起状態 / 分子設計 / 計算化学 / 溶媒効果 / 反応動力学 / 化学反応理論 / 第一原理分子動力学 / 構造安定性 / 衝突誘起光吸収 / 高配位化合物 / 縮合多環芳香族炭化水素 / π電子構造 / 超伝導 / 光誘起相転移 / 高温超伝導体 / 同位元素効果 / フラーレン / コロイド懸濁液 / 金属クラスター / 金属表面反応 / 触媒反応 / π電子系クラスター / 反応経路解析 / 理論触媒設計 / 銀触媒 / Dipped Adcluster Model(DAM) / エポキシ化反応 / スーパーオキソ種 / 面依存性 / 強磁場科学 / シュレーディンガー方程式 / ディラック方程式 / 中性子星 / マグネター / 機能材料 / 物質構築 / 無機材料 / 電子論 / 触媒理論 / プラチナ / ダングリンボンド / 化学シフト / 化学相互作用 / 励起電子状態 / ポテンシャルエネルギー曲面 / 分子集合体 / クラスタ-展開法 / SAC法 / SACーCI法 / 開殻系SAC法 / 多配置SAC法 / 開殻系 SAC法 / 多配置 SAC法 / 電子状態理論 / 電子相関問題 / electron cusp条件 / 電子間の座標をあらわに含む理論 / Cluster Expansion / SAC (Symmetry Adapted Cluster) Theory / SAC-CI Theory / Correlation Energy / Multi-Reference SAC Theory / Analytic Derivative Theory / Hellmann-Feynman Theorem / ポテンシャル面 / 遷移状態構造 / 遷移金属化合物 / 高分子 / 非経験的分子軌道法 / 素反応過程 / 触媒作用 / 電子構造論 / 軌道相互作用 / 遷移金属錯体 / ファンデルワ-ルス錯体 / イオンチャネル / 電子構造理論 / 反応設計 / 反応の遷移状態 / 軌道相互作用理論 / 遷移金属錯体触媒 / 励起分子の電子構造 / 化学反応性理論 / Theory of Reactions / MO Theory / Potential Surfaces / Transition Structures / Reaction Dynamics / Solvent Effect / Transition Metal Complexes / Polymers / 分子工学 / 分子集団設計 / 計算機シミュレーション / 分子工業 / 計算機シミュレ-ション / Molecular Engineering / Molecular Design / Molecular Ensemble Design / Computer Simulation / Theory of Chemical Reaction / Computational Chemistry / Theoretical Chemistry / 表面科学 / 表面電子励起 / 反応素過程 / 光励起脱離 / 非平衡原子線・分子線 / 非熱的過程 / 理論と実験の共同研究 / 非断熱過程 / 理論と実験 / 表面反応 / 国際会議 / プロシ-ディングス / レーザー誘起脱離 / 反応選択性 / 光分解 / 励起状態の寿命 / スピン偏極原子線 / 電子励起状態 / surface science / surface electronic excitation / elementary surface reaction / photostimulated desorption / non-equilibrium atomic and molecular beams / non-thermal process / collaboration between theory and experiment Less

Formulation of an accurately predictive relativistic quantum chemistryPrincipal InvestigatorOngoing
- Principal Investigator
  
  中辻博
- 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 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] 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
- DOI
  10.1016/j.cplett.2020.137447
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K20295, 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 Π symmetry2020
- Author(s)
  Yusaku I. Kurokawa, Hiroyuki Nakashima, Hiroshi Nakatsuji
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 22 Pages: 13489-13497
- DOI
  10.1039/d0cp01492c
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K20295, KAKENHI-PROJECT-17KT0103
[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
  
  Phys. Rev. A.
  
  Volume: 101
- DOI
  10.1103/physreva.101.062508
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K20295, KAKENHI-PROJECT-17H04867, KAKENHI-PROJECT-17KT0103
[Journal Article] Solving the Schroedinger equation of hydrogen molecules with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of the Σ symmetry2019
- Author(s)
  Yusaku I. Kurokawa, Hiroyuki Nakashima, and Hiroshi Nakatsuji
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 21 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
- 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 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 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
- 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
- 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
- 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 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
- 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
- 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 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 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

1. HADA Masahiko (20228480)

# of Collaborated Projects: 6 results

# of Collaborated Products: 7 results
2. HIRAO Kimihiko (70093169)

# of Collaborated Projects: 5 results

# of Collaborated Products: 0 results
3. 諸熊奎治 (40111083)

# of Collaborated Projects: 5 results

# of Collaborated Products: 0 results
4. NAKAI Hiromi (00243056)

# of Collaborated Projects: 4 results

# of Collaborated Products: 0 results
5. HOSOYA Haruo (10017204)

# of Collaborated Projects: 4 results

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6. FUENO Takayuki (60029387)

# of Collaborated Projects: 4 results

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7. KATO Shigeki (20113425)

# of Collaborated Projects: 4 results

# of Collaborated Products: 5 results
8. IWATA Suehiro (20087505)

# of Collaborated Projects: 4 results

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9. NAKAMURA Hiroki (10010935)

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# of Collaborated Projects: 3 results

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15. 那須奎一郎 (90114595)

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16. NAKASHIMA Hiroyuki (80447911)

# of Collaborated Projects: 2 results

# of Collaborated Products: 30 results
17. NAKANISHI Koichiro (80025890)

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18. 能勢修一 (30172795)

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27. OSAMURA Yoshihiro (50160841)

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28. TANAKA Kiyoshi (00000860)

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52. KUROKAWA yusaku

# of Collaborated Projects: 1 results

# of Collaborated Products: 12 results
53. MIYAHARA tomoo

# of Collaborated Projects: 1 results

# of Collaborated Products: 8 results

Nakatsuji Hiroshi 中辻 博

NAKATSUJI Hiroshi 中辻 博

Research Projects

Research Products

Co-Researchers

Formulation of an accurately predictive relativistic quantum chemistryPrincipal InvestigatorOngoing

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Accurately predictive quantum chemistry based on the exact Schroedinger equation and comprehensive chemical principlesPrincipal Investigator

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量子的化学原理の深化と実現Principal Investigator

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触媒設計プログラムシステムの構築Principal Investigator

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Construction and development of the future field of theoretical chemistryPrincipal Investigator

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表面超構造における光・電子過程Principal Investigator

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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

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Theoretical Studies on the electron transser mechanism and the dynamics in the photosynthetic reactionPrincipal Investigator

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Development of the large scale computational program system based on the SAC-CI methodPrincipal Investigator

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Theoretical study on the fundamental electronic process of the surface photochemistryPrincipal Investigator

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Nakatsuji Hiroshi 中辻博

NAKATSUJI Hiroshi 中辻博