Nakajima Takahito 中嶋隆人

… Alternative Names

中嶋隆人ナカジマタカヒト

NAKAJIMA Takahito 中嶋隆人

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Researcher Number	10312993
Other IDs
External Links
Affiliation (Current)	2025: 国立研究開発法人理化学研究所, 計算科学研究センター, チームプリンシパル
Affiliation (based on the past Project Information) *help	2018 – 2023: 国立研究開発法人理化学研究所, 計算科学研究センター, チームリーダー 2016 – 2017: 国立研究開発法人理化学研究所, 計算科学研究機構, チームリーダー 2010: The University of Tokyo, 量子系分子科学研究チーム, チームリーダー 2009: The University of Tokyo, 次世代分子理論特別研究ユニット, 副ユニットリーダー 2007 – 2008: The University of Tokyo, 大学院・工学系研究科, 准教授 … More 2005: The University of Tokyo, School of Engineering, Associate Professor, 大学院・工学研究科, 助教授 2004 – 2005: 東京大学, 大学院・工学系研究科, 助教授 2003: 東京大学, 大学院・工学系研究科, 講師 1999 – 2002: 東京大学, 大学院・工学系研究科, 助手 Less
Review Section/Research Field	Principal Investigator Science and Engineering / Physical chemistry / 工業物理化学 Except Principal Investigator Basic Section 36010:Inorganic compounds and inorganic materials chemistry-related / Physical chemistry / 工業物理化学 / Chemistry / Science and Engineering
Keywords	Principal Investigator 相対論的分子理論 / 大規模分子理論 / 理論化学 / 超分子科学 / 次世代スーパーコンピュータ / プログラム開発 / 次世代分子理論 / 積分変換 / 相対論的pseudospectral法 / 大規模相対論的摂動法 … More / 相対論的クラスター展開法 / 励起状態 / 電子状態理論 / 相対論的近似理論 / 高次Douglas-Kroll法 / 相対論効果 … More Except Principal Investigator 相対論効果 / 密度汎関数法 / QCASSCF法 / MRMP法 / 多配置摂動法 / 電子状態理論 / 電子相関問題 / UTChem / 分子理論 / 量子化学計算 / 生成反応 / プロトン共役電子移動反応 / 多電子移動反応 / ポリオキソメタレート / 励起状態 / 多配置摂動論 / QCAS-SCF法 / RESC法 / 分子物理化学 / 多参照摂動論 / 水熱合成 / 第一原理計算 / 骨格拡張反応 / 電子状態 / 計算化学 / 理論化学 / ナノグラフェンの励起 / 時間依存密度汎関数法 / 反応軌道エネルギーダイアグラム / TD-DFT / LC-DFT / 軌道エネルギー / 励起エネルギー / LC汎関数 / Kohn-Sham方程式 / Koopmans定理 / 長距離補正汎関数 / ケギン型ポリオキソメタレート / 触媒 / 金属酵素 / 電子スピン共鳴法 / 摂動計算 / 多配置計算 / 繰り込み群 / 磁性 / 理論計算 / ab initio dynamics / correlation effect / long-range corrected functional / linear scaling algorithms / relativistic effects / density functional theory / ab initio molecular orbital theory / 相対論的分子理論効果 / ab initio分子軌道法 / OCAS-SCF / DK3 / OP / porphyrin / Alternant hydrocarbon / Excited states / CASVB / MRMP / DK3法 / OP法 / ポルフィリン / 相互炭化水素 / CASVB法 / QCAS-SCF method / RESC / relativistic effect / MRMP method / multireference perturbation theory / Spherica / electron correlation / electronic structure theory / エネルギー微分法 / 相関汎関数 / 相対論的分子軌道法 / 分子軌道法 / 大規模系 / 高次Douglas-Kroll法 / 多配置SCF法 / SPHERICA / Douglas-Kroll法 / 相対論 / ab initio理論 Less

Study on the principle of development for closed-shell type of framework-extended polyoxometalates with high catalytic ability
- Principal Investigator
  
  枝和男
- Project Period (FY)
  2021 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 36010:Inorganic compounds and inorganic materials chemistry-related
- Research Institution
  Kobe University
Study on the design principles for polyoxometalates that catalyze proton-coupled multi-electron transfer reactions
- Principal Investigator
  
  Eda Kazuo
- Project Period (FY)
  2018 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 36010:Inorganic compounds and inorganic materials chemistry-related
- Research Institution
  Kobe University
Establishment of Long-Range Corrected Density Functional Theory
- Principal Investigator
  
  HIRAO KIMIHIKO
- Project Period (FY)
  2017 – 2019
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute of Physical and Chemical Research
Electronic structure simulation towards magnetic property predictions for metalloenzymic and catalytic molecules
- Principal Investigator
  
  Yanai Takeshi
- Project Period (FY)
  2016 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Nagoya University
  Institute for Molecular Science
大規模分子系に対する相対論的分子理論の開発Principal Investigator
- Principal Investigator
  
  中嶋隆人
- Project Period (FY)
  2008 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  The Institute of Physical and Chemical Research
  The University of Tokyo
大規模分子系に対する相対論的分子理論の開発Principal Investigator
- Principal Investigator
  
  中嶋隆人
- Project Period (FY)
  2007
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  The University of Tokyo
An Application of Next-Generation Molecular Theory to Supramolecular SciencePrincipal Investigator
- Principal Investigator
  
  NAKAJIMA Takahito
- Project Period (FY)
  2007 – 2010
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  The University of Tokyo
高精度計算を目指した相対論的分子理論の開発Principal Investigator
- Principal Investigator
  
  中嶋隆人
- Project Period (FY)
  2003 – 2004
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  The University of Tokyo
Simulation and Dynamics of Real Chemical Systems
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  2002 – 2005
- Research Category
  
  Grant-in-Aid for Specially Promoted Research
- Review Section
  
  Chemistry
- Research Institution
  The University of Tokyo
次世代分子理論の開発
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  2001 – 2002
- Research Category
  
  Grant-in-Aid for Scientific Research (S)
- Research Field
  
  工業物理化学
- Research Institution
  The University of Tokyo
新しい相対論的電子状態理論による重原子分子の電子状態及び化学反応の解明Principal Investigator
- Principal Investigator
  
  中嶋隆人
- Project Period (FY)
  2000 – 2001
- Research Category
  
  Grant-in-Aid for Encouragement of Young Scientists (A)
- Research Field
  
  工業物理化学
- Research Institution
  The University of Tokyo
Development of Molecular Theory for Molecular Design and Reaction Control
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  1999 – 2001
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  The University of Tokyo
Development of ab initio molecular orbital program for large-scale molecular systems
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  1998 – 2000
- Research Category
  
  Grant-in-Aid for Scientific Research (B).
- Research Field
  
  工業物理化学
- Research Institution
  The University of Tokyo

[Book] 量子化学-分子軌道法の理解のために-2009
- Author(s)
  中嶋隆人
- Total Pages
  240
- Publisher
  裳華房
- Data Source
  KAKENHI-PROJECT-20038016
[Book] 量子化学-分子軌道法の理解のために-2009
- Author(s)
  中嶋隆人
- Total Pages
  240
- Publisher
  裳華房
- Data Source
  KAKENHI-PROJECT-19350007
[Book] 量子化学-分子軌道法の理解のために (化学の指針シリーズ)2009
- Author(s)
  中嶋隆人
- Total Pages
  240
- Publisher
  裳華房
- Data Source
  KAKENHI-PROJECT-19350007
[Book] 量子化学 -分子軌道法の理解のために(化学の指針シリーズ)2009
- Author(s)
  中嶋隆人
- Publisher
  裳華房
- Data Source
  KAKENHI-PROJECT-19350007
[Book] Radiation Induced Molecular Phenomena in Nucleic Acid : A Comprehensive Theoretical and Experimental Analysis(edited by J. Leszczynski)(Chapter 6)(Relativistic multireference perturbation theory : complete active-space second-order perturbation theory (CASPT2) with the four-component Dirac Hamiltonian)2008
- Author(s)
  Abe M.; Gopakmar G.; Nakajima T.; Hirao K.
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] DFT Study on the Formation Pathways of Keggin-type Polyoxotungstates2022
- Author(s)
  石上快, 大堺利行, 中嶋隆人, 枝和男
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 21 Issue: 4 Pages: 85-86
- DOI
  10.2477/jccj.2023-0011
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21K05229, KAKENHI-PROJECT-20K05554
[Journal Article] DFT Study of α-Keggin-type Iso-polyoxotungstate Anions [HnW12O40](8-n)- (n =1-4): Can [H4W12O40]4- Exist?2021
- Author(s)
  Eda Kazuo、Akune Masahiko、Yasuma Chie、Hotta Hiroki、Osakai Toshiyuki、Nakajima Takahito
- Journal Title
  
  Inorganic Chemistry
  
  Volume: 60 Issue: 20 Pages: 15336-15342
- DOI
  10.1021/acs.inorgchem.1c01962
- NAID
  120007177528
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K05274, KAKENHI-PROJECT-21K05229
[Journal Article] NWChem: Past, Present, and Future2020
- Author(s)
  Edoardo Apra, Eric Bylaska, Wibe De Jong, K.Hirao, T.Nakajima, et al
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 152 Issue: 18 Pages: 184102-184102
- DOI
  10.1063/5.0004997
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] Conversion Reaction of Polyoxometalates from Anderson Structure to Keggin Structure2019
- Author(s)
  Teruyoshi Yamakawa, Kazuo Eda, Toshiyuki Osakai, Takahito Nakajima
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 18 Issue: 5 Pages: 257-258
- DOI
  10.2477/jccj.2019-0039
- NAID
  130007830254
- ISSN
  1347-1767, 1347-3824
- Language
  English
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K05274
[Journal Article] A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay Between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes2019
- Author(s)
  Chan, Bun; Kawashima, Yukio; Dawson, William; Katouda, Michio; Nakajima, Takahito; Hirao
- Journal Title
  
  J.Chem. Theory and Computat.
  
  Volume: 15 Pages: 29-38
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] Electronic Transport Investigation of Redox-Switching Azulenequinones/Hydroquinones via First-Principles Studies2019
- Author(s)
  El-Abed Haidar, Sherif A. Tawfik, Catherine Stampfl, Kimihiko Hirao, Kazunari Yoshizawa, Safinaz H. El-Demerdash, Takahito Nakajima, and Ahmed M. El-Nahas
- Journal Title
  
  Phys.Chem.Chem.Phyts.
  
  Volume: 21 Issue: 32 Pages: 17859-17867
- DOI
  10.1039/c9cp03233a
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188, KAKENHI-PROJECT-17H03117
[Journal Article] Relativistic quantum Monte Carlo method using zeroth-order regular approximation Hamiltonian2010
- Author(s)
  Y.Nakatsuka, T.Nakajima, M.Nakata, K.Hirao
- Journal Title
  
  J.Chem.Phys. 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method2010
- Author(s)
  Y.Kurashige, T.Nakajima, T.Sato, K.Hirao
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Electron-nucleus cusp correction scheme for the relativistic zeroth-order regular approximation quantum Monte Carlo method2010
- Author(s)
  Nakatsuka Y.; Nakajima T.; Hirao K.
- Journal Title
  
  J.Chem.Phys. 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Relativistic quantum Monte Carlo method using zeroth-order regular approximation Hamiltonian2010
- Author(s)
  Nakatsuka Y.; Nakajima T.; Nakata M.; Hirao K.
- Journal Title
  
  J.Chem.Phys. 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Relativistic quantum Monte Carlo method using zeroth-order regular approximation Hamiltonian2010
- Author(s)
  Y.Nakatsuka, T.Nakajima, M.Nakata, K.Hirao
- Journal Title
  
  J.Chem.Phys. 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038016
[Journal Article] Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method2010
- Author(s)
  Kurashige Y.; Nakajima T.; Sato T.; Hirao K.
- Journal Title
  
  J.Chem.Phys. 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Relativistic quantum Monte Carlo method using zeroth-order regular approximation Hamiltonian2010
- Author(s)
  Nakatsuka, Y., Nakajima, T., Nakata, M., Hirao, K.
- Journal Title
  
  J.Chem.Phys. 132
  
  Pages: 54102-54102
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Electron-nucleus cusp correction scheme for the relativistic zeroth-order regular approximation quantum Monte Carlo method2010
- Author(s)
  Y.Nakatsuka, T.Nakajima, K.Hirao
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Relativistic quantum Monte Carlo method using zeroth-order regular approximation Hamiltonian2010
- Author(s)
  Y.Nakatsuka, T.Nakajima, M.Nakata, K.Hirao
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Theoretical Study on the Excited States of Heteroarene Chromophores : Comparison of Calculated and Experimental Values2009
- Author(s)
  T.Tsuji, M.Onoda, Y.Otani, T.Ohwada, T.Nakajima, K.Hirao
- Journal Title
  
  Chem.Phys.Lett. 473
  
  Pages: 196-200
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Theoretical Study on the Excited States of Heteroarene Chromophores : Comparison of Calculated and Experimental Values2009
- Author(s)
  Tsuji, T., Onoda, M., Otani, Y., Ohwada, T., Nakajima, T., Hirao, K.
- Journal Title
  
  Chem.Phys.Lett. 473
  
  Pages: 196-196
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] The reaction of N_2O_5 with H_3O^+ : A first-principles direct molecular dynamics study of acid-catalyzed reactive uptake of N_2O_52009
- Author(s)
  Ishikawa, S., Nakajima, T.
- Journal Title
  
  Int.J.Quantum Chem. 109
  
  Pages: 2143-2143
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] The reaction of N_2O_5 with H_3O^+ : A first-principles direct molecular dynamics study of acid-catalyzed reactive uptake of N_2O_52009
- Author(s)
  S.Ishikawa, T.Nakajima
- Journal Title
  
  Int.J.Quantum Chem. 109
  
  Pages: 2143-2148
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038016
[Journal Article] Theoretical Study on the Excited States of Heteroarene Chromophores : Comparison of Calculated and Experimental Values2009
- Author(s)
  Tsuji T.; Onoda M.; Otani Y.; Ohwada T.; Nakajima T.; Hirao K.
- Journal Title
  
  Chem.Phys.Lett. 473
  
  Pages: 196-200
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] 計算による高分子の屈折率・複屈折の波長分散と化学構造との関係に関する研究2009
- Author(s)
  久保山敬一, 井久田明史, 中嶋隆人, 扇澤敏明
- Journal Title
  
  高分子論文集 66
  
  Pages: 119-129
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] The reaction of N_2O_5 with H_3O^+ : A first-principles direct molecular dynamics study of acid-catalyzed reactive uptake of N_2O_52009
- Author(s)
  S.Ishikawa, T.Nakajima
- Journal Title
  
  Int.J.Quantum Chem. 109
  
  Pages: 2143-2148
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Theoretical Study on the Excited States of Heteroarene Chromophores : Comparison of Calculated and Experimental Values2009
- Author(s)
  T.Tsuji, M.Onoda, Y.Otani, T.Ohwada, T.Nakajima, K.Hirao
- Journal Title
  
  Chem.Phys.Lett. 473
  
  Pages: 196-200
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038016
[Journal Article] The reaction of N2O5 with H3O+ : A first-principles direct molecular dynamics study of acid-catalyzed reactive uptake of N2O52009
- Author(s)
  Ishikawa S.; Nakajima T.
- Journal Title
  
  Int.J.Quantum Chem. 109
  
  Pages: 2143-2148
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] 計算による高分子の屈折率・複屈折の波長分散と化学構造との関係に関する研究2009
- Author(s)
  久保山敬一,井久田明史,中嶋隆人,扇澤敏明
- Journal Title
  
  高分子論文集 66
  
  Pages: 119-129
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] 計算による高分子の屈折率・複屈折の波長分散と化学構造との関係に関する研究2009
- Author(s)
  久保山敬一, 井久田明史, 中嶋隆人, 扇澤敏明
- Journal Title
  
  高分子論文集 66
  
  Pages: 119-129
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038016
[Journal Article] A dual-level state-specific time-dependent density-functional theory2008
- Author(s)
  Tokura S.; Sato T.; Tsuneda T.; Nakajima T.; Hirao K.
- Journal Title
  
  J.Comp.Chem. 29
  
  Pages: 1187-1197
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Electron Enhanced Vibrational Spectroscopy : Theoretical Approach2008
- Author(s)
  H. Yui, T. Nakajima, K. Hirao, and T. Sawada
- Journal Title
  
  Anal. Sci. 24
  
  Pages: 111-114
- NAID
  10020143622
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038016
[Journal Article] Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method2008
- Author(s)
  M. A. Watson, Y. Kurashige, T. Nakajima, and K. Hirao
- Journal Title
  
  J. Chem. Phys. 128
  
  Pages: 54105-54105
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038016
[Journal Article] A dual-level state-specific time-dependent density-functional theory2008
- Author(s)
  S. Tokura, T. Sato, T. Tsuneda, T. Nakajima, and K. Hirao
- Journal Title
  
  J. Comp. Chem 29
  
  Pages: 1187-1197
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] A dual-level state-specific time-dependent density-functional theory2008
- Author(s)
  S. Tokura, T. Sato, T. Tsuneda, T. Nakajima, and K. Hirao
- Journal Title
  
  J. Comp. Chem. 29
  
  Pages: 1187-1197
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038016
[Journal Article] Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method2008
- Author(s)
  Watson M.A.; Kurashige Y.; Nakajima T.; Hirao K.
- Journal Title
  
  J.Chem.Phys. 128
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method2008
- Author(s)
  Watson, M. A., Kurashige, Y., Nakajima, T., Hirao, K.
- Journal Title
  
  J.Chem.Phys. 128
  
  Pages: 54105-54105
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Electron enhanced vibrational spectroscopy : theoretical spproach2008
- Author(s)
  Yui H.; Nakajima T.; Hirao K.; Sawada T.
- Journal Title
  
  Anal.Sci. 24
  
  Pages: 111-114
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] J. Chem. Phys.2008
- Author(s)
  M. A. Watson, Y. Kurashige, T. Nakajima, and K. Hirao,
- Journal Title
  
  Linear-scaling multipole-accelerated Gaussian and finite-element Cottlomb method 128
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] The Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integral2007
- Author(s)
  Y. Kurashige, T. Nakajima, K. Hin
- Journal Title
  
  J. Chem. Phys. 126
  
  Pages: 144106-144106
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Theoretical investigation of the Excited States of Coumarin Dyes for Dye-Sensitized Solar Cells2007
- Author(s)
  Kurashige Y.; Nakajima T.; Kurashige S.; Hirao K.; Nishikitani Y.
- Journal Title
  
  J.Phys.Chem.A 111
  
  Pages: 5544-5548
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] Theoretical investigation of the Excited States of Coumarin Dyes for Dye-Sensitized Solar Cells2007
- Author(s)
  Kurashige, Y., Nakajima, T., Kurashige, S., Hirao, K., Nishikitani, Y.
- Journal Title
  
  J.Phys.Chem.A 111
  
  Pages: 5544-5548
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] The Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals2007
- Author(s)
  Kurashige Y.; Nakajima T.; Hirao K.
- Journal Title
  
  J.Chem.Phys. 126
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] heoretical investigation of the Excited States of Coumarin Dyes for Dye-Sensitized Solar Ce2007
- Author(s)
  Y. Kurashige, T. Nakajima, S. Kurash
- Journal Title
  
  J. Phys. Chem. A 111
  
  Pages: 5544-5548
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350007
[Journal Article] The adaptive density partitioning technique in the auxiliary plane wave method2006
- Author(s)
  Kurashige Y, Nakajima T, Hirao k
- Journal Title
  
  Chemical Physics Letters 417
  
  Pages: 241-245
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] A dual-level approach to density functional theory2006
- Author(s)
  Nakajima T, Hirao K
- Journal Title
  
  J. Chem.Phys. 124
  
  Pages: 184108-184108
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] The adaptive density partitioning technique in the auxiliary plane wave method2006
- Author(s)
  Kurashige Y, Nakajima T, Hirao K
- Journal Title
  
  Chemical Physics Letters 417
  
  Pages: 241-245
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] A dual-level approach to density functional theory2006
- Author(s)
  Nakajima T, Hirao K
- Journal Title
  
  Chem.Phys. J. 124
  
  Pages: 184108-184108
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Electronic structures of PtCu, PtAg, and PtAu molecules : A Dirac four-component relativistic study2005
- Author(s)
  M.Abe, S.Mori, T.Nakajima, K.Hirao
- Journal Title
  
  Chem.Phys. (in press)
- Data Source
  KAKENHI-PROJECT-15750004
[Journal Article] Recent development of relativistic molecular theory2005
- Author(s)
  Nakajima T, Hirao K
- Journal Title
  
  MONATSHEFTE FUR CHEMIE 136
  
  Pages: 965-986
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] UTChem - A Program for ab initio Quantum Chemistry2005
- Author(s)
  T.Yanai, H.Nakano, T.Nakajima et al.
- Journal Title
  
  Future Generation Computer Systems (in press)
- Data Source
  KAKENHI-PROJECT-15750004
[Journal Article] Monatshefte fur Chemie / Chemical Monthly2005
- Author(s)
  T.Nakajima, K.Hirao
- Journal Title
  
  Recent Development of Relativistic Molecular Theory (in press)
- Data Source
  KAKENHI-PROJECT-15750004
[Journal Article] Electronic structures of PtCu,PtAg, and PtAu molecules : A Dirac four-component relativistic study2005
- Author(s)
  Minori Abe, Sayaka Mori, Takahito Nakajima, Kimihiko Hirao
- Journal Title
  
  Chem.Phys.(Relativistic Effects Special Issue) (in press)
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] 10 Years Research Activities of the UT Group2005
- Author(s)
  H.Nakano, T.Nakajima, T.Tsuneda, K.Hirao
- Journal Title
  
  Theory and Applications of Computational Chemistry (in press)
- Data Source
  KAKENHI-PROJECT-15750004
[Journal Article] Electronic structures of PtCu, PtAg, and PtAu molecules : a Dirac four-component relativistic study2005
- Author(s)
  Abe M, Mori S, Nakajima T, Hirao K
- Journal Title
  
  Chemical Physics 311
  
  Pages: 129-137
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] A four-index transformatio in Dirac's four-component relativistic theory2004
- Author(s)
  M.Abe, T.Yanai, T.Nakajima., K.Hirao
- Journal Title
  
  Chem.Phys.Lett. 388
  
  Pages: 68-73
- Data Source
  KAKENHI-PROJECT-15750004
[Journal Article] A four-index transformation in Dirac's four-component relativistic theory2004
- Author(s)
  Minori Abe, Takeshi Yanai, Takahito Nakajima, Kimihiko Hirao
- Journal Title
  
  Chem.Phys.Lett. 388
  
  Pages: 68-73
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions2004
- Author(s)
  S.Hirata, T.Yanai, W.A.de Jong, T.Nakajima, K.Hirao
- Journal Title
  
  J.Chem.Phys. 120
  
  Pages: 3297-3310
- Data Source
  KAKENHI-PROJECT-15750004
[Journal Article] Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions : Applications to diatomic and triatomic hydrides2004
- Author(s)
  S.Hirata, W.A.de Jong, T.Yanai, T.Nakajima, K.Hirao
- Journal Title
  
  J.Chem.Phys. 120
  
  Pages: 3297-3310
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Pseudospectral approach to relativistic molecular theory2004
- Author(s)
  Takahito Nakajima, Kimihiko Hirao
- Journal Title
  
  J.Chem.Phys. 121
  
  Pages: 3438-3445
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Pseudospectral approach to relativistic molecular theory2004
- Author(s)
  T.Nakajima, K.Hirao
- Journal Title
  
  J.Chem.Phys. 121
  
  Pages: 3438-3445
- Data Source
  KAKENHI-PROJECT-15750004
[Journal Article] Direct Ab Initio Molecular Dynamics Study of CH3+ + Benzene2004
- Author(s)
  Y.Ishikawa, H.Yilmaz, T.Yanai, T.Nakajima., K.Hirao
- Journal Title
  
  Chem.Phys.Lett. 396
  
  Pages: 16-20
- Data Source
  KAKENHI-PROJECT-15750004
[Journal Article] Direct ab initio molecular dynamics study of CH3++ benzene2004
- Author(s)
  Y.Ishikawa, H.Yilmaz, T.Yanai, T.Nakajima, K.Hirao
- Journal Title
  
  Chem.Phys.Lett. 396
  
  Pages: 16-20
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Theoretical study of valence photoelectron spectra of Re(CO)_5X (X=C1, Br, and I) A spin-orbit DK3-SAC/SAC-CI study
- Author(s)
  Nakajima T, Hirao K
- Journal Title
  
  J.Chem.Phys. (in press)
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Theoretical study of valence photoelectron spectra of Re(CO)_5X (X=Cl, Br, and I) A spin-orbit DK3-SAC/SAC-CI study
- Author(s)
  Nakajima T, Hirao K
- Journal Title
  
  J.Chem.Phys. (in press)
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Presentation] 拡張型ポリオキソタングステートの生成経路についての研究2023
- Author(s)
  窪田樹、大堺利行、中嶋隆人、枝和男
- Organizer
  日本コンピュータ化学会2023年春季年会
- Data Source
  KAKENHI-PROJECT-21K05229
[Presentation] Keggin型ポリオキソタングステートの合成経路に関する研究2022
- Author(s)
  石上快, 大堺利行, 中嶋隆人, 枝和男
- Organizer
  日本コンピュータ化学会2022年秋季年会
- Data Source
  KAKENHI-PROJECT-21K05229
[Presentation] ケギン型ポリオキソメタレート ([XW12O40]n－) の形成反応経路に及ぼす溶媒の誘電率およびヘテロ原子の影響2021
- Author(s)
  阿久根昌彦，枝和男，大堺利行，中嶋隆人
- Organizer
  日本化学会第101春季年会
- Data Source
  KAKENHI-PROJECT-18K05274
[Presentation] ケギン型ポリオキソタングステート([XW12O40]n－8)の形成反応の研究2021
- Author(s)
  阿久根昌彦, 枝和男, 大堺利行, 中嶋隆人
- Organizer
  日本コンピュータ化学会2021年秋季年会
- Data Source
  KAKENHI-PROJECT-18K05274
[Presentation] Keggin型ポリオキソメタレートの合成経路に関する研究2021
- Author(s)
  石上　快, 大堺利行, 中嶋隆人, 枝　和男
- Organizer
  第67回ポーラログラフィーおよび電気分析化学討論会
- Data Source
  KAKENHI-PROJECT-18K05274
[Presentation] ケギン型ポリタングステン酸イオンにおける多電子移動発現機構の研究2019
- Author(s)
  枝和男，髙﨑亜希, 大堺利行, 中嶋隆人
- Organizer
  日本コンピュータ化学会2019秋季年会
- Data Source
  KAKENHI-PROJECT-18K05274
[Presentation] Anderson型POMからKeggin型POMへの転換反応の研究2019
- Author(s)
  山川皓由, 枝和男, 大堺利行, 中嶋隆人
- Organizer
  日本コンピュータ化学会2019秋季年会
- Data Source
  KAKENHI-PROJECT-18K05274
[Presentation] ケギン型ポリオキソメタレートイオンの骨格形成反応の研究2018
- Author(s)
  山川皓由、高崎亜希、枝和男、大堺利行、中嶋隆人
- Organizer
  第64回ポーラログラフィーおよび電気分析化学討論会
- Data Source
  KAKENHI-PROJECT-18K05274
[Presentation] ケギン型ポリタングステン酸イオンの電気化学的研究５：仮想原子を用いた量子化学計算による検討2018
- Author(s)
  髙﨑亜希，枝和男，大堺利行，中嶋隆人
- Organizer
  第64回ポーラログラフィーおよび電気分析化学討論会
- Data Source
  KAKENHI-PROJECT-18K05274
[Presentation] ケギン型ポリタングステン酸イオンにおける多段階電子移動の量子化学的研究2018
- Author(s)
  髙﨑亜希，枝和男，大堺利行，中嶋隆人
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18K05274
[Presentation] Quantum Molecular Science on K Computer2011
- Author(s)
  中嶋隆人
- Organizer
  1st AICS International Symposium
- Place of Presentation
  Kobe
- Year and Date
  2011-03-12
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] 大規模分子系の磁気的性質の解明に向けた分子理論の開発2010
- Author(s)
  中嶋隆人
- Organizer
  分子科学討論会
- Place of Presentation
  大阪
- Year and Date
  2010-09-14
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] 大規模アプリの開発環境はこう在りたい!2010
- Author(s)
  中嶋隆人
- Organizer
  第十回PCクラスタシンポジウム
- Place of Presentation
  東京
- Year and Date
  2010-12-09
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] 次世代分子理論の開発と展開2010
- Author(s)
  中嶋隆人
- Organizer
  第十回PCクラスタシンポジウム
- Place of Presentation
  東京
- Year and Date
  2010-12-09
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] Large-Scale Two-Component Relativistic Molecular Theory2010
- Author(s)
  T.Nakajima
- Organizer
  Pacifichem2010
- Place of Presentation
  Hawaii, USA
- Year and Date
  2010-12-19
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] Large-Scale Two-Component Relativistic Molecular Theory2010
- Author(s)
  中嶋隆人
- Organizer
  Pacifichem2010
- Place of Presentation
  Honolulu
- Year and Date
  2010-12-19
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] 相対論的電子相関法によるゼロ磁場分裂定数の計算2010
- Author(s)
  吉澤輝高, 中嶋隆人
- Organizer
  分子科学討論会
- Place of Presentation
  大阪
- Year and Date
  2010-09-14
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] ONIOM法を用いた固体NMRに対する理論的アプローチ2009
- Author(s)
  中嶋隆人
- Organizer
  分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-23
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] Solid-State NMR Chemical Shifts from ONIOM Calculations2009
- Author(s)
  Nakajima, T.
- Organizer
  The 3' rd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry
- Place of Presentation
  Bratislava
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] 大規模分子理論の開発と化学への展開2009
- Author(s)
  中嶋隆人
- Organizer
  東京工業大学国際高分子基礎センター講演会
- Place of Presentation
  東京
- Year and Date
  2009-07-01
- Data Source
  KAKENHI-PROJECT-20038016
[Presentation] ONIOM法を用いた固体NMRに対する理論的アプローチ2009
- Author(s)
  中嶋隆人
- Organizer
  分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-23
- Data Source
  KAKENHI-PROJECT-20038016
[Presentation] Solid-State NMR Chemical Shifts from ONIOM Calculations2009
- Author(s)
  中嶋隆人
- Organizer
  The 3'rd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry
- Place of Presentation
  Bratislava
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] 大規模分子理論の開発と化学への展開2009
- Author(s)
  中嶋隆人
- Organizer
  東京工業大学国際高分子基礎センター講演会
- Place of Presentation
  東京
- Year and Date
  2009-07-01
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] Solid-State NMR Chemical Shifts from ONIOM Calculations2009
- Author(s)
  中嶋隆人
- Organizer
  The 3'rd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry
- Place of Presentation
  Bratislava, Slovakia
- Year and Date
  2009-09-11
- Data Source
  KAKENHI-PROJECT-20038016
[Presentation] Quantum Chemistry Suitable for the Next-Generation Supercomputer2008
- Author(s)
  中嶋隆人
- Organizer
  The 2nd International Symposium on Molecular Theory for Real Systems
- Place of Presentation
  Okazaki
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] Recent development of large-scale molecular theory2008
- Author(s)
  T. Nakajima
- Organizer
  ICCMSE2008
- Place of Presentation
  Greece
- Year and Date
  2008-09-29
- Data Source
  KAKENHI-PROJECT-20038016
[Presentation] Recent development of large-scale molecular theory2008
- Author(s)
  中嶋隆人
- Organizer
  ICCMSE2008
- Place of Presentation
  Greece
- Year and Date
  2008-09-29
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] 次世代量子化学2008
- Author(s)
  中嶋隆人
- Organizer
  第14回理論化学シンポジウム「次世代理論・実験化学者からの提言」
- Place of Presentation
  静岡
- Year and Date
  2008-08-30
- Data Source
  KAKENHI-PROJECT-20038016
[Presentation] 電子相関・励起状態理論における相互作用フロンティア軌道2008
- Author(s)
  中嶋隆人,平尾公彦
- Organizer
  分子科学討論会
- Place of Presentation
  福岡
- Year and Date
  2008-09-26
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] 次世代量子化学2008
- Author(s)
  中嶋隆人
- Organizer
  第14回理論化学シンポジウム「次世代理論・実験化学者からの提言」
- Place of Presentation
  静岡
- Year and Date
  2008-08-30
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] Quantum Chemistry Suitable for the Next?Generation Supercomputer2008
- Author(s)
  T. Nakajima
- Organizer
  The 2nd International Symposium on Molecular Theory for Real Systems
- Place of Presentation
  Okazaki
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] 次世代分子理論-相対論効果と大規模計算-2008
- Author(s)
  中嶋隆人
- Organizer
  Dmol3アドバンスドトレーニング
- Place of Presentation
  東京
- Year and Date
  2008-01-23
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] 電子相関・励起状態理論における相互作用フロンティア軌道2008
- Author(s)
  中嶋隆人, 平尾公彦
- Organizer
  分子科学討論会
- Place of Presentation
  福岡
- Year and Date
  2008-09-26
- Data Source
  KAKENHI-PROJECT-20038016
[Presentation] Quantum Chemistry Suitable for the Next-Generation Supercomputer2008
- Author(s)
  T. Nakajima
- Organizer
  The 2nd International Symposium on Molecular Theory for Real Systems
- Place of Presentation
  Okazaki
- Data Source
  KAKENHI-PROJECT-20038016
[Presentation] 次世代分子理論-相対論効果と大規模計算-2008
- Author(s)
  中嶋隆人
- Organizer
  Dmo13アドバンスドトレーニング
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] 第14回理論化学シンポジウム「次世代理論・実験化学者からの提言」2008
- Author(s)
  中嶋隆人
- Organizer
  次世代量子化学
- Place of Presentation
  静岡
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] Recent development of large-scale molecular theory2007
- Author(s)
  中嶋隆人
- Organizer
  The 2'nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry
- Place of Presentation
  Kyoto
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] Relativistic molecular theory towards large molecular calculations2007
- Author(s)
  中嶋隆人
- Organizer
  ACS 234th Boston National Meeting
- Place of Presentation
  Boston
- Year and Date
  2007-08-20
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] Large-scale and relativistic molecular theory2007
- Author(s)
  中嶋隆人
- Organizer
  International Symposium on "Molecular Theory for Real Systems"
- Place of Presentation
  Kyoto
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] Large-scale molecular theory2007
- Author(s)
  中嶋隆人
- Organizer
  16th Conference on Current Trends in Computational Chemistry
- Place of Presentation
  Mississippi
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] 大規模分子系に対する量子化学的アプローチ2007
- Author(s)
  中嶋隆人
- Organizer
  新化学発展協会
- Place of Presentation
  東京
- Year and Date
  2007-05-10
- Data Source
  KAKENHI-PROJECT-19350007
[Presentation] Relativistic molecular theory towards large molecular calculations2007
- Author(s)
  T. Nakajima
- Organizer
  ACS 234th Boston National Meeting
- Place of Presentation
  Boston
- Data Source
  KAKENHI-PROJECT-19029012
[Presentation] Recent development of large-scale molecular theory2007
- Author(s)
  T. Nakajima
- Organizer
  The 2'nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Compu
- Place of Presentation
  Kyoto
- Data Source
  KAKENHI-PROJECT-19350007

1. HIRAO Kimihiko (70093169)

# of Collaborated Projects: 5 results

# of Collaborated Products: 16 results
2. TSUNEDA Takao (20312994)

# of Collaborated Projects: 4 results

# of Collaborated Products: 0 results
3. NAKANO Haruyuki (90251363)

# of Collaborated Projects: 4 results

# of Collaborated Products: 0 results
4. Eda Kazuo (00193996)

# of Collaborated Projects: 2 results

# of Collaborated Products: 11 results
5. TAKETSUGU Tetsuya (90280932)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
6. Yanai Takeshi (00462200)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
7. 大堺利行 (30183023)

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
8. CHALUPSKÝ Jakub

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
9. RULISEK Lubomir

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results

Nakajima Takahito 中嶋 隆人

中嶋 隆人 ナカジマ タカヒト

NAKAJIMA Takahito 中嶋 隆人

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大規模分子系に対する相対論的分子理論の開発Principal Investigator

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大規模分子系に対する相対論的分子理論の開発Principal Investigator

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An Application of Next-Generation Molecular Theory to Supramolecular SciencePrincipal Investigator

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高精度計算を目指した相対論的分子理論の開発Principal Investigator

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新しい相対論的電子状態理論による重原子分子の電子状態及び化学反応の解明Principal Investigator

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[Book] 量子化学-分子軌道法の理解のために-2009

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Nakajima Takahito 中嶋隆人

中嶋隆人ナカジマタカヒト

NAKAJIMA Takahito 中嶋隆人