Hirao Kimihiko 平尾公彦

… Alternative Names

HIRAO Kimihiko 平尾公彦

平尾公彦ヒラオキミヒコ

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Researcher Number	70093169
Other IDs
Affiliation (Current)	2023: 京都大学, 福井謙一記念研究センター, 研究員
Affiliation (based on the past Project Information) *help	2017 – 2019: 国立研究開発法人理化学研究所, 計算科学研究センター, 上級研究員 2014 – 2016: 国立研究開発法人理化学研究所, 計算科学研究機構, 機構長 2011 – 2013: 独立行政法人理化学研究所, 計算科学研究機構, 機構長 2005: The University of Tokyo, School of Engineering, Professor, 大学院・工学研究科, 教授 1995 – 2005: 東京大学, 大学院・工学系研究科, 教授 … More 1993 – 1996: 東京大学, 工学部, 教授 1992: 名之屋大学, 教養部, 教授 1989 – 1992: 名古屋大学, 教養部, 教授 1990: Nagoya University, Department of Chemistry, College of General Education, Professor, 教養部教授 1987: 名古屋大学, 教養部, 教授 1986: 名古屋大学, 教養部, 助教授 Less
Review Section/Research Field	Principal Investigator 工業物理化学 / Physical chemistry / Physical chemistry / 物理化学一般 / Science and Engineering / Chemistry Except Principal Investigator 構造化学
Keywords	Principal Investigator 密度汎関数法 / MRMP法 / 電子状態理論 / 分子軌道法 / 多配置摂動法 / 励起状態 / 分子物理化学 / 分子理論 / 電子相関問題 / 相対論効果 … More / ab initio分子軌道法 / 擬回転反応 / 電子相関 / ポルフィリン / 多参照摂動論 / UTChem / QCASSCF法 / 理論化学 / MRMP / マイゼンハイマ-錯体 / Multireference MollerーPlesset法 / クラスター / 希土類錯体 / 密度汎関数法(DFT) / Ab initio分子軌道法 / 分子設計 / 反応制御 / 計算化学 / 長距離補正汎関数 / 軌道エネルギー / ポテンシャルエネルギー曲面 / ab initio法 / 分子積分 / ab initio method / molecular orbital method / MRMP method / density functional theory / CASVB / Excited states / Alternant hydrocarbon / porphyrin / OP / RESC / RESC法 / QCAS-SCF法 / 多配置摂動論 / クラスタ- / プロトン化エタン / 5配位化合物 / N_2OーHF / 反応ポテンシャル / 星間分子 / 分子軸道法 / DNA / 加水分解 / Ce(IV) / 4f電子 / 高エネルギー密度物質 / リン酸ジェステル結合 / 加水分解反応 / セリウム / 光電子スペクトル / Pt表面反応 / シクロヘキサン / 脱水素反応機構 / ゼオライト / 分子動力学プログラム / 触媒設計 / ランタニド三塩化物 / Abinitio分子軌道法 / 擬縮退 / ランタニド二核錯体 / 希土類多価負イオン / 6フッ化アニオン / 準安定分子 / 白金表面反応 / メタン分子光解離反応 / クラスター近似 / H型ゼオライト / 水分子吸着反応 / プロトン交換反応 / ゼオライト触媒 / MTGプロセス / NO分解 / 表面反応 / 光励起 / 特定領域研究 / ab initio理論 / 相対論 / Douglas-Kroll法 / 長距離補正 / 光反応 / 電子状態計算 / 量子化学 / 光化学 / 反応化学 / 物性化学 / 光化学反応理論 / 非断熱相互作用 / Order-N化アルゴリズム / 反応経路探索 / 内殻軌道 / 自己相互作用補正 / 長距離補正(LC) / 非断熱相互作用計算 / 多配置DFT / スピン軌道相互作用 / 開殻TDDFT / Order-N化 / 電子伝達機構 / 溶液反応 / S_N2反応 / モンテカルロ法 / 溶媒効果 / 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 / electron cusp条件 / 電子間の座標をあらわに含む理論 / SAC-CI法 / Cluster Expansion / SAC (Symmetry Adapted Cluster) Theory / SAC-CI Theory / Correlation Energy / Multi-Reference SAC Theory / Analytic Derivative Theory / Hellmann-Feynman Theorem / ポテンシャルエネルギー / ポテンシャル曲面 / 多体問題 / MRMP THEORY / MULTIREFERENCE PERTURBATION THEORY / MOLECULAR ELECTRONIC THEORY / CORRELATION PROBLEM / POTENTIAL ENERGY SURFACES / EXCITED STATES / ab inito法 / 並列化アルゴリズム / parallel argorithm / Density Functional Theory / 時間依存 / 波束法 / 動的反応経路 / 時間依存アプローチ / time-dependency / multireference perturbation method / wave-packet method / dynamic reaction path / potential energy surface / Multireference Moeller-Plesset法 / ポリアセン / Q-バンド / RESC 相対論理論 / O-バンド / RESC相対論理論 / ポリフィリン / 密度汎関数 / cusp条件 / Molecular Integrals / 反応動力学 / Molecular Physical Chemistry / Theoretical Chemistry / Electronic structure theory / Reaction dynamics / Molecular design / Reaction control / SPHERICA / 多配置SCF法 / 高次Douglas-Kroll法 / 大規模系 / 相対論的分子軌道法 / 相関汎関数 / エネルギー微分法 / electronic structure theory / electron correlation / Spherica / multireference perturbation theory / relativistic effect / QCAS-SCF method / CASVB法 / 相互炭化水素 / OP法 / DK3法 / DK3 / OCAS-SCF / 相対論的分子理論効果 / ab initio molecular orbital theory / relativistic effects / linear scaling algorithms / long-range corrected functional / correlation effect / ab initio dynamics / Koopmans定理 / Kohn-Sham方程式 / LC汎関数 / 励起エネルギー / LC-DFT / TD-DFT / 反応軌道エネルギーダイアグラム / 時間依存密度汎関数法 / ナノグラフェンの励起 / 電子状態 … More Except Principal Investigator 電子相関 / SAC / 励起状態 / 化学反応理論 / 触媒作用 / ハロゲン架橋混合原子価錯体 / 低次元白金系混合原子価 / 電子格子 / 電荷移動 / 溶液反応 / 分子軌道計算 / モンテ・カルロ法 / 【SN^2】反応 / イオン・クラスター / ファンデアワ-ルス分子 / 金属クラスタ- / 電子スペクトル / 衝突誘起吸収 / 化学吸着 / 金属表面 / イオン化状態 / アニオン状態 / 量子化学理論 / CsXe / SAC-CI理論 / EGWF / EX-EGWF理論 / van der Waals molecule / metal cluster / excited state / electronic spectra / collision induced absorption / chemisorption / metal surface / 分子軌道法 / ポテンシャル面 / 遷移状態構造 / 反応動力学 / 溶媒効果 / 遷移金属化合物 / 高分子 / 非経験的分子軌道法 / 素反応過程 / 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 / 量子化学 / 化学反応 / 触媒反応 / SAC-CI法 / MRMP法 / 金属クラスター / 金属錯体 / 電子状態理論 / 多電子理論 / 励起分子 / エネルギー微分法 / 金属錯体反応 / 光解離反応 / ポテンシャルエネルギー面 / 摂動論 / ab initio MO / ポテンシャルエネルギー曲面 / Quantum Chemistry / Chemical Reaction / Excited state / Catalytic Reaction / SAC-CI method / MRMP method / Metal Cluster / Metal Complex / 計算化学 / 理論化学 / Theory of Chemical Reaction / Computational Chemistry / Theoretical Chemistry / 有機起伝導体 / 線形ポリエレ / クラスター展開法 / 非経験的方法 / ファンデルワールス分子錯体 / 反応経路解析 / 直接探索法 / クラスター展開 / ポテンシャル・エネルギー面 / ソリトン / 前期解離機構 / 多配置自己無撞着場の方法 / cluster expansion / electron correlation effect / organic superconductor / proton transfer / Chemical reaction path / propagator method / linear polyene Less

Establishment of Long-Range Corrected Density Functional TheoryPrincipal Investigator
- 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
Development of Density Functional TheoryPrincipal Investigator
- Principal Investigator
  
  Hirao Kimihiko
- Project Period (FY)
  2011 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research (S)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute of Physical and Chemical Research
Simulation and Dynamics of Real Chemical SystemsPrincipal Investigator
- 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
- Principal Investigator
  
  平尾公彦
- 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
Development of Molecular Theory for Molecular Design and Reaction ControlPrincipal Investigator
- 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
Molecular Physical Chemistry for Molecular Design and Reaction ControlPrincipal Investigator
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  1998 – 2001
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  The University of Tokyo
Development of ab initio molecular orbital program for large-scale molecular systemsPrincipal Investigator
- 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
固体表面での吸着反応に関する理論的研究Principal Investigator
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1997
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
物質設計と反応制御の分子物理化学Principal Investigator
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1997
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  工業物理化学
- Research Institution
  The University of Tokyo
Theoretical Study on the Photoreactions of Biological CompoundsPrincipal Investigator
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  1997 – 1998
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  工業物理化学
- Research Institution
  The University of Tokyo
希土類錯体の電子状態や結合に関与するf-電子の役割りの理論的解明Principal Investigator
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1996
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
Pt表面でのNO吸着特性と直接分解反応に関する理論的研究Principal Investigator
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1996
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
Time-dependent Approach in Theoretical ChemistryPrincipal Investigator
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  1996 – 1997
- Research Category
  
  Grant-in-Aid for international Scientific Research
- Research Field
  
  Physical chemistry
- Research Institution
  The University of Tokyo
希土類錯体の電子状態や結合に関与するf-電子の役割りの理論的解明Principal Investigator
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1995
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
Pt表面でのNO吸着特性と直接分解反応に関する理論的研究Principal Investigator
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1995
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
Development of parallel ab initio molecular orbital program packagePrincipal Investigator
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  1995 – 1997
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  The University of Tokyo
希土類錯体の電子状態や結合に関与するf-電子の役割りの理論的解明Principal Investigator
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1994
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
DEVELOPMENT OF MOLECULAR THEORY FOR THE CALCULATION OF POTENTIAL ENEGY SURFACESPrincipal Investigator
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  1993 – 1994
- Research Category
  
  Grant-in-Aid for General Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  THE UNIVERSITY OF TOKYO
クラスターの構造と機能発現との相関に関する理論的研究Principal Investigator
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1992
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Nagoya University
星間空間におけるイオン-分子反応の理論的研究Principal Investigator
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1992
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Nagoya University
Many Electron Theory for Molecular System
- 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
クラスタ-の構造と機能発現との相関に関する理論的研究Principal Investigator
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1991
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Nagoya University
星間空間におけるイオンー分子反応の理論的研究Principal Investigator
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1991
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Nagoya University
クラスタ-の構造と機能発現との相関に関する理論的研究Principal Investigator
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1990
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Nagoya University
Molecular Theory of Electronic Structure Design and Control of Reactions and Its Application
- Principal Investigator
  
  FUJIMOTO Hiroshi
- Project Period (FY)
  1990 – 1992
- Research Category
  
  Grant-in-Aid for Co-operative Research (A)
- Research Field
  
  構造化学
- Research Institution
  KYOTO UNIVERSITY
電子格子・電子相関・電荷移動競合系の高伝導ハロゲン架橋低次元白金系混合原子価錯体
- Principal Investigator
  
  山下正廣
- Project Period (FY)
  1989
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Nagoya University
Cluster Expansion of the Wavefunction Theory and its ApplicationsPrincipal Investigator
- 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 States
- 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
溶液反応の理論的研究Principal Investigator
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1987
- Research Category
  
  Grant-in-Aid for General Scientific Research (C)
- Research Field
  
  物理化学一般
- Research Institution
  Nagoya University
気相,クラスター,溶液反応の理論的研究
- Principal Investigator
  
  加藤博史
- Project Period (FY)
  1986
- Research Category
  
  Grant-in-Aid for General Scientific Research (C)
- Research Field
  
  構造化学
- Research Institution
  Nagoya University
Design of New Methods for the Theory of Structure and Reaction of Excited Molecules.
- Principal Investigator
  
  I'HAYA Yasumasa J.
- Project Period (FY)
  1986 – 1987
- Research Category
  
  Grant-in-Aid for Co-operative Research (A)
- Research Field
  
  構造化学
- Research Institution
  The University of Electro-Communications

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All Journal Article Presentation Book

[Book] Time-Dependent Density Functional Theory’’, in Theoretical and Quantum Chemistry at the 21st Century Dawn End2018
- Author(s)
  T. Tsuneda and K. Hirao
- Total Pages
  20
- Publisher
  Apple Academic Press
- Data Source
  KAKENHI-PROJECT-17H01188
[Book] “Time-Dependent Density Functional Theory”in“Theoretical and Quantum Chemistry at the 21st Century Dawn End (T. Chakraborty, R. Carbo編著)2018
- Author(s)
  T. Tsuneda, K. Hirao
- Total Pages
  43
- Publisher
  Apple Academic Press
- Data Source
  KAKENHI-PROJECT-17H01188
[Book] Theoretical and Quantum Chemistry at the 21st Century Dawn End2017
- Author(s)
  T. Tsuneda, K. Hirao
- Publisher
  Apple Academic Press
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] Application of Accelerated Long-range Corrected Exchange Functional [LC-DFT(2Gau)] to Periodic Boundary Condition Systems: CO Adsorption on Cu(111) Surface2020
- Author(s)
  Kenji Mishima, Masanori Kaneko, Jong-Won Song, Hiroki Kawai, Koichi Yamashit, and Kimihiko Hirao
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 152 Pages: 104105-104105
- DOI
  10.1063/1.5141919
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[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 Pages: 184102-184102
- DOI
  10.1063/5.0004997
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] Excitation energies expressed as orbital energies of KS-DFT with LC functionals2020
- Author(s)
  Kimihiko Hirao, Bun Chan, Jong-Won Song, Kamala Bhattarai, and Subrata Tewary
- Journal Title
  
  J.Comput.Chem.
  
  Volume: 41 Pages: 1368-1383
- DOI
  10.1002/jcc.26181
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[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 of 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
  
  Physical Chemistry Chemical Physics
  
  Volume: 21 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] .Importance of van der Waals descriptions on accurate isomerization energy calculations of thiourea compounds: LCgau-BOP+LRD method2019
- Author(s)
  Dae-Hwan Ahn, Takeshi Sato, Jong-Won Song, and Kimihiko Hirao
- Journal Title
  
  J.Phys.Chem.A
  
  Volume: 123 Pages: 7034-7041
- DOI
  10.1021/acs.jpca.9b04149
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method2019
- Author(s)
  Bun Chan, Yukio Kawashima and Kimihiko Hirao
- Journal Title
  
  J.Comput.Chem.(Memorial Festschrift for Keiji Morokuma)
  
  Volume: 40 Pages: 29-38
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] 9.DFT/TD-DFT Calculations of the Electronic and Optical Properties of Bis-N,N- Dimethylaniline-Based Dyes for Use in Dye-Sensitized Solar Cells2018
- Author(s)
  Asmaa B. El-Meligy, Nobuaki Koga, Satoru Iuchi, Kumi Yoshida, Kimihiko Hirao, Ahmed H. Mangood, and Ahmed M. El-Nahas
- Journal Title
  
  J.Photochem. & Photobio. A: Chemistry
  
  Volume: 367 Pages: 332-346
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] Accelerated Long-range Corrected Exchange Functional Using a Two-Gaussian Operator combined with One-parameter Progressive Correlation Functional [LC-BOP(2Gau)]2018
- Author(s)
  Jong-Won Song and Kimihiko Hirao
- Journal Title
  
  J.Comput.Chem.(Memorial Festschrift for Keiji Morokuma)
  
  Volume: 40 Pages: 104-112
- DOI
  10.1002/jcc.25542
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] 9.Assessment of Range-separated Functionals in the Presence of Implicit Solvent: Computation of Oxidation Energy, Reduction Energy and Orbital Energy2017
- Author(s)
  A. Boruah, M. Borpuzari, Y. Kawashima, K. Hirao, R. Kar
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 146 Pages: 164102-164102
- DOI
  10.1063/1.4981529
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-16K05676, KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-17H01188
[Journal Article] Correlation Functional in Screened-Exchange Density Functional Theory Procedures2017
- Author(s)
  Chan Bun、Kawashima Yukio、Hirao Kimihiko
- Journal Title
  
  J.Comput.Chem.
  
  Volume: 38 Pages: 2307-2315
- DOI
  10.1002/jcc.24882
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05676, KAKENHI-PROJECT-16H07074, KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-17H01188
[Journal Article] 8.Singularity Correction for Long Range Corrected Density Functional Theory with Plane-Wave Basis Sets2017
- Author(s)
  Y. Kawashima, K. Hirao
- Journal Title
  
  J.Phys.Chem. A
  
  Volume: 121 Pages: 2035-2045
- DOI
  10.1021/acs.jpca.7b00162
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-16K05676, KAKENHI-PROJECT-17H01188
[Journal Article] BLIND TEST OF DENSITY-FUNCTIONAL-BASED METHODS ON INTERMOLECULAR INTERACTION ENERGIES2016
- Author(s)
  D. E. Taylor, J. G. Angyan, G. Galli, C. Zhang, F. Gygi, K. Hirao, J. W. Song, K. Rahul, O. A. von Lilienfeld, R. Podeszwa, I. W. Bulik, T. M. Henderson, G. E. Scuseria, J. Toulouse, R. Peverati, D. G. Truhlar, K. Szalewicz
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 145 Pages: 124105-124105
- DOI
  10.1063/1.4961095
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-26410030
[Journal Article] Solvent Effects on Excited-state Electron-transfer Rate of Pyrene-labeled Deoxyuridine: A Theoretical Study2016
- Author(s)
  S. Maekawa, R. Sato, K. Hirao, Y. Shigeta
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 644 Pages: 25-30
- DOI
  10.1016/j.cplett.2015.11.037
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-23225001
[Journal Article] Performance of the OP Correlation Functional in Relation to Its Formulation: Influence of the Exchange Component and the Effect of Incorporating Same-Spin Correlations2016
- Author(s)
  Bun Chan, J.-W. Song, Y. Kawashima, and K. Hirao
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 37 Pages: 1306-1312
- DOI
  10.1002/jcc.24327
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-25870599, KAKENHI-PROJECT-23225001
[Journal Article] From C 60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes2016
- Author(s)
  B. Chan, Y. Kawashima, M. Katouda, T. Nakajima, K. Hirao
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 138 Pages: 1420-1429
- DOI
  10.1021/jacs.5b12518
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-15K17816, KAKENHI-PUBLICLY-15H01006, KAKENHI-PROJECT-25870599, KAKENHI-PROJECT-23225001
[Journal Article] Long-range Corrected Density Functional Theory with Linearly-Scaled HF exchange2015
- Author(s)
  J.-W. Song and K. Hirao
- Journal Title
  
  AIP Conf. Proc.
  
  Volume: 1702 Pages: 090062-090062
- DOI
  10.1063/1.4938870
- Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-23225001
[Journal Article] Theoretical Study on Reaction Mechanisms of Nitrite Reduction by Copper Nitrite Complexes: Toward Understanding and Controlling Possible Mechanisms of Copper Nitrite Reductase2015
- Author(s)
  S. Maekawa, T. Matsui, K. Hirao, Y. Shigeta
- Journal Title
  
  J. Phys. Chem. B
  
  Volume: 119 Pages: 5392-5403
- DOI
  10.1021/acs.jpcb.5b01356
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] Towards the Complete Range Separation of Non-Hybrid Exchange Correlation Functional2015
- Author(s)
  B. Chan, J. W. Song, Y. Kawashima, K. Hirao
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 36 Pages: 871-877
- DOI
  10.1002/jcc.23867
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25870599, KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-23225001
[Journal Article] Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional2015
- Author(s)
  J.-W. Song and K. Hirao
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 143 Pages: 024102-024102
- DOI
  10.1063/1.4923264
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-23225001
[Journal Article] Assessment of hybrid, meta-hybrid-GGA, and long-range corrected density functionals for the estimation of enthalpies of formation, barrier heights, and ionisation potentials of selected C1-C5 oxygenates2015
- Author(s)
  A. M. El-Nahas, J. M. Simmie, A. H. Mangood, K. Hirao, J.-W. Song, M. A. Watson, T. Taketsugu, and N. Koga
- Journal Title
  
  Mol. Phys.
  
  Volume: 113 Pages: 1630-1635
- DOI
  10.1080/00268976.2014.1002552
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-23225001
[Journal Article] Molecules relevant for organic photovoltaics: a range-separated density functional study2015
- Author(s)
  R. Kar, M. P. Borpuzari, J.-W. Song, and K. Hirao
- Journal Title
  
  Mol. Phys.
  
  Volume: 113 Pages: 2930-2938
- DOI
  10.1080/00268976.2015.1059512
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-23225001
[Journal Article] Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-omega PBE(2Gau)]2015
- Author(s)
  J.-W. Song and K. Hirao
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 143 Pages: 144112-144112
- DOI
  10.1063/1.4932687
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-23225001
[Journal Article] Self-interaction corrections in density functional theory2014
- Author(s)
  T.Tsuneda, K.Hirao
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 140
- DOI
  10.1063/1.4866996
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-24350005
[Journal Article] What makes differences between intra- and inter-molecular charge transfer excitations of conjugated long-chained polyene?: EOM-CCSD and LC-BOP study2014
- Author(s)
  J.-W. Song, K. Hirao
- Journal Title
  
  Theor. Chem. Acc.
  
  Volume: 133
- DOI
  10.1007/s00214-013-1438-5
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] Long-range Correction for Density Functional Theory2014
- Author(s)
  T. Tsuneda, K. Hirao
- Journal Title
  
  WIREs Computational Molecular Science
  
  Volume: -
- DOI
  10.1002/wcms.1178
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-24350005
[Journal Article] Theoretical Study of Isotope Enrichment Caused by Nuclear Volume Effect2014
- Author(s)
  M. Abe, T. Suzuki, Y. Fujii, M. Hada, and K. Hirao
- Journal Title
  
  Journal of Computer Chemistry, Japan
  
  Volume: 13 Issue: 1 Pages: 92-104
- DOI
  10.2477/jccj.2013-0015
- NAID
  130003391635
- ISSN
  1347-1767, 1347-3824
- Language
  English
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25810007, KAKENHI-PROJECT-23225001
[Journal Article] Long-range corrected density functionals combined with local response dispersion: A promising method for weak interactions2013
- Author(s)
  R. Kar, J.-W. Song, T. Sato, K. Hirao
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 34 Pages: 2353-2359
- DOI
  10.1002/jcc.23396
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-23750007
[Journal Article] Long-range corrected functionals satisfy Koopmans’ theorem: calculation of correlation and relaxation energies2013
- Author(s)
  Jong-won Song, Daoling Peng, Kimihiko Hirao
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 32 Pages: 3269-3275
- DOI
  10.1002/jcc.23222
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] Communication: Singularity-free hybrid functional with a Gaussian attenuating exact-exchange (Gau-PBE) in a plane-wave basis2013
- Author(s)
  J.-W. Song, G. Giorgi, K. Yamashita, K. Hirao
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 138
- DOI
  10.1063/1.4811775
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] Special Contribution Japan's K computer Project2012
- Author(s)
  K. Hirao
- Journal Title
  
  FUJITSU SCIENTIFIC & TECHNICAL JOURNAL
  
  Volume: 48 Pages: 385-402
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] The K Computer: User-Friendly2012
- Author(s)
  K. Hirao
- Journal Title
  
  Science
  
  Volume: 338 Pages: 1149-1149
- DOI
  10.1126/science.338.6111.1149-a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] Communication: A new hybrid exchange correlation functional for bandgap calculations using a short-range Gaussian attenuation (Gaussian-Perdue-Burke-Ernzerhof)2011
- Author(s)
  Jong-won Song, Koichi Yamashita, Kimihiko Hirao
- Journal Title
  
  J Chem Phys.
  
  Volume: 135
- DOI
  10.1063/1.3628522
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] An examination of density functional theories on isomerization energy calculations of organic molecules2011
- Author(s)
  Jong-Won Song, Takao Tsuneda, Takeshi Sato, Kimihiko Hirao
- Journal Title
  
  Theoretical Chemistry Accounts
  
  Volume: 130 Pages: 851-857
- DOI
  10.1007/s00214-011-0997-6
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-23750007
[Journal Article] Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions2011
- Author(s)
  Nakata A , Tsuneda T, Hirao K
- Journal Title
  
  J Chem Phys.
  
  Volume: 135
- DOI
  10.1063/1.3665890
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] An Examination of Density Functionals on Aldol, Mannich, and α-Aminoxylation Reaction Enthalpy Calculations2011
- Author(s)
  Raman K. Singh, Takao Tsuneda, Kimihiko Hirao
- Journal Title
  
  Theoretical Chemistry Accounts
  
  Volume: 130 Pages: 153-160
- DOI
  10.1007/s00214-011-0944-6
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001
[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] Exact exchange time-dependent density functional theory with frequency-dependent kernel2006
- Author(s)
  Shigeta Y, Hirata S, Hirao K
- Journal Title
  
  Physical Review A 73
  
  Pages: 101502-101502
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] An efficient state-specific scheme of time-dependent density functional theory2006
- Author(s)
  M.Chiba, T.Tsuneda, K.Hirao
- Journal Title
  
  Chemical Physics Letters 420
  
  Pages: 391-396
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory2006
- Author(s)
  M.Chiba, T.Tsuneda, K.Hirao
- Journal Title
  
  J.Chem.Phys. 124
  
  Pages: 144106-144106
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Reactions associated with ionization in water : A direct ab initio dynamics study of ionization in (H_2O)_<17>2006
- Author(s)
  Furuhama A, Dupuis M, Hirao K
- Journal Title
  
  J.Chem.Phys 124
  
  Pages: 164310-164310
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Acetalization and thioacetalization of cabonyl compounds : A case study based on global and local electrophilicity descriptors2006
- Author(s)
  Roy RK, Usha V, Patel BK, Hirao K
- Journal Title
  
  Journal of Computational Chemistry 27
  
  Pages: 773-780
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Reactions associated with ionization in water : A direct ab initio dynamics study of ionization in (H2O)172006
- Author(s)
  Furuhama A, Dupuis M, Hirao K
- Journal Title
  
  J.Chem.Phys. 124
  
  Pages: 164310-164310
- 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] Are the local electrophilicity descriptors reliable indicators of global electrophilicity trends?2005
- Author(s)
  R.K.Roy V.Usha J.Paulovic, K.Hirao
- Journal Title
  
  J.Phys.Chem.A (in press)
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Are the local electrophilicity descriptors reliable indicators of global electrophilicity trends?2005
- Author(s)
  Roy RK, Usha V, Paulovic J, Hirao K
- Journal Title
  
  Journal of Physical Chemistry A 109
  
  Pages: 4601-4606
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Investigation of dominant electron configurations in time-dependent density functional theory2005
- Author(s)
  Yanagisawa S, Tsuneda T, Hirao K
- Journal Title
  
  Journal of Theoretical and Computational Chemistry 4
  
  Pages: 265-280
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] A density-functional study on pi-aromatic interaction : Benzene dimer and naphthalene dimer2005
- Author(s)
  Sato T, Tsuneda T, Hirao K
- Journal Title
  
  Journal of Chemical Physics 123
  
  Pages: 104307-104307
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] New keys for old keywords. Case studies within the updated paradigms of the hybridization and aromaticity2005
- Author(s)
  Cimpoesu F, Hirao K, Ferbinteanu M, et al.
- Journal Title
  
  MONATSHEFTE FUR CHEMIE 136
  
  Pages: 1071-1085
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[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] Theoretical investigation of adsorption of organic molecules onto Fe (110) surface2005
- Author(s)
  Yanagisawa S, Tsuneda T, Hirao K
- Journal Title
  
  Journal of Molecular. Structure-THEOCHEM 716
  
  Pages: 45-60
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Exact exchange time-dependent density functional theory with frequency-dependent kernel2005
- Author(s)
  Shigeta Y, Hirata S, Hirao K
- Journal Title
  
  Physical Review A 73
  
  Pages: 101502-101502
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms2005
- Author(s)
  J.Paulovic, L.Gagliardi, J.M.Dyke, K.Hirao
- Journal Title
  
  J.Chem.Phys. (in press)
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] A density-functional study on pi-aromatic interaction : Benzene dimer and naphthal ene dimer2005
- Author(s)
  Sato T, Tsuneda T, Hirao K
- Journal Title
  
  Journal of Chemical Physics 123
  
  Pages: 104307-104307
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Theoretical investigation of adsorption of organic molecules onto Fe(110) surface2005
- Author(s)
  Yanagisawa S, Tsuneda T, Hirao K
- Journal Title
  
  Journal of Molecular. Structure-THEOCHEM 716
  
  Pages: 45-60
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Theoretical study of the mechanism of hydrogenation of side-on coordinated dinitrogen activated by Zr binuclear complexes ([eta(5)-C5Me4H](2)Zr](2)(mu(2),eta(2),eta(2)-N-2))2005
- Author(s)
  Miyachi H, Shigeta Y, Hirao K
- Journal Title
  
  Journal of Physical Chemistry A 109・309
  
  Pages: 8800-8808
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Van der Waals interaction studied by density functional theory2005
- Author(s)
  T.Sato, T.Tsuneda, K.Hirao
- Journal Title
  
  Mol.Phys.(Handy special issue) (in press)
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms2005
- Author(s)
  Paulovic J, Gagliardi L, Dyke JM, Hirao K
- Journal Title
  
  Journal of Chemical Physics 122
  
  Pages: 144317-144317
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Theoretical investigations of the adsorptions of organic molecules onto Fe surface2005
- Author(s)
  S.Yanagisawa, T.Tsuneda, Hirao, Y.Matsuzaki
- Journal Title
  
  THEOCHEM (in press)
- Data Source
  KAKENHI-PROJECT-14002004
[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] Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method2005
- Author(s)
  Kamiya M, Sekino H, Tsuneda T, Hirao K
- Journal Title
  
  Journal of Chemical Physics 122
  
  Pages: 234111-234111
- 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)
  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] Theoretical study of the mechanism of hydrogenation of side-on coordinated dinitrogen activated by Zr binuclear complexes ([eta(5)-C5Me4H](2)Zr](2) (mu(2), eta(2), eta(2)-N-2))2005
- Author(s)
  Miyachi H, Shigeta Y, Hirao K
- Journal Title
  
  Journal of Physical Chemistry A 109・309
  
  Pages: 8800-8808
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[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] A long-range-corrected time-dependent density functional theory2004
- Author(s)
  Y.Tawada, T.Tsuneda, S.Yanagisawa, T.Yanai, K.Hirao
- Journal Title
  
  J.Chem.Phys. 120
  
  Pages: 8425-8433
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Effect of out-of-plane vibration on the hydrogen atom transfer reaction in malonaldehyde2004
- Author(s)
  K.Yagi, G.V.Mil'nikov, T.Taketsugu, K.Hirao, H.Nakamura
- Journal Title
  
  Chem.Phys.Lett. 397
  
  Pages: 435-440
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Selective catalytic reduction of Nitric Oxide by Ammonia : The activation mechanism2004
- Author(s)
  Y.Kobayashi, N.Tajima, H.Nakano, K.Hirao
- Journal Title
  
  J.Phys.Chem.B 108
  
  Pages: 12264-12266
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] The effect of spin-orbit coupling on fast neutral chemical reaction, O(3P)+CH3→CH3O2004
- Author(s)
  K.Yagi, T.Takayanagi, T.Taketsugu, K.Hirao
- Journal Title
  
  J.Chem.Phys. 121
  
  Pages: 1383-1389
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] The gas-phase chemiionization reaction between samarium and oxygen atoms : A theoretical study2004
- Author(s)
  Josef Paulovic, Laura Gagliardi, John M.Dyke, Kimihiko Hirao
- Journal Title
  
  J.Chem.Phys. 120
  
  Pages: 9998-10001
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Local reactivity description to predict the strength of Lewis acid sites in alkali cation-exchange zeolites2004
- Author(s)
  R.Ch.Deka, R.K.Roy, K.Hirao
- Journal Title
  
  Chem.Phys.Lett. 389
  
  Pages: 186-190
- Data Source
  KAKENHI-PROJECT-14002004
[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] ab initio vibrational state calculations with a quartic force field : Applications to H2CO,C2H4,CH3OH,CH3CCH, and C6H62004
- Author(s)
  K.Yagi, K.Hirao, T.Taketsugu, M.W.Schmidt, M.S.Gordon
- Journal Title
  
  J.Chem.Phys. 121
  
  Pages: 1383-1389
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Simple and accurate method to evaluate tunneling splitting in polyatomic molecules2004
- Author(s)
  G.V.Mil'nikov, K.Yagi, T.Taketsugu, H.Nakamura K.Hirao
- Journal Title
  
  J.Chem.Phys. 120
  
  Pages: 5036-5045
- 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] The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions2004
- Author(s)
  Yuki Kurashige, Haruyuki Nakano, Kimihiko Hirao
- Journal Title
  
  J.Phys.Chem.A 108
  
  Pages: 3064-3067
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] A local MP2 method with localized orbitals : A parallelized efficient electron correlation method2004
- Author(s)
  Y.Nakao, K.Hirao
- Journal Title
  
  J.Chem.Phys. 120
  
  Pages: 6375-6380
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] The -^*Excited States of Long Linear Polyenes Studied by the CASCI-MRMP Method2004
- Author(s)
  Yuki Kurashige, Haruyuki Nakano, Yoshihide Nakao, Kimihiko Hirao
- Journal Title
  
  Chem.Phys.Lett. 400
  
  Pages: 425-429
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Investigation of dominant electron configurations in time-dependent density functional theory2004
- Author(s)
  S.Yanagisawa, T.Tsuneda, K.Hirao
- Journal Title
  
  J.Theor.Comput.Chem.(APCTCC Special Issue) 4
  
  Pages: 1-16
- Data Source
  KAKENHI-PROJECT-14002004
[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] The Mechanism of Ferromagnetic Coupling in Copper(II)-Gadolinium(III) Complexes2004
- Author(s)
  Josef Paulovic, Fanica Cimpoesu, Marilena Ferbinteanu Kimihiko Hirao
- Journal Title
  
  J.Amer.Chem.Soc. 126
  
  Pages: 3321-3331
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Influence of Pt complex binding on the guanine-cytosine pair : A theoretical study
- Author(s)
  Matsui T, Shigeta Y, Hirao K
- Journal Title
  
  Chem.Phys.Lett. (in press)
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Franck-Condon factors based on anharmonic vibrational wave functions of Polyatomic Molecules
- Author(s)
  Rodriguez-Garcia V, Yagi K, Hirao K, Iwata S, Hirata S
- Journal Title
  
  J.Chem.Phys. (in press)
- NAID
  120000880648
- Description
  「研究成果報告書概要(和文)」より
- 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
[Journal Article] Influence of Pt complex binding on the guanine-cytosine pair : A theoretical study
- Author(s)
  Matsui T, Shigeta Y, Hirao K
- Journal Title
  
  Chem. Phys.Lett (in press)
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Franck-Condon factors based on anharmonic vibrational wave functions of Polyatomic Molecules
- Author(s)
  Rodriguez-Garcia V, Yagi K, Hirao K, Iwata S, Hirata S
- Journal Title
  
  J.Chem.Phys. (in press)
- NAID
  120000880648
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Presentation] Excitation Energies Expressed as Orbital Energies of KS-DFT with LC Functional2020
- Author(s)
  K.Hirao
- Organizer
  Theoretical Chemistry Symposium (Taiwan)
- Invited
- Data Source
  KAKENHI-PROJECT-17H01188
[Presentation] Kohn-Sham軌道エネルギーによる励起エネルギーの表現2019
- Author(s)
  平尾公彦
- Organizer
  分子科学討論会
- Data Source
  KAKENHI-PROJECT-17H01188
[Presentation] Recent Advances in LC-DFT2017
- Author(s)
  K.Hirao
- Organizer
  “Asia Pacific Conference in Theoretical and Computational Chemistry (APCTCC8)”
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Presentation] Recent Advances in Long-range Corrected (LC) DFT2016
- Author(s)
  K. Hirao, J.-W. Song
- Organizer
  The Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry APCTCC7
- Place of Presentation
  Kaoshiung, TAIWAN
- Year and Date
  2016-01-25
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 長距離補正密度汎関数法を用いた結晶系の計算2016
- Author(s)
  川島雪生、平尾公彦
- 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（兵庫県神戸市）
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Recent Advances in Long-range Corrected (LC)DFT2016
- Author(s)
  K. Hirao
- Organizer
  The Third International Conference on Computational Science and Engineering
- Place of Presentation
  Ho Chi Minh City, Vietnam
- Year and Date
  2016-11-28
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] High Performance Computing in Japan: Great Opportunity and Great Challenge in Advanced Computing2016
- Author(s)
  K. Hirao
- Organizer
  Core Research Facilities Annual Symposium 2016 (University of Sydney)
- Place of Presentation
  Sydney, Australia
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Efficient evaluation of short-range Gaussian attenuation Hartree-Fock exchange for periodic systems and large molecules2015
- Author(s)
  J.-W. Song, K. Hirao
- Organizer
  ICCMSE
- Place of Presentation
  Athens, Greece
- Year and Date
  2015-03-20
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] ガウス関数を用いた長距離補正密度汎関数法の加速化2015
- Author(s)
  宋鍾元、平尾公彦
- Organizer
  第18回理論化学討論会
- Place of Presentation
  大阪大学（豊中キャンパス）大阪大学会館（大阪府豊中市）
- Year and Date
  2015-05-20
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Range separated DFT functional2015
- Author(s)
  K. Hirao
- Organizer
  Workshop on "Advances in Electronic Structure Theory"
- Place of Presentation
  Paris, France
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] The K Computer and Computational Chemistry2015
- Author(s)
  K. Hirao
- Organizer
  102nd Indian Science Congress -Advances in Computation of Electronic Structure ACES-2015
- Place of Presentation
  Mumbai, India
- Year and Date
  2015-01-04
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 長距離補正密度汎関数法による金属表面上のCO分子の吸着エネルギーの計算2015
- Author(s)
  宋鍾元、河合宏樹、山下晃一、平尾公彦
- Organizer
  第9回分子科学討論会2015東京
- Place of Presentation
  東京工業大学大岡山キャンパス（東京都目黒区）
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 長距離補正密度汎関数法の高速化アルゴリズムの開発2015
- Author(s)
  川島雪生、平尾公彦
- Organizer
  第9回分子科学討論会2015東京
- Place of Presentation
  東京工業大学大岡山キャンパス（東京都目黒区）
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Efficient evaluation of short-range Gaussian attenuation Hartree-Fock exchange for periodic systems and large molecules2014
- Author(s)
  J.-W. Song, M. A. Watson, K. Hirao
- Organizer
  Molecular Electronic Structure
- Place of Presentation
  Amasya, Turkey
- Year and Date
  2014-09-01
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 長距離補正密度汎関数法を用いた物性計算におけるHF交換積分の解析2014
- Author(s)
  川島雪生、平尾公彦
- Organizer
  第8回分子科学討論会2014東広島
- Place of Presentation
  広島大学、広島県東広島市
- Year and Date
  2014-09-21
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 長距離補正密度汎関数法による分子内電荷移動励起と分子間電荷移動励起の違いの解明2014
- Author(s)
  宋鍾元、平尾公彦
- Organizer
  第17回理論化学討論会
- Place of Presentation
  名古屋大学、愛知県名古屋市
- Year and Date
  2014-05-22
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 長距離補正密度汎関数法におけるHF交換積分の解析2014
- Author(s)
  川島雪生、平尾公彦
- Organizer
  第17回理論化学討論会
- Place of Presentation
  名古屋大学、愛知県名古屋市
- Year and Date
  2014-05-22
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Long-range Corrected DFT Functionals2013
- Author(s)
  K. Hirao
- Organizer
  CRC International Symposium in Strasbourg “Chemical Theory for Complex Systems”
- Place of Presentation
  University of Strasbourg, France
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Singularity-free hybrid functional with a Gaussian attenuating exact-exchange (Gau-PBE) in a plane-wave basis2013
- Author(s)
  J. Song, G. Giacomo, K. Yamashita, K. Hirao
- Organizer
  Sixth Asia-Pacific Conference of Theoretical and Computational Chemistry
- Place of Presentation
  Gyeongju Hilton Hotel, Gyeongju, South Korea
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] The K Computer and Recent Advances in DFT2013
- Author(s)
  K. Hirao
- Organizer
  2013 International Workshop on Computational Science and Engineering
- Place of Presentation
  National Taiwan University, Taipei, Taiwan
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Recent Advances in LC-DFT2013
- Author(s)
  K. Hirao
- Organizer
  4th AICS International Symposium
- Place of Presentation
  RIKEN AICS, Kobe
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Recent Advances in LC-DFT2013
- Author(s)
  K. Hirao
- Organizer
  The 8th General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science – Virtual Organization)
- Place of Presentation
  Tohoku University, Sendai
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Do Long-Range Corrected Density Functionals Satisfy Koopmans 'Theorem?2012
- Author(s)
  Rahul Kar, Kimihiko Hirao
- Organizer
  14^<th> International Congress of Quantum Chemistry
- Place of Presentation
  Boulder, Colorado, USA
- Year and Date
  2012-06-27
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Recent Advances in LC-DFT2012
- Author(s)
  K. Hirao
- Organizer
  Electronic Structure Theory for Strongly Correlated Systems
- Place of Presentation
  Hotel La Torre, Palermo, Italy
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Which is Better : An Error Function or Gaussian Attenuation in Hybrid Density Functional Theory for Solid State Calculations?2012
- Author(s)
  Jong-Won Song, Kimihiko Hirao
- Organizer
  14^<th> International Congress of Quantum Chemistry
- Place of Presentation
  Boulder, Colorado, USA
- Year and Date
  2012-06-27
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] The K Computer and Science2012
- Author(s)
  K. Hirao
- Organizer
  Theory and Applications of Computational Chemistry (TACC2012)
- Place of Presentation
  Pavia, Italy
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Long-range Corrected DFT Functional2012
- Author(s)
  K. Hirao
- Organizer
  Workshop on Dispersion Interactions and Density Functional Theory
- Place of Presentation
  University of Delaware, USA
- Invited
- Data Source
  KAKENHI-PROJECT-23225001

1. NAKANO Haruyuki (90251363)

# of Collaborated Projects: 13 results

# of Collaborated Products: 3 results
2. YAMASHITA Koichi (40175659)

# of Collaborated Projects: 8 results

# of Collaborated Products: 0 results
3. TAKETSUGU Tetsuya (90280932)

# of Collaborated Projects: 6 results

# of Collaborated Products: 0 results
4. TSUNEDA Takao (20312994)

# of Collaborated Projects: 5 results

# of Collaborated Products: 20 results
5. NAKAJIMA Takahito (10312993)

# of Collaborated Projects: 5 results

# of Collaborated Products: 16 results
6. NAKATSUJI Hiroshi (90026211)

# of Collaborated Projects: 5 results

# of Collaborated Products: 0 results
7. IWATA Suehiro (20087505)

# of Collaborated Projects: 5 results

# of Collaborated Products: 0 results
8. MOROKUMA Keiji (40111083)

# of Collaborated Projects: 4 results

# of Collaborated Products: 0 results
9. NAGASE Shigeru (30134901)

# of Collaborated Projects: 3 results

# of Collaborated Products: 0 results
10. SAKAKI Shigeyoshi (20094013)

# of Collaborated Projects: 3 results

# of Collaborated Products: 0 results
11. TAKATSUKA Kazuo (70154797)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
12. KATO Shigeki (20113425)

# of Collaborated Projects: 2 results

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

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
14. NAKAMURA Hiroki (10010935)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
15. FUJIMOTO Hiroshi (40026068)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
16. IMAMURA Akira (70076991)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
17. TSUCHIYA Soji (40012322)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
18. FUENO Takayuki (60029387)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
19. OSAMURA Yoshihiro (50160841)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
20. TANAKA Kiyoshi (00000860)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
21. OBARA Shigeru (80160935)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
22. I'HAYA Yasumasa J. (30017280)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
23. ANNO Toshinobu (50038395)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
24. YAMABE Tokio (80025965)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
25. NISHIMOTO Kichisuke (20046949)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
26. AONA Shigeyuki (70019438)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
27. 山下正廣 (60167707)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
28. 薮下聡 (50210315)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
29. 加藤博史 (80025866)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
30. 古賀伸明 (80186650)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
31. 巽和行 (10155096)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
32. 長岡政隆 (50201679)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
33. 稲垣都士 (10108061)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
34. 山辺信一 (00109117)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
35. 北浦和夫 (30132723)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
36. 立花明知 (40135463)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
37. CEDERBAUM Lo

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
38. HANDY Nichol

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
39. NICHOLAS C.Handy

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
40. LORENZ S.Cederbaum

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
41. LOERNZ Ceder

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
42. NICHOLAS Han

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
43. CARBO Ramon

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
44. KAWASHIMA Yukio

# of Collaborated Projects: 0 results

# of Collaborated Products: 6 results
45. SATO Takeshi

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
46. 宋鍾元

# of Collaborated Projects: 0 results

# of Collaborated Products: 8 results
47. 重田育照

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
48. チェンバン

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
49. 吉澤一成

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
50. 阿部穣里

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
51. 河東田道夫

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Hirao Kimihiko 平尾 公彦

HIRAO Kimihiko 平尾 公彦

平尾 公彦 ヒラオ キミヒコ

Research Projects

Research Products

Co-Researchers

Establishment of Long-Range Corrected Density Functional TheoryPrincipal Investigator

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Development of Density Functional TheoryPrincipal Investigator

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Simulation and Dynamics of Real Chemical SystemsPrincipal Investigator

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次世代分子理論の開発Principal Investigator

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Development of Molecular Theory for Molecular Design and Reaction ControlPrincipal Investigator

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Molecular Physical Chemistry for Molecular Design and Reaction ControlPrincipal Investigator

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Development of ab initio molecular orbital program for large-scale molecular systemsPrincipal Investigator

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固体表面での吸着反応に関する理論的研究Principal Investigator

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物質設計と反応制御の分子物理化学Principal Investigator

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Theoretical Study on the Photoreactions of Biological CompoundsPrincipal Investigator

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希土類錯体の電子状態や結合に関与するf-電子の役割りの理論的解明Principal Investigator

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Pt表面でのNO吸着特性と直接分解反応に関する理論的研究Principal Investigator

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Time-dependent Approach in Theoretical ChemistryPrincipal Investigator

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Hirao Kimihiko 平尾公彦

HIRAO Kimihiko 平尾公彦

平尾公彦ヒラオキミヒコ