Rchr
J-GLOBAL ID：200901016110412128
Update date: Oct. 05, 2024
Hirao Kimihiko
Hirao Kimihiko
Affiliation and department：
Research field (2)：
Basic physical chemistry
, Basic physical chemistry
Research keywords (5)：
Density Functional Theory
, Electron Correlation
, Theory of Electronic Structure
, Theoretical Chemistry
, Quantum Chemistry
Research theme for competitive and other funds (38)：
- 2017 - 2019 LC-DFT (長距離補正密度汎関数法)の確立
- 2011 - 2016 密度汎関数法の新展開
- 2005 - 2010 ナノバイオ系のシミュレーションとダイナミクス
- 2002 - 2005 リアル系のシミュレーションとダイナミクス
- 2001 - 2005 化学を基盤とするヒューマンマテリアル創成
- 2001 - 2002 次世代分子理論の開発
- 2001 - 2002 大規模系の分子理論
- 1999 - 2001 Development of Molecular Theory for Molecular Design and Reaction Control
- 1998 - 2001 物質設計と反応制御の分子物理化学
- 1998 - 2000 Development of ab initio molecular orbital program for large-scale molecular systems
- 1997 - 1998 Theoretical Study on the Photoreactions of Biological Compounds
- 1997 - 1997 固体表面での吸着反応に関する理論的研究
- 1996 - 1997 Time-dependent Approach in Theoretical Chemistry
- 1995 - 1997 Development of parallel ab initio molecular orbital program package
- 1996 - 1996 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
- 1996 - 1996 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
- 1992 - 1996 Theory of Chemical Reaction-Computational Approach
- 1995 - 1995 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
- 1995 - 1995 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
- 1992 - 1995 Many Electron Theory for Molecular System
- 1994 - 1994 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
- 1993 - 1994 DEVELOPMENT OF MOLECULAR THEORY FOR THE CALCULATION OF POTENTIAL ENEGY SURFACES
- 1992 - 1992 星間空間におけるイオン-分子反応の理論的研究
- 1992 - 1992 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
- 1990 - 1992 Molecular Theory of Electronic Structure Design and Control of Reactions and Its Application
- 1991 - 1991 星間空間におけるイオンー分子反応の理論的研究
- 1991 - 1991 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
- 1990 - 1990 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
- 1989 - 1990 Theoretical Studies on the Dynamics of Clusters and Excited States
- 1989 - 1990 Cluster Expansion of the Wavefunction Theory and its Applications
- 1989 - 1989 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
- 1987 - 1987 溶液反応の理論的研究
- 1986 - 1987 Design of New Methods for the Theory of Structure and Reaction of Excited Molecules.
- 1986 - 1986 気相,クラスター,溶液反応の理論的研究
- 1982 - 1982 クラスター展開法による励起分子の理論的研究
- Theory of Chemical Reactions
- Electron Correlation Theory
- Electronic Structure Theory of Molecules
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Papers (264)：
-
Kimihiko Hirao, Takahito Nakajima, Bun Chan. Exploiting the Correlation between the 1s, 2s, and 2p Energies for the Prediction of Core-Level Binding Energies of Si, P, S, and Cl species. The Journal of Physical Chemistry A. 2024. 128. 33. 6879-6897
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Dae-Hwan Ahn, Takahito Nakajima, Kimihiko Hirao, Jong-Won Song. Long-range Corrected Density Functional Theory Including a Two-Gaussian Hartree-Fock Operator for High Accuracy Core-excitation Energy Calculations of Both the Second- and Third-Row Atoms (LC2gau-core-BOP). Journal of Chemical Theory and Computation. 2024
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Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee. The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy. Journal of Computational Chemistry. 2023. 45. 3. 183-192
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Kimihiko Hirao, Takahito Nakajima, Bun Chan. Core-Level 2s and 2p Binding Energies of Third-Period Elements (P, S, and Cl) Calculated by Hartree-Fock and Kohn-Sham ΔSCF Theory. The Journal of Physical Chemistry A. 2023. 127. 38. 7954-7963
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Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee. The core ionization energies calculated by delta SCF and Slater’s transition state theory. The Journal of Chemical Physics. 2023. 158. 6. 064112-064112
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MISC (118)：
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Kimihiko Hirao. The K computer: User-friendly. Science. 2012. 338. 6111. 1149
-
Toru Matsui, Hideaki Miyachi, Yasuteru Shigeta, Kimihiko Hirao. Metal-Assisted Proton Transfer in Guanine-Cytosine Pair: An Approach from Quantum Chemistry. Some Applications of Quantum Mechanics. 2012
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HIRAO Kimihiko. Social responsibility of scientists. 2010. 63. 2. 113-113
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Toru Matsui, Hideaki Miyachi, Yasuyuki Nakanishi, Yasuteru Shigeta, Yasutaka Kitagawa, Mitsutaka Okumura, Kimihiko Hirao. Electronic structure and UV absorption spectra of metal-mediate DNA: an approach from theoretical chemistry. Nucleic acids symposium series (2004). 2009. 53. 181-182
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Jong-Won Song, Seiken Tokura, Takeshi Sato, Mark A. Watson, Kimihiko Hirao. An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP) (vol 127, 154109, 2007). JOURNAL OF CHEMICAL PHYSICS. 2009. 131. 5
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Books (5)：
-
Analytic energy gradients for second-order multire ference perturbation theory(共著)
Recent Advances in Multireference Methods 1999
-
Molecular symmetry and transition state(共著)
Transition State Theory 1999
-
Electronic structure theory
Functionality of Molecular Systems 1997
-
Calculations of the Potentiol Energy Surfaces for Chemical Reactions
New Functionality Materials 1993
-
The SCF Theory. The Cluster Expansion of th Wavefunction Formalism
The SCF Theory(Elsevier) 1990
Education (5)：
- 1974 - 1974 工学博士(京都大学)
- - 1974 Kyoto University
- - 1974 Kyoto University Graduate School, Division of Engineering
- - 1969 Kyoto University Faculty of Engineering
- - 1969 Kyoto University Faculty of Engineering
Professional career (1)：
- (BLANK) (Kyoto University)
Work history (23)：
- 2021/09 - 現在 分子科学会
- 2021/04 - 現在 RIKEN
- 2018 - 現在 Kyoto University Fukui Institute for Fundamental Chemistry
- 2018 - 現在 ひょうご科学技術協会理事長
- 2009 - 現在 The University of Tokyo
- 2018/04 - 2021/03 理化学研究所顧問
- 2010 - 2018 理化学研究所計算科学研究機構機構長
- 2009 - 2010 理化学研究所特任顧問
- 2008 - 2009 東京大学理事・副学長
- 1995 - 2009 The University of Tokyo The Graduate School of Engineering, Department of Applied Chemistry
- 2007 - 2008 東京大学副学長
- 2002 - 2007 The Open University of Japan
- 2004 - 2006 The University of Tokyo The Graduate School of Engineering
- 2002 - 2003 Institute for Molecular Science
- 1993 - 1995 The University of Tokyo The Faculty of Engineering
- 1992 - 1993 Institute for Molecular Science
- 1988 - 1993 名古屋大学教養部教授
- 1983 - 1988 名古屋大学教養部助教授
- 1981 - 1983 名古屋大学教養部講師
- 1979 - 1981 名古屋大学教養部助手
- 1978 - 1979 イギリス・シェフィールド大学研究員
- 1975 - 1979 Shiga University of Medical Science
- 1974 - 1975 カナダ・アルバータ大学博士研究員
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Committee career (2)：
- 2006 - 2012 International Academy of Quantum Molecular Science Secretary General
- 2004 - 2012 Asia Pacific Association of Theoretical & Computational Chemists (APATCC) President
Awards (7)：
- 2024/10 - 公益財団法人 井植記念会 井植文化賞科学技術部門
- 2019 - 兵庫県 兵庫県科学賞
- 2018 - 兵庫県 兵庫県県勢高揚功労賞
- 2010 - European Society of Computational Methods in Sciences and Engineering ICCMSE Award,
- 2008 - 東京応化科学技術振興財団 向井賞
- 2007 - Asia Pacific Association of Theoretical & Computational Chemists Fukui Medal
- 2005 - 日本化学会 日本化学会賞 量子化学における分子理論の開発
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Association Membership(s) (2)：
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