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J-GLOBAL ID：200901058656224882   Update date: Mar. 26, 2025

Nakai Hiromi

ナカイ ヒロミ | Nakai Hiromi
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Affiliation and department：
Waseda University Faculty of Science and Engineering School of Advanced Science and Engineering

About Waseda University Faculty of Science and Engineering School of Advanced Science and Engineering


Job title： Professor
Homepage URL  (1)： http://www.chem.waseda.ac.jp/lab/nakai/index.htm
Research field  (1)： Basic physical chemistry
Research keywords  (6)： 物理化学 ,  Theoretical Chemistry ,  Quantum Chemistry ,  Electronic State Theory ,  Molecular Simulation ,  Machine Learning
Research theme for competitive and other funds  (32)：
  • 2020 - 2025 Innovative energy storage materials based on the peculiar functions realized by isolated molecules/orbitals.
  • 2018 - 2023 Clarification of Ubiquitous Proton Function in Photoreceptive Proteins by Quantum Molecular Dynamics Simulations
  • 2017 - 2020 相対論的2成分法に対する新しいハイブリッド密度汎関数の開発
  • 2014 - 2019 Theoretical Study on Function and Dynamics of Ubiquitous Hydrogen
  • 2014 - 2019 ユビキタス水素の機能とダイナミクスに関する理論的研究
Show all
Papers (502)：
  • Chinami Takashima, Hiromi Nakai. Parallelization of Two-Electron Integrals in Spin-Free Infinite-Order Two-Component Hamiltonian. Journal of Chemical Theory and Computation. 2025
  • Rei Oshima, Hiromi Nakai. Direct Givens rotation method based on error back-propagation algorithm for self-consistent field solution. The Journal of Chemical Physics. 2025
  • Ryosuke Sasaki, Mikito Fujinami, Hiromi Nakai. Application and integration of computer vision technologies for automated recognition and recording of chemical experiments. Bulletin of the Chemical Society of Japan. 2024
  • Shota Ohno, Hiroki Uratani, Hiromi Nakai. Implementation of Nonadiabatic Molecular Dynamics for Intersystem Crossing Based on a Time-Dependent Density-Functional Tight-Binding Method. The Journal of Physical Chemistry A. 2024
  • Ryusei Nishimura, Takeshi Yoshikawa, Ken Sakata, Hiromi Nakai. Excitation configuration analysis for divide-and-conquer excited-state calculation method using dynamical polarizability. The Journal of Chemical Physics. 2024. 160. 24
ｍore...
MISC (20)：
  • 小野 純一, 今井 みの莉, 西村 好史, 中井 浩巳. バクテリオロドプシンの分子動画に基づく大規模量子分子動力学法によるプロトン移動反応の解析. 分子シミュレーション研究会会誌アンサンブル. 2021. 23. 3. 171-175
  • 藤波美起登, 中井浩巳. 機械学習を用いた実験条件最適化と離散量を含む多次元条件最適化への応用. CICSJ Bulletin. 2020. 38. 1. 40-43
  • 三瓶大志, 村上洸太, 水谷優太, 石川敦之, 比護拓馬, 常木英昭, 中井浩巳, 関根泰. CeO2への異種カチオンドープによる担持Fe凝集抑制. 触媒討論会討論会A予稿集(CD-ROM). 2020. 126th
  • 藤波美起登, 清野淳司, 中井浩巳. 量子化学的記述子を用いた反応予測手法の開発と予測に寄与する記述子の解析. 化学工業. 2019. 70. 31-37
  • 西村 好史, 吉川 武司, 中井 浩巳. DCDFTBMDプログラムの公開. Journal of Computer Chemistry, Japan. 2019. 17. 5. A21-A27
ｍore...
Patents (5)：
Books (35)：
  • 手で解く量子化学III-第二量子化・ダイアグラム編
    丸善出版 2025 ISBN:9784621310441
  • 手で解く量子化学II-電子相関法・密度汎関数理論編
    丸善出版 2024 ISBN:9784621308943
  • 手で解く量子化学I-基礎量子化学・Hartree-Fock編
    丸善出版 2022 ISBN:9784621307335
  • 理工系のための一般化学
    東京化学同人 2021 ISBN:9784807909940
  • 化学便覧
    丸善出版 2021 ISBN:9784621305218
ｍore...
Education (4)：
  • 1990 - 1992 Kyoto University Graduate School of Engineering Department of Synthetic Chemistry
  • 1989 - 1990 Kyoto University Graduate School of Engineering Department of Molecular Engineering
  • 1987 - 1989 Kyoto University Graduate School of Engineering Department of Molecular Engineering
  • 1983 - 1987 Kyoto University Faculty of Engineering Department of Chemical Engineering
Professional career (2)：
  • 博士(工学) (京都大学)
  • Doctor(Engineering)
Work history (8)：
  • 2006/04 - 現在 Waseda University Department of Chemistry and Biochemistry, School of Advanced Science and Engineering Professor
  • 2012/09 - 2022/03 Kyoto University
  • 2012/10 - 2017/03 科学技術振興機構 戦略的創造研究推進事業(CREST) 研究領域「元素戦略を基軸とする物質・材料の革新的機能の創出」 研究代表者(兼任)
  • 2004/04 - 2006/03 Waseda University Department of Chemistry, School of Science and Engineering Professor
  • 1998/04 - 2004/03 Waseda University Department of Chemistry, School of Science and Engineering Associate Professor
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Committee career (31)：
  • 2024/09 - 現在 分子科学会 会長(第10期)
  • 2023/10 - 現在 日本学術会議 連携会員(第三部 化学委員会)
  • 2023/05 - 現在 科学技術振興機構(JST) 先端的カーボンニュートラル技術開発(ALCA-Next)資源循環領域・エネルギー変換領域・蓄エネルギー領域 アドバイザー
  • 2022/07 - 現在 日本学術振興会(JSPS) 学術システム研究センター 主任研究員(化学専門調査班)
  • 2022 - 現在 分子科学会 2022年度運営委員
Show all
Awards (11)：
  • 2023/12 - Asia-Pacific Association of Theoretical & Computational Chemists (APATCC) 2024 Fukui Medal Innovative advancements in electronic structure theory for large complex systems
  • 2023/06 - International Academy of Quantum Molecular Science (IAQMS) Member of International Academy of Quantum Molecular Science
  • 2023/02 - 早稲田大学 2022年度春学期早稲田大学ティーチングアワード総長賞 量子化学
  • 2016/05 - Minister of Education, Culture, Sports, Science and Technology (MEXT) The 2016 Commendation for Science and Technology
  • 2016/03 - Chemical Society of Japan CSJ Award for Creative Work
Show all
Association Membership(s) (11)：
Japan Society of Theoretical Chemistry (JSTC) ,  Royal Society of Chemistry (RSC) ,  Asia-Pacific Association of Theoretical & Computational Chemists (APATCC) ,  The World Association of Theoretically Oriented Chemists (WATOC) ,  American Chemical Society (ACS) ,  American Institute of Physics (AIP) ,  ナノ学会 ,  Catalysis Society of Japan ,  Society of Computer Chemistry, Japan ,  Japan Society for Molecular Science ,  Chemical Society of Japan
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