Hiromi Nakai

Profile Information

Affiliation: Professor, Faculty of Science and Engineering School of Advanced Science and Engineering, Waseda University

Degree: 博士(工学)(京都大学)
Doctor(Engineering)

Researcher number: 00243056
ORCID ID: https://orcid.org/0000-0001-5646-2931
J-GLOBAL ID: 200901058656224882
researchmap Member ID: 1000027789

External link: http://www.chem.waseda.ac.jp/lab/nakai/index.htm

早稲田大学先進理工学部化学・生命化学科教授
〔経歴〕1992年京都大学大学院工学研究科合成化学専攻博士後期課程修了。
京都大学工学部合成・生物化学科助手、早稲田大学理工学部化学科専任講師、助教授を経て2004年より教授。
2006年学部再編に伴い現職
〔専門〕理論化学、量子化学、電子状態理論
〔趣味〕テニス
〔連絡先〕E-mail:nakai@waseda.jp

Research Interests

Research Areas

Nanotechnology/Materials / Basic physical chemistry /

Major Research History

Apr, 2006 - Present

Professor, Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University
Sep, 2012 - Mar, 2022

Kyoto University
Oct, 2012 - Mar, 2017

研究代表者（兼任）, 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」, 科学技術振興機構
Apr, 2004 - Mar, 2006

Professor, Department of Chemistry, School of Science and Engineering, Waseda University
Apr, 1998 - Mar, 2004

Associate Professor, Department of Chemistry, School of Science and Engineering, Waseda University
Oct, 2002 - Oct, 2003

Visiting Professor, Rice Univ.(Concurrent)
Apr, 1996 - Mar, 1998

Assistant Professor, Department of Chemistry, School of Science and Engineering, Waseda University
May, 1992 - Mar, 1996

Research Associate, Kyoto Univ.

Major Education

Apr, 1990 - Mar, 1992

Department of Synthetic Chemistry, Graduate School of Engineering, Kyoto University
Apr, 1989 - Mar, 1990

Department of Molecular Engineering, Graduate School of Engineering, Kyoto University
Apr, 1987 - Mar, 1989

Department of Molecular Engineering, Graduate School of Engineering, Kyoto University
Apr, 1983 - Mar, 1987

Department of Chemical Engineering, Faculty of Engineering, Kyoto University

Committee Memberships

Jun, 2020 - Present

理事, 日本化学会
2018 - Present

Board Member, Asia-Pacific Association of Theoretical & Computational Chemists (APATCC)
2017 - Present

Chair, China-Japan-Korea Tripartite Workshop of Theoretical and Computational Chemistry (CJK-WTCC)
2014 - Present

Fellow of Royal Society of Chemistry (FRSC), Royal Society of Chemistry (RSC)
2014 - Present

Board Member, World Association of Theoretical and Computational Chemists (WATOC)
2013 - Present

Board Member, International Society for Theoretical Chemical Physics (ISTCP)
Jun, 2019 - Sep, 2021

President, Japan Society of Theoretical Chemistry
Mar, 2011 - Feb, 2015

理論化学・情報化学・計算化学(TIC)ディビジョン主査, 日本化学会

Major Awards

Papers

490

Fabrication of solid polymer electrolyte based on carboxymethyl cellulose complexed with lithium acetate salt as Lithium‐ion battery separator

Dhea Afrisa Darmawan, Evi Yulianti, Qolby Sabrina, Kensuke Ishida, Aditya Wibawa Sakti, Hiromi Nakai, Edi Pramono, Sun Theo Constan Lotebulo Ndruru

Polymer Composites, Feb 20, 2024
Evaluation of picture change effects on fractional occupation number states in noble gas atoms

Chinami Takashima, Hiromi Nakai

Theoretical Chemistry Accounts, Feb, 2024
Comprehensive image dataset for enhancing object detection in chemical experiments

Ryosuke Sasaki, Mikito Fujinami, Hiromi Nakai

Data in Brief, Feb, 2024
Range Separation Method for Density Functional Theory Based on Two-Electron Infinite-Order Two-Component Hamiltonian

Chinami Takashima, Hiromi Nakai

Journal of Chemical Theory and Computation, Jan 23, 2024
Density-Functional Tight-Binding Molecular Dynamics Study on Fixation Reaction of CO2 to Styrene Oxide Catalyzed by Mg-MOF-74 Metal-Organic Framework

Chien-Pin Chou, Aditya Wibawa Sakti, Yuta Tsuchiya, Yasushi Sekine, Hiromi Nakai

Chemistry Letters, Jan 16, 2024
Quantum mechanical assessment on the optical properties of capsanthin conformers

Permono Adi Putro, Aditya Wibawa Sakti, Faozan Ahmad, Hiromi Nakai, Husin Alatas

Journal of Computational Chemistry, Nov 15, 2023
Matrix-decomposed two-electron integrals in the infinite-order two-component Hamiltonian

Chinami Takashima, Hiromi Nakai

Chemical Physics Letters, Oct, 2023
Born–Oppenheimer molecular dynamics study on collective protein dynamics invoked by ultrafast photoisomerization of retinal chromophore in bacteriorhodopsin

Hiromi Nakai, Hiroki Uratani, Toshiki Morioka, Junichi Ono

Chemical Physics Letters, 140818-140818, Sep, 2023
Neutral-to-ionic photoinduced phase transition of tetrathiafulvalene-p-chloranil by electronic and vibrational excitation: A real-time nuclear–electronic dynamics simulation study

Tatsuki Hanada, Hiroki Uratani, Hiromi Nakai

The Journal of Chemical Physics, 159(5) 054101, Aug 7, 2023 Peer-reviewed
Unveiling controlling factors of the S0/S1 minimum-energy conical intersection (3): Frozen orbital analysis based on the spin-flip theory

Takeshi Yoshikawa, Yasuhiro Ikabata, Hiromi Nakai, Kentaro Ogawa, Ken Sakata

The Journal of Chemical Physics, 158(20), May 28, 2023
Enabling large-scale quantum path integral molecular dynamics simulations through the integration of D<scp>cdftbmd</scp> and i-PI codes

Yoshifumi Nishimura, Hiromi Nakai

The Journal of Chemical Physics, 158(16), Apr 24, 2023
Nanoscale and Real-Time Nuclear–Electronic Dynamics Simulation Study of Charge Transfer at the Donor–Acceptor Interface in Organic Photovoltaics

Hiroki Uratani, Hiromi Nakai

The Journal of Physical Chemistry Letters, 2292-2300, Feb 24, 2023
Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations

Yoshifumi Nishimura, Hiromi Nakai

The Journal of Chemical Physics, 158(5) 054106-054106, Feb, 2023 Peer-reviewed
Divide-and-Conquer Linear-Scaling Quantum Chemical Computations

Hiromi Nakai, Masato Kobayashi, Takeshi Yoshikawa, Junji Seino, Yasuhiro Ikabata, Yoshifumi Nishimura

The Journal of Physical Chemistry A, 127(3) 589-618, Jan 11, 2023
スピン反転凍結軌道解析を用いた円錐交差構造の支配因子に関する理論的研究

Yasuhiro IKABATA, Takeshi YOSHIKAWA, Hiromi NAKAI, Kentaro OGAWA, Ken SAKATA

Journal of Computer Chemistry, Japan, 22(2) 41-49, 2023
光活性イエロータンパク質の光反応サイクルにおける<i>trans-cis</i>光異性化過程の量子的分子動力学シミュレーション解析

Kensuke ISHIDA, Yoshifumi NISHIMURA, Hiromi NAKAI

Journal of Computer Chemistry, Japan, 22(2) 9-11, 2023
Experimental and Theoretical Evidence for Relativistic Catalytic Activity in C–H Activation of N-Phenylbenzamide Using a Cationic Iridium Complex

Chinami Takashima, Hisaki Kurita, Hideaki Takano, Yasuhiro Ikabata, Takanori Shibata, Hiromi Nakai

The Journal of Physical Chemistry A, Oct 14, 2022
Quantum Algorithm of the Divide-and-Conquer Unitary Coupled Cluster Method with a Variational Quantum Eigensolver

Takeshi Yoshikawa, Tomoya Takanashi, Hiromi Nakai

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18(9) 5360-5373, Sep, 2022 Peer-reviewed
Effect of Li+ Addition during Initial Stage of Electrodeposition Process on Nucleation and Growth of Zn

Yusuke Onabuta, Masahiro Kunimoto, Songyi Wang, Yasuhiro Fukunaka, Hiromi Nakai, Takayuki Homma

Journal of The Electrochemical Society, 169 092504, Sep 1, 2022 Peer-reviewed
Hydroxide Ion Mechanism for Long‐Range Proton Pumping in the Third Proton Transfer of Bacteriorhodopsin

Junichi Ono, Chika Okada, Hiromi Nakai

ChemPhysChem, Jul 11, 2022

Misc.

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

小野純一, 今井みの莉, 西村好史, 中井浩巳

分子シミュレーション研究会会誌アンサンブル, 23(3) 171-175, Jul, 2021
CeO₂への異種カチオンドープによる担持Fe凝集抑制

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

触媒討論会討論会A予稿集(CD-ROM), 126th, 2020
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

藤波美起登, 清野淳司, 中井浩巳

化学工業, 70 31-37, Dec, 2019 Invited
DCDFTBMDプログラムの公開

西村好史, 吉川武司, 中井浩巳

Journal of Computer Chemistry, Japan, 17(5) A21-A27, Mar, 2019
電場を用いたアンモニア合成における卑金属触媒の探索

田中雄太, 村上洸太, 堺竜哉, 都甲健太, 伊東一陽, 石川敦之, 比護拓馬, 矢部智宏, 小河脩平, 池田昌稔 …

触媒討論会講演予稿集(CD-ROM), 123rd, 2019
電場アンモニア合成におけるSrZrO₃担体へのドープ効果

田中雄太, 村上洸太, 林流石, 堺竜哉, 石川敦之, 小河脩平, 常木英昭, 萩庭尚道, 中井浩巳, 関根泰

触媒討論会討論会A予稿集(CD-ROM), 124th, 2019
人工知能を用いた化学反応の予測と反応条件最適化

藤波美起登, 清野淳司, 中井浩巳

マテリアルズ・インフォマティクスによる材料開発と活用集（技術情報協会）、第8章, 379-384, Jan, 2019 Invited
理論化学とインフォマティクスの融合による反応設計

藤波美起登, 清野淳司, 中井浩巳

化学と工業, 71(8), Aug, 2018 Invited
表面プロトン伝導を用いたアンモニア合成の反応メカニズム

村上洸汰, 中坪秀彰, 真鍋亮, 上手裕紀子, 久井雄大, 小河脩平, 常木英昭, 池田昌稔, 石川敦之, 中井浩巳 …

触媒討論会討論会A予稿集, 122nd, 2018
表面プロトン伝導を用いたアンモニア合成

村上洸太, 中坪秀彰, 真鍋亮, 上手裕紀子, 久井雄大, 小河脩平, 常木英昭, 池田昌稔, 石川敦之, 中井浩巳 …

固体イオニクス討論会講演要旨集, 44th, 2018
インフォマティクスとの融合による理論化学研究

清野淳司, 中井浩巳

化学工業, 69(1) 53-58, Jan, 2018 Invited
分割統治型密度汎関数強束縛 (DC-DFTB)法に対する最近の開発と応用

西村好史, 中井浩巳

分子シミュレーション研究会会誌アンサンブル, 20(1) 18-23, Jan, 2018
インフォマティクスとの融合による理論化学研究の推進

清野淳司, 中井浩巳

PETROTECH, 40(5) 353-358, May, 2017 Invited
人工知能を用いた化学反応の予測：新材料開発のスピードアップに向けて

藤波美起登, 清野淳司, 中井浩巳

Material Stage, 17(11) 70-75, Feb, 2017 Invited
局所ユニタリー変換を用いた効率的な2成分相対論的密度汎関数理論の開発

大山拓郎, 速水雅生, 五十幡康弘, 清野淳司, 中井浩巳, 中井浩巳, 中井浩巳, 中井浩巳

分子科学討論会講演プログラム&要旨(Web), 11th, 2017
インフォマティクスによる反応の設計と予測－コンピュータを用いた化学反応の予言を目指して

藤波美起登, 清野淳司, 中井浩巳

化学, 71 68, Nov, 2016 Invited
分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)法によるナノスケール系化学反応シミュレーション

西村好史, 中井浩巳

分子シミュレーション研究会会誌アンサンブル, 18(2) 95-101, Apr, 2016
Special Issue: Seventh congress of the international society for theoretical chemical physics

Hiromi Nakai, Kazunari Yoshizawa, Koji Ando, Takahito Nakajima, Erkki J. Braendas

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113(3) 171-172, Feb, 2013
Development of Divide-and-Conquer Quantum Chemical Code for Biomolecules and Nano Materials

M. Kobayashi, P. Saparpakorn, H. Nakai

31st Annual Conference of Japan Society for Simulation Technology, 2012
23pQA-4 Recent development of large-scale electron correlation calculations(Current status and future perspectives of accurate electronic structure calculations)

Nakai Hiromi

Meeting abstracts of the Physical Society of Japan, 65(2) 110-110, Aug 18, 2010

Books and Other Publications

理工系のための一般化学

柴田, 高範, 石原, 浩二, 井村, 考平, 鹿又, 宣弘, 寺田, 泰比古, 中井, 浩巳, 中尾, 洋一, 中田, 雅久, 古川, 行夫, 山口, 正 (Role: Joint author, 3．化学結合)

東京化学同人, Jan, 2021 (ISBN: 9784807909940)
化学便覧

日本化学会, 篠原, 久典 (Role: Joint editor, 17章理論化学、計算化学、情報化学)

丸善出版, Jan, 2021 (ISBN: 9784621305218)
物理化学

安藤, 耕司, 中井, 浩巳

化学同人, 2019 (ISBN: 9784759818475)
化学原理の発見:縮重系励起の対称則

H. Nakai

J. Comput. Chem. Jpn., Apr, 2012
Description of Core Ionized and Excited States by Density Functional Theory and Time-dependent Density Functional Theory

Y. Imamura, H. Nakai

Advances in the Theory of Atomic and Molecular Systems, Apr, 2012
How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculation: the case of divide-and-conquer method

M. Kobayashi, H. Nakai

Phys. Chem. Chem. Phys., Mar, 2012
Meso-scale Quantum Chemistry

H. Nakai, Y. Imamura, Y. Kikuchi, M. Kobayashi, T. Akama, J. Seino

Meso???, Jan, 2012
量子化学に基づく原子・分子のシミュレーション

中井浩巳, 大越昌樹

日本シミュレーション学会誌「シミュレーション」, Dec, 2011
炭素原子の電子配置

中井浩巳

『炭素学』, Oct, 2011
理論化学における理論の革新

中井浩巳

「化学のブレークスルー」, Oct, 2011
ナノ科学のための分割統治量子化学計算法

小林正人, 中井浩巳

ナノ学会会報「次世代スパコン特集」, Mar, 2011
巨大分子系の量子化学法

中井浩巳

CSJカレントレビュー・シリーズ第8巻「巨大分子系の計算化学-超大型計算機時代の理論化学の新展開」, Mar, 2011
理論化学における理論の革新

中井浩巳

別冊化学「化学のブレークスルー【理論化学編】」, May, 2010
Divide-and-conquer approaches to quantum chemistry: Theory and implementation

M. Kobayashi, H. Nakai

Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications, Feb, 2010
Rules for excited states of degenerate systems: Interpretation by frozen orbital analysis

H. Nakai

Advances in the Theory of Atomic and Molecular Systems: Conceptual and Computational Advances in Quantum Chemistry’ Progress in Theoretical Chemistry and Physics, Apr, 2009
化学の領域を広げる巨大分子の電子状態計算

小林正人, 中井浩巳

化学, Nov, 2008
Development of linear scaling techniques based on divide-and-conquer method

H. Nakai, T. Akama, M. Kobayashi

Bull. Soc. Discrete Variational Xα, Sep, 2008
インシリコ・ケミストリー〜高性能量子化学計算環境の構築〜

中井浩巳

早稲田産学連携レビュー2009, Sep, 2008
メソ物質設計のための線形スケーリング量子化学計算

中井浩巳

化学と工業, Aug, 2008
エネルギー密度解析による表面モデルの検証および触媒作用の解明

中井浩巳, 菊池那明, 今村穣

触媒, Jul, 2008

Professional Memberships

Research Projects

Innovative energy storage materials based on the peculiar functions realized by isolated molecules/orbitals.

Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (S), Japan Society for the Promotion of Science, Aug, 2020 - Mar, 2025
Clarification of Ubiquitous Proton Function in Photoreceptive Proteins by Quantum Molecular Dynamics Simulations

Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (S), Grant-in-Aid for Scientific Research (S), Japan Society for the Promotion of Science, Jun, 2018 - Mar, 2023
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

科学研究費助成事業特別研究員奨励費, 特別研究員奨励費, 日本学術振興会, Nov, 2017 - Mar, 2020

中井浩巳, MAIER TONI
Theoretical Study on Function and Dynamics of Ubiquitous Hydrogen

Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (A), Japan Society for the Promotion of Science, Jun, 2014 - Mar, 2019

Nakai Hiromi, IKABATA Yasuhiro, ONO Junichi
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

科学研究費助成事業基盤研究(A), 基盤研究(A), 日本学術振興会, Jun, 2014 - Mar, 2019

中井浩巳, 安藤耕司
Development of advanced energy storage system based on overall strategies on new materials and new interface

Grants-in-Aid for Scientific Research, Grant-in-Aid for Specially Promoted Research, Japan Society for the Promotion of Science, 2015 - 2019

YAMADA Atsuo, OKUBO masashi, YAMADA yuki, NISHIMURA shin-ichi, TATEYAMA yoshitaka, HARADA yoshihisa, ASAKURA daisuke, NAKAI Hiromi, OTANI minoru, YABUUCHI naoaki
Development of accurate quantumchemical computation method for condensed-phase therodynamic properies

Grants-in-Aid for Scientific Research Grant-in-Aid for Challenging Exploratory Research, Grant-in-Aid for Challenging Exploratory Research, Japan Society for the Promotion of Science, Apr, 2015 - Mar, 2018

NAKAI Hiromi
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

科学研究費助成事業(基盤研究(A)), 基盤研究(A), 科学研究費助成事業(早稲田大学), 2014 - 2018
凝縮系の熱力学量に対する高精度量子化学計算法の開発

科学研究費助成事業(挑戦的萌芽研究), 挑戦的萌芽研究, 科学研究費助成事業(早稲田大学), 2015 - 2017
Development of Real-Time Formula of Molecular Theory and Its Applications to Nonequilibrium Processes

Grants-in-Aid for Scientific Research, Grant-in-Aid for Challenging Exploratory Research, Japan Society for the Promotion of Science, Apr, 2010 - Mar, 2013

NAKAI Hiromi, SAITO Shinji
Development of Real-Time Formula of Molecular Theory and Its Applications to Nonequilibrium Processes

Grants-in-Aid for Scientific Research, Grant-in-Aid for Challenging Exploratory Research, Japan Society for the Promotion of Science, 2010 - 2012

NAKAI Hiromi, SAITO Shinji
Development of Real-Time Formula of Molecular Theory and Its Applications to Nonequilibrium Processes

Grants-in-Aid for Scientific Research Grant-in-Aid for Challenging Exploratory Research, Grant-in-Aid for Challenging Exploratory Research, Japan Society for the Promotion of Science, 2010 - 2012

NAKAI Hiromi, SAITO Shinji
Development of accelerated quantum dynamics theory

Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research on Priority Areas, Grant-in-Aid for Scientific Research on Priority Areas, Japan Society for the Promotion of Science, 2006 - 2009

NAKAI Hiromi, IMAMURA Yutaka, KOBAYASHI Masato, SATO Takeshi, KIKUCHI Yasuaki, ATSUMI Teruo
Innovation of 6 Coordinate Hypervalent Compounds Bearing Carbon and Phosphorus as Central Atoms

Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (C), Grant-in-Aid for Scientific Research (C), Japan Society for the Promotion of Science, 2005 - 2006

AKIBA Kin-ya, SHIBATA Takanori, NAKAI Hiromi, KIKUTI Yasuaki
電子および原子核波動関数の同時決定法の開発とその応用

科学研究費助成事業萌芽研究, 萌芽研究, 日本学術振興会, 2004 - 2006

中井浩巳, 星野稔, 山内佑介, 菊池那明, 袖山慶太郎
量子化学計算におけるLinear-Scaling法の開発とその応用

科学研究費助成事業若手研究(A), 若手研究(A), 日本学術振興会, 2002 - 2004

中井浩巳
表面励起プロセスの電子的メカニズムに関する理論的研究

科学研究費助成事業特定領域研究, 特定領域研究, 日本学術振興会, 2002 - 2002

中井浩巳, 馬場健
励起分子と固体触媒の構造・振動状態・反応性に関する理論的研究

科学研究費助成事業特定領域研究(A), 特定領域研究(A), 日本学術振興会, 2000 - 2001

中井浩巳
ヘテロバイメタリッククラスターの触媒作用に関する理論的研究

科学研究費助成事業奨励研究(A), 奨励研究(A), 日本学術振興会, 1999 - 2000

中井浩巳
分子設計による機能性新素材開発

ハイテク・リサーチ・センター整備事業, 文部科学省, 1996 - 2000

Industrial Property Rights

特開2013-158718 二酸化炭素吸収液及びその調製方法

佐藤裕, 山中康朗, 古川行夫, 中井浩巳, 鹿又宣弘, 山本浩之
特許第4500248号半導体記憶装置

三木浩史, 中井浩巳, 櫛田惠子, 嶋本泰洋, 高▼谷信一郎, 藤崎芳久
特許第3940176号半導体記憶装置

三木浩史, 中井浩巳, 櫛田惠子, 嶋本泰洋, 高▼谷信一郎, 藤崎芳久
特開2006-066934 半導体記憶装置

三木浩史, 中井浩巳, 櫛田惠子, 嶋本泰洋, 高▼谷信一郎, 藤崎芳久
WO1998-031053 半導体記憶装置

三木浩史, 中井浩巳, 櫛田惠子, 嶋本泰洋, 高▼谷信一郎, 藤崎芳久

Profile Information

Research Interests

Research Areas

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