Yoshikawa Takeshi 吉川武司

… Alternative Names

YOSHIKAWA Takeshi 吉川武司

Less

Researcher Number	10754799
Other IDs
Affiliation (Current)	2025: 東邦大学, 薬学部, 准教授
Affiliation (based on the past Project Information) *help	2020 – 2022: 東邦大学, 薬学部, 准教授
Review Section/Research Field	Principal Investigator Basic Section 32010:Fundamental physical chemistry-related Except Principal Investigator Broad Section E
Keywords	Principal Investigator 光反応サイクル / 光受容タンパク質 / プロトン移動 / cis-trans異性化 / is-trans異性化 / 円錐交差構造 / 光活性イエロータンパク質 / 密度汎関数強束縛法 Except Principal Investigator GPUアクセラレータ / 励起状態ダイナミクス … More / 分割統治型密度汎関数強束縛法 / 励起状態 / 光活性イエロータンパク質（PYP） / バクテリオロドプシン（BR） / 量子的分子動力学（QMD）法 / 非断熱遷移 / 励起状態 / 光活性イエロータンパク質 / FoF1-ATP合成酵素 / バクテリオロドプシン / 遍在プロトン / 量子的分子動力学法 / 光受容タンパク質 Less

Development of large-scale excited-state dynamics and practical application to photoactive yellow proteinsPrincipal Investigator
- Principal Investigator
  
  YOSHIKAWA Takeshi
- Project Period (FY)
  2020 – 2022
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Toho University
Clarification of Ubiquitous Proton Function in Photoreceptive Proteins by Quantum Molecular Dynamics Simulations
- Principal Investigator
  
  Nakai Hiromi
- Project Period (FY)
  2018 – 2022
- Research Category
  
  Grant-in-Aid for Scientific Research (S)
- Review Section
  
  Broad Section E
- Research Institution
  Waseda University

All 2023 2022 2021 2020 2019 2018

All Journal Article Presentation

[Journal Article] Iridium-Catalyzed Branch-Selective Hydroalkylation of Simple Alkenes with Malonic Amides and Malonic Esters2023
- Author(s)
  Sawano Takahiro、Ono Masaki、Iwasa Ami、Hayase Masaya、Funatsuki Juri、Sugiyama Ayumu、Ishikawa Eri、Yoshikawa Takeshi、Sakata Ken、Takeuchi Ryo
- Journal Title
  
  The Journal of Organic Chemistry
  
  Volume: 88 Issue: 3 Pages: 1545-1559
- DOI
  10.1021/acs.joc.2c02599
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05436
[Journal Article] Divide-and-Conquer Linear-Scaling Quantum Chemical Computations2023
- Author(s)
  H. Nakai, M. Kobayashi, T. Yoshikawa, J. Seino, Y. Ikabata, Y. Nishimura
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 127 Issue: 3 Pages: 589-618
- DOI
  10.1021/acs.jpca.2c06965
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K04998, KAKENHI-PROJECT-21K05002, KAKENHI-PUBLICLY-21H05544, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20H04241
[Journal Article] Quantum Algorithm of the Divide-and-Conquer Unitary Coupled Cluster Method with a Variational Quantum Eigensolver2022
- Author(s)
  Yoshikawa Takeshi、Takanashi Tomoya、Nakai Hiromi
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 18 Issue: 9 Pages: 5360-5373
- DOI
  10.1021/acs.jctc.2c00602
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20K05436
[Journal Article] Effect of Propargylic Substituents on Enantioselectivity and Reactivity in Ruthenium-Catalyzed Propargylic Substitution Reactions: A DFT Study2022
- Author(s)
  Sakata Ken、Uehara Yuuri、Kohara Shiona、Yoshikawa Takeshi、Nishibayashi Yoshiaki
- Journal Title
  
  ACS Omega
  
  Volume: 7 Issue: 41 Pages: 36634-36642
- DOI
  10.1021/acsomega.2c04645
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-22K19041, KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-20K05532, KAKENHI-PROJECT-20K21203, KAKENHI-PROJECT-20H05671
[Journal Article] Enantioselectivity in Ruthenium‐Catalyzed Propargylic Substitution Reactions of Propargylic Alcohols with Acetone: A DFT Study2021
- Author(s)
  Sakata Ken、Goto Yui、Yoshikawa Takeshi、Nishibayashi Yoshiaki
- Journal Title
  
  Chemistry An Asian Journal
  
  Volume: 16 Issue: 22 Pages: 3760-3766
- DOI
  10.1002/asia.202100984
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-20K05532, KAKENHI-PROJECT-20K21203, KAKENHI-PROJECT-20H05671
[Journal Article] Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding2021
- Author(s)
  Hiroki Uratani, Takeshi Yoshikawa, and Hiromi Nakai
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 17 Issue: 3 Pages: 1290-1300
- DOI
  10.1021/acs.jctc.0c01155
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18J21325, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20K05436
[Journal Article] Development of Quantum Algorithm qUCC-LR for Excited-State Calculation Using Dynamic Polarizability2021
- Author(s)
  TAKANASHI Tomoya、YOSHIKAWA Takeshi、NAKAI Hiromi
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 20 Issue: 4 Pages: 140-143
- DOI
  10.2477/jccj.2022-0007
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Open Access
- Data Source
  KAKENHI-PROJECT-20K05436
[Journal Article] Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method2020
- Author(s)
  Yoshikawa Takeshi、Yoshihara Jyunya、Nakai Hiromi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 152 Issue: 2 Pages: 024102-024102
- DOI
  10.1063/1.5124909
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems2020
- Author(s)
  Yoshikawa Takeshi、Doi Toshiki、Nakai Hiromi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 152 Issue: 24 Pages: 244111-244111
- DOI
  10.1063/1.5144527
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18H05264
[Journal Article] Unveiling controlling factors of the S0/S1 minimum energy conical intersection (2): Application to penalty function method2020
- Author(s)
  Mayu Inamori, Yasuhiro Ikabata, Takeshi Yoshikawa, Hiromi Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 152 Issue: 14 Pages: 144108-144108
- DOI
  10.1063/1.5142592
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18H05264
[Journal Article] Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications2020
- Author(s)
  Mayu Inamori, Takeshi Yoshikawa, Yasuhiro Ikabata, Yoshifumi Nishimura, Hiromi Nakai
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 41 Issue: 16 Pages: 1538-1548
- DOI
  10.1002/jcc.26197
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18H05264
[Journal Article] Fast Nonadiabatic Molecular Dynamics via Spin-Flip Time-Dependent Density-Functional Tight-Binding Approach: Application to Nonradiative Relaxation of Tetraphenylethylene with Locked Aromatic Rings2020
- Author(s)
  Uratani Hiroki、Morioka Toshiki、Yoshikawa Takeshi、Nakai Hiromi
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 16 Issue: 12 Pages: 7299-7313
- DOI
  10.1021/acs.jctc.0c00936
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18J21325, KAKENHI-PROJECT-18H05264
[Journal Article] Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method2020
- Author(s)
  Komoto Nana、Yoshikawa Takeshi、Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 16 Issue: 4 Pages: 2369-2378
- DOI
  10.1021/acs.jctc.9b01268
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18H05264
[Journal Article] Machine-learned electron correlation model based on frozen core approximation2020
- Author(s)
  Yasuhiro Ikabata, Ryo Fujisawa, Junji Seino, Takeshi Yoshikawa, Hiromi Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 153 Issue: 18 Pages: 184108-184108
- DOI
  10.1063/5.0021281
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-18H05264
[Journal Article] Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method2019
- Author(s)
  Komoto Nana、Yoshikawa Takeshi、Ono Junichi、Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 15 Issue: 3 Pages: 1719-1727
- DOI
  10.1021/acs.jctc.8b01214
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐Binding2019
- Author(s)
  Yoshikawa Takeshi、Komoto Nana、Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 40 Issue: 31 Pages: 2778-2786
- DOI
  10.1002/jcc.26053
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Development of the Divide-and-Conquer Based Single Reference Theory for Static Correlation Systems with Finite Temperature Scheme2018
- Author(s)
  DOI Toshiki、YOSHIKAWA Takeshi、NAKAI Hiromi
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 17 Issue: 5 Pages: 212-214
- DOI
  10.2477/jccj.2018-0057
- NAID
  130007601610
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Development of the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method for Photoreceptor Protein2018
- Author(s)
  KOMOTO Nana、YOSHIKAWA Takeshi、ONO Junichi、NAKAI Hiromi
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 17 Issue: 3 Pages: 127-129
- DOI
  10.2477/jccj.2018-0032
- NAID
  130007498426
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Fractional-occupation-number based divide-and-conquer coupled-cluster theory2018
- Author(s)
  Yoshikawa Takeshi、Nakai Hiromi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 712 Pages: 184-189
- DOI
  10.1016/j.cplett.2018.09.056
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Release of DCDFTBMD Program2018
- Author(s)
  NISHIMURA Yoshifumi、YOSHIKAWA Takeshi、NAKAI Hiromi
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 17 Issue: 5 Pages: A21-A27
- DOI
  10.2477/jccj.2018-0052
- NAID
  130007617968
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 塩化亜鉛触媒とグリニャール反応剤を用いるニトリルへのアルキル付加反応の理論的研究2023
- Author(s)
  椿紗穂里, 梅澤美帆, 吉川武司, 坂田健, 桑野葵咲, 飛鳥居里穂, 永吉絢子, 星原遥花, 平田翼, 波多野学
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] 塩化亜鉛触媒とグリニャール反応剤を用いるニトリルへのアルキル付加反応2023
- Author(s)
  波多野学, 桑野葵咲, 飛鳥居里穂, 永吉絢子, 星原遥花, 平田翼, 梅澤美帆, 椿紗穂里, 吉川武司, 坂田健
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] シリルアルキノールのタンデム型脱水-環化反応に関する量子化学的検討2023
- Author(s)
  青木心呂, 篠木政孝, 平田修都, 吉川武司, 坂田健, 沖津貴志, 矢倉隆之, 波多野学
- Organizer
  日本薬学会第143年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] B(C6F5)3触媒を用いたトロポンの逆電子要請型ディールス・アルダー反応に関する量子化学的研究2023
- Author(s)
  坂田健, 鈴木彩梨奈, 杉本翼, 吉川武司
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] 全電子数保存条件と非整数占有数を用いた分割統治型時間依存結合摂動法の開発2023
- Author(s)
  西村龍星, 吉川武司, 坂田健, 中井浩巳
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] 全電子数保存条件と非整数占有数を用いた分割統治型時間依存結合摂動法の開発2023
- Author(s)
  西村龍星，吉川武司，坂田健，中井浩巳
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] ルイス酸触媒を用いたトロポンの逆電子要請型ディールズ-アルダー反応に関する量子化学的検討2022
- Author(s)
  鈴木彩梨奈, 杉本翼, 吉川武司, 坂田健
- Organizer
  日本コンピュータ化学会2022年春季年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] 光活性イエロータンパク質の光異性化過程に対する量子的分子動力学シミュレーション2022
- Author(s)
  石田賢亮, 西村好史, 吉川武司, 中井浩巳
- Organizer
  第36回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] シリルアルキノールのタンデム型脱水－環化反応2022
- Author(s)
  沖津貴志、吉川遼、湯田靜、青木心呂、吉川武司、坂田健、波多野学
- Organizer
  日本薬学会第142年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] イリジウム触媒によるマロン酸アミドを用いた単純アルケンへのヒドロアルキル化反応の反応機構2022
- Author(s)
  澤野卓大、小野真輝、岩佐安美、吉川武司、坂田健、武内亮
- Organizer
  日本化学会第102春季年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] 非整数占有数を用いた分割統治型時間依存結合摂動法の開発2022
- Author(s)
  西村龍星，吉川武司，中井浩巳
- Organizer
  第12回量子化学スクール
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] アルキノールの脱水－求電子的環化反応の理論的研究2022
- Author(s)
  青木心呂. 吉川武司, 吉川遼, 湯田靜, 沖津貴志, 波多野学, 坂田健
- Organizer
  日本コンピュータ化学会2022年春季年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] Chirgwin-Coulson weight法を用いた配置解析法の開発とその応用：四電子励起配置までの拡張2022
- Author(s)
  吉川武司, 池本拓夢, 坂田健
- Organizer
  第16回分子科学討論会2022
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] N-スルホニル-1-アザ-1,3,-ブタジエンにおける逆電子要請型ディールズ-アルダー反応の量子化学的検討2022
- Author(s)
  呉友維, 吉川武司, 坂田健
- Organizer
  日本コンピュータ化学会2022年春季年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] 光学活性硫黄架橋二核ルテニウム触媒を用いたプロパルギル位置換反応における不斉発現機構に関する DFT 計算2022
- Author(s)
  坂田健, 後藤優衣, 上原悠莉, 小原汐菜, 吉川武司, 西林仁昭
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] 光活性イエロータンパク質の光異性化過程に対する量子的分子動力学シミュレーション2022
- Author(s)
  石田賢亮，西村好史，吉川武司，中井浩巳
- Organizer
  第36回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 光学活性硫黄架橋二核ルテニウム触媒を用いた不斉プロパルギル位置換反応に関する量子化学的研究2022
- Author(s)
  坂田健、後藤優衣、吉川武司、西林仁昭
- Organizer
  日本化学会第102春季年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] スピン対称性を満足するスピン反転時間依存密度汎関数強束縛法2022
- Author(s)
  吉川武司、浦谷浩輝、大野陸、坂田健、中井浩巳
- Organizer
  日本化学会第102春季年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] 触媒的アンモニア酸化反応におけるルテニウム触媒の置換基効果に関する量子化学的研究2022
- Author(s)
  坂田健, 吉川武司, 矢野資, 西林仁昭
- Organizer
  第16回分子科学討論会2022
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] 分割統治型励起状態計算に基づく非断熱分子動力学法：凝縮系における無輻射失活過程への展開2021
- Author(s)
  浦谷浩輝、森岡俊貴、吉川武司、中井浩巳
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] Spin-flip型密度汎関数強束縛法のダイナミクスシミュレーションへの拡張及び光活性タンパク発色団の光異性化への応用2021
- Author(s)
  森岡俊貴, 浦谷浩輝, 吉川武司, 中井浩巳
- Organizer
  日本化学会第101春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Recent developments in divide-and-conquer density functional tight-binding method2021
- Author(s)
  Yoshifumi Nishimura, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  Pacifichem2021
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] DCDFTBMDプログラムによる励起状態ダイナミクス研究への展開2021
- Author(s)
  中井浩巳，西村好史，吉川武司，浦谷浩輝，五十幡康弘，河本奈々，稲森真由
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Recent developments in divide-and-conquer density functional tight-binding method2021
- Author(s)
  Yoshifumi Nishimura, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  Pacifichem2020
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] スピン反転凍結軌道解析を用いた円錐交差構造における支配因子の理論的解明とその応用2021
- Author(s)
  吉川武司，五十幡康弘，中井浩巳，小川賢太郎，坂田健
- Organizer
  日本コンピュータ化学会2021年春季年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] スピン反転凍結軌道解析を用いた円錐交差構造における支配因子の理論的解明とその応用2021
- Author(s)
  吉川武司，五十幡康弘，中井浩巳，小川賢太郎，坂田健
- Organizer
  日本コンピュータ化学会2021年春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 動的分極率による励起状態計算へ向けた量子アルゴリズムqUCC-LR開発2021
- Author(s)
  高梨倫哉，吉川武司，中井浩巳
- Organizer
  日本コンピュータ化学会2021年秋季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治型励起状態計算に基づく非断熱分子動力学法：凝縮系における無輻射失活過程への展開2021
- Author(s)
  浦谷浩輝，森岡俊貴，吉川武司，中井浩巳
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 動的分極率による励起状態計算へ向けた量子アルゴリズムqUCC-LR開発2021
- Author(s)
  高梨倫哉, 吉川武司, 中井浩巳
- Organizer
  日本コンピュータ化学会2021年秋季年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] Spin-flip型密度汎関数強束縛法のダイナミクスシミュレーションへの拡張及び光活性タンパク発色団の光異性化への応用2021
- Author(s)
  森岡俊貴, 浦谷浩輝，吉川武司, 中井浩巳
- Organizer
  日本化学会第101春季年会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] Large-scale excited-state nonadiabatic molecular dynamics simulations with divide-and-conquer approach2021
- Author(s)
  Hiroki Uratani, Toshiki Morioka, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  第36回化学反応討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] DCDFTBMDプログラムによる励起状態ダイナミクス研究への展開2021
- Author(s)
  中井浩巳，西村好史，吉川武司，浦谷浩輝，五十幡康弘，河本奈々，稲森真由
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] スピン反転法に基づく凍結軌道解析を用いたS0/S1円錐交差構造の理論的解明2021
- Author(s)
  吉川武司，五十幡康弘，中井浩巳，小川賢太郎，坂田健
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] スピン反転法に基づく凍結軌道解析を用いたS0/S1円錐交差構造の理論的解明2021
- Author(s)
  吉川武司，五十幡康弘，中井浩巳，小川賢太郎，坂田健
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] 機械学習型電子相関モデルの開発 : 凍結内殻近似の適用2020
- Author(s)
  藤澤遼, 五十幡康弘, 清野淳司, 吉川武司, 中井浩巳
- Organizer
  分子科学会オンライン討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 機械学習を用いた価電子の相関エネルギー予測2020
- Author(s)
  藤澤遼, 五十幡康弘, 清野淳司, 吉川武司, 中井浩巳
- Organizer
  第10回CSJ化学フェスタ2020
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治型励起状態計算に基づく凝縮系非断熱分子動力学シミュレーション手法の開発と応用2020
- Author(s)
  浦谷浩輝, 森岡俊貴, 吉川武司, 中井浩巳
- Organizer
  第34回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] 分割統治型励起状態計算に基づく凝縮系非断熱分子動力学シミュレーション手法の開発と応用2020
- Author(s)
  浦谷浩輝, 森岡俊貴, 吉川武司, 中井浩巳
- Organizer
  第34回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治型ユニタリー変換結合クラスター（DC-UCC）計算のための量子アルゴリズムの開発2020
- Author(s)
  高梨倫哉, 吉川武司, 中井浩巳
- Organizer
  日本コンピュータ化学会2020年秋季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Practical excited-state simulation of thousands of atoms2019
- Author(s)
  Nana Komoto, Takeshi Yoshikawa, Junichi Ono, Yoshifumi Nishimura, Hiromi Nakai
- Organizer
  The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists(APATCC2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Acceleration of divide-and-conquer density tight-binding method on GPU2019
- Author(s)
  Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  GTC２０１９
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Key factor of S0/S1 minimum energy conical intersection2019
- Author(s)
  Mayu Inamori, Yasuhiro Ikabata, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists(APATCC2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 大規模単参照型静的相関手法の開発2019
- Author(s)
  土井俊輝、吉川武司、中井浩巳
- Organizer
  日本化学会　第９９春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 長距離補正法に基づく分割統治型時間依存密度汎関数強束縛法の開発と光異性化への応用2019
- Author(s)
  河本奈々、吉川武司、中井浩巳
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Linear-scaling divide-and-conquer finite-temperature self-consistent field for static correlation systems2019
- Author(s)
  Takeshi Yoshikawa,Toshiki Doi, Hiromi Nakai
- Organizer
  The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists(APATCC2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding2019
- Author(s)
  Takeshi Yoshikawa
- Organizer
  8th ADAC Workshop
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] GPGPUに基づく分割統治型密度汎関数強束縛法の高速化2019
- Author(s)
  吉川武司、中井浩巳
- Organizer
  物性研究所スパコン共同利用・CCMS合同研究会「計算物質科学の新展開」
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 光受容タンパク質の光励起プロトンダイナミクスの研究2019
- Author(s)
  吉川武司、河本奈々、小野純一、今井みの莉、中井浩巳
- Organizer
  第6回「京」を中核とするHPCIシステム利用研究課題成果報告会ースーパーコンピュータ「富岳」の胎動、計算科学、ＡＩの融合に向けてー
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 密度汎関数強束縛法によるPhナノクラスター上のNO解離過程の理論的解析2019
- Author(s)
  中村崇玖、周健斌、吉川武司、大越昌樹、小野純一、Aditya　Wibawa　Sakti、中井浩巳
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 光受容タンパク質の機能解明を目指した大規模励起状態ダイナミクス手法の開発とその応用2018
- Author(s)
  吉川武司
- Organizer
  第7回新化学技術研究奨励賞
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治法に基づく有限温度型単参照静的相関手法の開発2018
- Author(s)
  土井俊輝、吉川武司、中井浩巳
- Organizer
  日本コンピュータ化学会2018秋季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Development of large-scale excited-state calculation method and applied research on photoactive yellow protein2018
- Author(s)
  Nana Komoto, Takeshi Yoshikawa, Junichi Ono, Hiromi Nakai
- Organizer
  第５６回日本生物物理学会年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 有限温度における時間依存密度汎関数法の開発2018
- Author(s)
  土井俊輝，吉川武司，中井浩巳
- Organizer
  第２１回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] DC-DFTB-MDプログラムの公開2018
- Author(s)
  中井浩巳、西村好史、吉川武司
- Organizer
  日本コンピュータ化学会2018秋季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] DC-DFTB-MDプログラムの開発と公開2018
- Author(s)
  西村好史，吉川武司，中井浩巳
- Organizer
  第32回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Divide-and-conquer-based higher-order electron-correlation methods2018
- Author(s)
  Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  16th International Congress of Quantum Chemistry (16-ICQC)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治型時間依存密度汎関数強束縛法に基づく大規模励起状態ダイナミクス2018
- Author(s)
  河本奈々，吉川武司，小野純一，中井浩巳
- Organizer
  第２１回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 光受容タンパク質の機構解明に向けた分割統治型時間依存密度汎関数強束縛法の開発2018
- Author(s)
  河本奈々，吉川武司，小野純一，中井浩巳
- Organizer
  日本コンピュータ化学会２０１８春季年会
- Data Source
  KAKENHI-PROJECT-18H05264

1. Nakai Hiromi (00243056)

# of Collaborated Projects: 1 results

# of Collaborated Products: 37 results
2. 西村好史 (10778103)

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results
3. 高野光則 (40313168)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
4. 小野純一 (30777991)

# of Collaborated Projects: 1 results

# of Collaborated Products: 7 results
5. 五十幡康弘

# of Collaborated Projects: 0 results

# of Collaborated Products: 3 results
6. 清野淳司

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
7. 西林仁昭

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Yoshikawa Takeshi 吉川 武司

YOSHIKAWA Takeshi 吉川 武司

Research Projects

Research Products

Co-Researchers

Development of large-scale excited-state dynamics and practical application to photoactive yellow proteinsPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

Clarification of Ubiquitous Proton Function in Photoreceptive Proteins by Quantum Molecular Dynamics Simulations

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

[Journal Article] Iridium-Catalyzed Branch-Selective Hydroalkylation of Simple Alkenes with Malonic Amides and Malonic Esters2023

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Divide-and-Conquer Linear-Scaling Quantum Chemical Computations2023

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Quantum Algorithm of the Divide-and-Conquer Unitary Coupled Cluster Method with a Variational Quantum Eigensolver2022

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Effect of Propargylic Substituents on Enantioselectivity and Reactivity in Ruthenium-Catalyzed Propargylic Substitution Reactions: A DFT Study2022

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Enantioselectivity in Ruthenium‐Catalyzed Propargylic Substitution Reactions of Propargylic Alcohols with Acetone: A DFT Study2021

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding2021

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Development of Quantum Algorithm qUCC-LR for Excited-State Calculation Using Dynamic Polarizability2021

Author(s)

Journal Title

DOI

ISSN

Language

Data Source

[Journal Article] Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method2020

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems2020

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Unveiling controlling factors of the S0/S1 minimum energy conical intersection (2): Application to penalty function method2020

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications2020

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Fast Nonadiabatic Molecular Dynamics via Spin-Flip Time-Dependent Density-Functional Tight-Binding Approach: Application to Nonradiative Relaxation of Tetraphenylethylene with Locked Aromatic Rings2020

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method2020

Yoshikawa Takeshi 吉川武司

YOSHIKAWA Takeshi 吉川武司