Koji Yasuda 安田耕二

… Alternative Names

YASUDA Koji 安田耕二

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Researcher Number	70293686
Other IDs
Affiliation (Current)	2025: 名古屋大学, 未来材料・システム研究所, 准教授
Affiliation (based on the past Project Information) *help	2021 – 2024: 名古屋大学, 未来材料・システム研究所, 准教授 2007: Nagoya University, 大学院・情報科学研究科, 助教 2006: 名古屋大学, 大学院情報科学研究科, 助手 2003 – 2005: Nagoya University, Graduate School of Information Science, Associate Professor, 大学院・情報科学研究科, 助手 1999 – 2002: 名古屋大学, 大学院・人間情報学研究科, 助手
Review Section/Research Field	Principal Investigator Science and Engineering / Basic Section 61030:Intelligent informatics-related / Bioinformatics/Life informatics / Chemistry related to living body Except Principal Investigator Medium-sized Section 18:Mechanics of materials, production engineering, design engineering, and related fields / Basic Section 18040:Machine elements and tribology-related / Physical chemistry
Keywords	Principal Investigator 量子化学 / 専用計算機 / 密度汎関数法 / 密度汎関数理論 / 密度行列 / 電子相関 / 電子状態理論 / 化学反応 / 化学情報学 / 機械学習 … More / 遷移金属 / 化学反応予測 / 有機遷移金属 / グラフニューラルネットワーク / 反応予測 / 深層学習 / 量子力学 / 分子力学 / Fragment molecular orbital … More Except Principal Investigator トライボロジー / 計算科学 / 機械要素 / トライボロジ / 分子シミュレーション / 境界潤滑 / Density Functional Theory / Numerical Integration / Density Fitting / Geminals / Many Electron Theory / Cusp Conditions / Correlation Factor / 密度行列 / 有効ハミルトニアン / 電子相関 / カスプ条件 / 密度汎関数 / 数値積分 / 密度フィット / ジェミナル / 多電子理論 / カスブ条件 / 相関因子 Less

Optimal Molecular Design of Polymeric Organic Friction Modifiers: A Computational Scheme Linking Molecular Structure to Macroscopic Frictional Properties
- Principal Investigator
  
  張賀東
- Project Period (FY)
  2024 – 2027
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Review Section
  
  Medium-sized Section 18:Mechanics of materials, production engineering, design engineering, and related fields
- Research Institution
  Nagoya University
Machine Learning of Organotransition Metal Reactions Using Graph Neural NetworksPrincipal Investigator
- Principal Investigator
  
  Koji Yasuda
- Project Period (FY)
  2021 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 61030:Intelligent informatics-related
- Research Institution
  Nagoya University
Precise Molecular Design of Organic Friction Modifiers by Large-Scale Molecular Simulations, Advanced Measurements, and Chemical Syntheses
- Principal Investigator
  
  Zhang Hedong
- Project Period (FY)
  2021 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 18040:Machine elements and tribology-related
- Research Institution
  Nagoya University
GRAPE型専用計算機による量子化学Principal Investigator
- Principal Investigator
  
  安田耕二
- Project Period (FY)
  2006 – 2007
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Bioinformatics/Life informatics
- Research Institution
  Nagoya University
理論的に導かれた量子力学/分子力学(QM/MM)法の開発と酵素反応への応用Principal Investigator
- Principal Investigator
  
  安田耕二
- Project Period (FY)
  2004 – 2005
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Chemistry related to living body
- Research Institution
  Nagoya University
Developments and applications of molecular orbital theories involving the complete basis set effects
- Principal Investigator
  
  TEN-NO Seiichiro
- Project Period (FY)
  2001 – 2003
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Nagoya University
分子や固体の電子状態を解明する、密度行列汎関数理論の開発Principal Investigator
- Principal Investigator
  
  安田耕二
- Project Period (FY)
  2000 – 2001
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  Nagoya University
分子や固体の電子状態を解明する、密度行列汎関数理論の開発Principal Investigator
- Principal Investigator
  
  安田耕二
- Project Period (FY)
  1999
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  Nagoya University

All 2023 2022 2021 2008 2006 2005 2004

All Journal Article Presentation

[Journal Article] Learning organo-transition metal catalyzed reactions by graph neural networks2023
- Author(s)
  Motoji Sakai, Mitsunori Kaneshige, Koji Yasuda
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 45 Issue: 6 Pages: 1-11
- DOI
  10.1002/jcc.27243
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K12027
[Journal Article] Adsorption Behavior of TEMPO-Based Organic Friction Modifiers during Sliding between Iron Oxide Surfaces: A Molecular Dynamics Study2022
- Author(s)
  Chen Xingyu、Yang Juntao、Yasuda Koji、Koga Nobuaki、Zhang Hedong
- Journal Title
  
  Langmuir
  
  Volume: 38 Issue: 10 Pages: 3170-3179
- DOI
  10.1021/acs.langmuir.1c03203
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21H01238
[Journal Article] Molecules with a TEMPO-based head group as high-performance organic friction modifiers2022
- Author(s)
  Hou Jinchi、Tsukamoto Masaki、Hor Seanghai、Chen Xingyu、Yang Juntao、Zhang Hedong、Koga Nobuaki、Yasuda Koji、Fukuzawa Kenji、Itoh Shintaro、Azuma Naoki
- Journal Title
  
  Friction
  
  Volume: 11 Issue: 2 Pages: 316-332
- DOI
  10.1007/s40544-022-0610-0
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21H01238
[Journal Article] Two-electron integral evaluation on the graphics processor unit2008
- Author(s)
  Koji Yasuda
- Journal Title
  
  Journal of Computational Chemistry 29
  
  Pages: 334-342
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18700288
[Journal Article] The extension of the fragment molecular orbital method with the many-particle Green's function2006
- Author(s)
  Koji Yasuda, Daisuke Yamaki
- Journal Title
  
  Journal of Chemical. Physics 125・15
  
  Pages: 154101-154101
- NAID
  120000975291
- Data Source
  KAKENHI-PROJECT-18700288
[Journal Article] Determination of the Hubbard model parameters by using the unrestricted Hartree-Fock solutions, and improvement of their energies2005
- Author(s)
  Daisuke Yamaki, Koji Yasuda, Kizashi Yamaguchi
- Journal Title
  
  International Journal of Quantum Chemistry 103・1
  
  Pages: 73-81
- Data Source
  KAKENHI-PROJECT-16750143
[Journal Article] Simple minimum principle to derive a quantum-mechanical/molecular-mechanical method2004
- Author(s)
  K.Yasuda, D.Yamaki
- Journal Title
  
  Journal of Chemical Physics 121(9)
  
  Pages: 3964-3964
- NAID
  120000975290
- Data Source
  KAKENHI-PROJECT-16750143
[Presentation] Learning Organo-Transition Metal Catalyzed Reactions by Graph Neural Networks2023
- Author(s)
  Motoji Sakai, Su Dehong, Koji Yasuda
- Organizer
  TACC2023, Sapporo
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K12027
[Presentation] グラフニューラルネットワークによる有機遷移金属反応の学習と深層強化学習の活用2023
- Author(s)
  蘇徳紅, 酒井基至, 安田耕二
- Organizer
  日本コンピュータ化学会2023年秋季年会
- Data Source
  KAKENHI-PROJECT-21K12027
[Presentation] Learning Organo-Transition Metal Catalyzed Reactions by Graph Neural Networks2023
- Author(s)
  Motoji Sakai, Su Dehong, Koji Yasuda
- Organizer
  ICMaSS2023, Nagoya
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K12027
[Presentation] グラフニューラルネットワークによる有機遷移金属反応の学習2022
- Author(s)
  酒井基至, 金重光典, 安田耕二
- Organizer
  日本コンピュータ化学会秋季年会
- Data Source
  KAKENHI-PROJECT-21K12027
[Presentation] Effect of functional group and chain length on the structure and strength of adsorbed films of TEMPO-based organic friction modifiers: a computational study2022
- Author(s)
  Kimberly Ming-Xia Foo, Juntao Yang, Xingyu Chen, Koji Yasuda, Nobuaki Koga, Hedong Zhang
- Organizer
  2022 JSME-IIP/ASME-ISPS Joint Conference on Micromechatronics for Information and Precision Equipment (MIPE2022)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01238
[Presentation] TEMPO系有機摩擦調整剤の酸化鉄表面への吸着挙動に関する分子動力学解析2022
- Author(s)
  陳星宇, 楊俊韜, 安田耕二, 古賀伸明, 張賀東
- Organizer
  トライボロジー会議2022 春東京
- Data Source
  KAKENHI-PROJECT-21H01238
[Presentation] グラフニューラルネットワークを活用した有機遷移金属触媒反応の学習2021
- Author(s)
  酒井基至，金重光典，安田耕二
- Organizer
  第15回分子科学討論会
- Data Source
  KAKENHI-PROJECT-21K12027
[Presentation] Learning Organo-Transition Metal Catalysis Using Graph Neural Networks2021
- Author(s)
  Motoji Sakai, Mitsunori Kaneshige, Koji Yasuda
- Organizer
  ICMaSS 2021
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K12027

1. Zhang Hedong (80345925)

# of Collaborated Projects: 2 results

# of Collaborated Products: 4 results
2. 塚本眞幸 (10362295)

# of Collaborated Projects: 2 results

# of Collaborated Products: 1 results
3. TEN-NO Seiichiro (00270471)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
4. 吉田紀生 (10390650)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. 東直輝 (50823283)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
6. 宋玉璽 (51002646)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results

Koji Yasuda 安田 耕二

YASUDA Koji 安田 耕二

Research Projects

Research Products

Co-Researchers

Optimal Molecular Design of Polymeric Organic Friction Modifiers: A Computational Scheme Linking Molecular Structure to Macroscopic Frictional Properties

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

Machine Learning of Organotransition Metal Reactions Using Graph Neural NetworksPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

Precise Molecular Design of Organic Friction Modifiers by Large-Scale Molecular Simulations, Advanced Measurements, and Chemical Syntheses

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

GRAPE型専用計算機による量子化学Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

理論的に導かれた量子力学/分子力学(QM/MM)法の開発と酵素反応への応用Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

Developments and applications of molecular orbital theories involving the complete basis set effects

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

分子や固体の電子状態を解明する、密度行列汎関数理論の開発Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

分子や固体の電子状態を解明する、密度行列汎関数理論の開発Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

[Journal Article] Learning organo-transition metal catalyzed reactions by graph neural networks2023

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Adsorption Behavior of TEMPO-Based Organic Friction Modifiers during Sliding between Iron Oxide Surfaces: A Molecular Dynamics Study2022

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Molecules with a TEMPO-based head group as high-performance organic friction modifiers2022

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Two-electron integral evaluation on the graphics processor unit2008

Author(s)

Journal Title

Data Source

[Journal Article] The extension of the fragment molecular orbital method with the many-particle Green's function2006

Author(s)

Journal Title

NAID

Data Source

[Journal Article] Determination of the Hubbard model parameters by using the unrestricted Hartree-Fock solutions, and improvement of their energies2005

Author(s)

Journal Title

Koji Yasuda 安田耕二

YASUDA Koji 安田耕二