NISHIMURA Yoshifumi 西村好史

Researcher Number	10778103
Other IDs
Affiliation (Current)	2025: 早稲田大学, 理工学術院, 次席研究員(研究院講師)
Affiliation (based on the past Project Information) *help	2020 – 2024: 早稲田大学, 理工学術院, 次席研究員(研究院講師)
Review Section/Research Field	Principal Investigator Basic Section 60100:Computational science-related Except Principal Investigator Transformative Research Areas, Section (II) / Basic Section 32010:Fundamental physical chemistry-related
Keywords	Principal Investigator 並列計算 / 分子シミュレーション / 分子動力学 / 量子化学 / 計算化学 Except Principal Investigator ダイナミクス / CO2濃縮 / 高速高精密電子状態計算 / 原子～サブナノクラスター / 担持金属触媒 … More / ナノ粒子 / 動態 / CO2還元低温低圧駆動 / ダイナミクスシミュレーション / 量子化学計算 / 金属ナノ粒子 / CO2還元 / ゼオライト / 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 Less

Development and application of hierarchical simulation system based on large-scale quantum chemical calculationsPrincipal Investigator
- Principal Investigator
  
  西村好史
- Project Period (FY)
  2022 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 60100:Computational science-related
- Research Institution
  Waseda University
CO2 reduction drive at low pressure using CO2 pseudo high-pressure field
- Principal Investigator
  
  織田晃
- Project Period (FY)
  2022 – 2024
- Research Category
  
  Grant-in-Aid for Transformative Research Areas (B)
- Review Section
  
  Transformative Research Areas, Section (II)
- Research Institution
  Nagoya University
Development of large-scale excited-state dynamics and practical application to photoactive yellow proteins
- 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

All 2023 2022 2021 2020

All Journal Article Presentation

[Journal Article] Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes2023
- Author(s)
  Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 158 Issue: 16 Pages: 164101-164101
- DOI
  10.1063/5.0147535
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K12064, KAKENHI-PROJECT-20K05436
[Journal Article] Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations2023
- Author(s)
  Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 158 Issue: 5 Pages: 054106-054106
- DOI
  10.1063/5.0132573
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K12064, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20K05436
[Journal Article] Quantum Molecular Dynamics Simulation for <i>trans-cis</i> Photoisomerization Process in Photocycle of Photoactive Yellow Protein2023
- Author(s)
  ISHIDA Kensuke、NISHIMURA Yoshifumi、NAKAI Hiromi
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 22 Issue: 2 Pages: 9-11
- DOI
  10.2477/jccj.2023-0033
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K12064
[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] 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] Hierarchical parallelization of divide‐and‐conquer density functional tight‐binding molecular dynamics and metadynamics simulations2020
- Author(s)
  Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 41 Issue: 19 Pages: 1759-1772
- DOI
  10.1002/jcc.26217
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18H05264
[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] Recent updates of DCDFTBMD program: Theory, implementation, and applications2023
- Author(s)
  Hiromi Nakai, Yoshifumi Nishimura
- Organizer
  Asia Pacific Conference of Theoretical and Computational Chemistry (APATCC-10)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22K12064
[Presentation] Extension and acceleration of nanoreactor molecular dynamics based on species-selective algorithm and linear-scaling tight-binding quantum chemical computations2023
- Author(s)
  Yoshifumi Nishimura, Hiromi Nakai
- Organizer
  The 5th Conference of Theory and Applications of Computational Chemistry (TACC2023)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22K12064
[Presentation] Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations2023
- Author(s)
  Yoshifumi Nishimura, Hiromi Nakai
- Organizer
  Asia Pacific Conference of Theoretical and Computational Chemistry (APATCC-10)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22K12064
[Presentation] Fo回転分子モーターにおけるプロトン移動機構2023
- Author(s)
  神山幸成, パーキン暖, 小野純一, 西村好史, 中井浩巳, 高野光則
- Organizer
  第23回日本蛋白質科学会年会
- Data Source
  KAKENHI-PROJECT-22K12064
[Presentation] 光活性イエロータンパク質の光反応サイクルにおけるtrans-cis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2023
- Author(s)
  石田賢亮, 西村好史, 中井浩巳
- Organizer
  日本コンピュータ化学会2023年春季年会
- Data Source
  KAKENHI-PROJECT-22K12064
[Presentation] Proton conduction mechanism in water channels of ATP synthase studied by molecular dynamics simulation2023
- Author(s)
  Yukinari Kamiyama, Dan Parkin, Junichi Ono, Yoshifumi Nishimura, Hiromi Nakai, Mitsunori Takano
- Organizer
  CCP2023 - 34th IUPAP Conference on Computational Physics
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22K12064
[Presentation] ゼオライトにおける金属サブナノ粒子の動態予測に向けた量子分子動力学計算の適用2023
- Author(s)
  西村好史, 織田晃, 中井浩巳
- Organizer
  第37回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-22K12064
[Presentation] 量子的分子動力学計算プログラムDCDFTBMDの開発状況と最近の応用事例2023
- Author(s)
  西村好史
- Organizer
  スーパーコンピュータワークショップ2022「複雑電子状態の理論・計算科学」
- Invited
- Data Source
  KAKENHI-PROJECT-22K12064
[Presentation] 量子的分子動力学計算プログラムDCDFTBMDの開発状況と最近の応用事例2023
- Author(s)
  西村好史
- Organizer
  スーパーコンピュータワークショップ2022「複雑電子状態の理論・計算科学」
- Invited
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] Species-selective Quantum Chemical Nanoreactor: Accelerated Sampling of Complex Chemical Processes2023
- Author(s)
  Yoshifumi Nishimura, Hiromi Nakai
- Organizer
  The 6th International Conference on Molecular Simulation (ICMS 2023)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22K12064
[Presentation] 複雑反応過程のための選択的量子ナノ反応器分子動力学法の実装と応用2022
- Author(s)
  西村好史, 中井浩巳
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-22K12064
[Presentation] Recently added features in DCDFTBMD program2022
- Author(s)
  Yoshifumi Nishimura, Hiromi Nakai
- Organizer
  New Horizons in Scientific Software: THE NEW COLLABORATIVE PLATFORM GOES LIFE (NHISS2022)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22K12064
[Presentation] DCDFTBMDと分子シミュレーションプログラムの接続：大規模量子的経路積分分子動力学計算への展開2022
- Author(s)
  西村好史, 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-22K12064
[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] 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-22K12064
[Presentation] Recently added features in DCDFTBMD program2022
- Author(s)
  Y. Nishimura, H. Nakai
- Organizer
  New Horizons in Scientific Software: THE NEW COLLABORATIVE PLATFORM GOES LIFE (NHISS2022)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K05436
[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] 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] 富岳での大規模計算に向けた量子分子動力学シミュレーションプログラムDCDFTBMDの高度化2021
- Author(s)
  西村好史，中井浩巳
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-20K05436
[Presentation] 分割統治型密度汎関数強束縛分子動力学・メタダイナミクス計算の階層的並列化2020
- Author(s)
  西村好史,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

1. YOSHIKAWA Takeshi (10754799)

# of Collaborated Projects: 1 results

# of Collaborated Products: 5 results
2. 織田晃 (80762377)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
3. 五十幡康弘

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

NISHIMURA Yoshifumi 西村 好史

Research Projects

Research Products

Co-Researchers

Development and application of hierarchical simulation system based on large-scale quantum chemical calculationsPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

CO2 reduction drive at low pressure using CO2 pseudo high-pressure field

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

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

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

[Journal Article] Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes2023

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations2023

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Quantum Molecular Dynamics Simulation for <i>trans-cis</i> Photoisomerization Process in Photocycle of Photoactive Yellow Protein2023

Author(s)

Journal Title

DOI

ISSN

Language

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

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] Hierarchical parallelization of divide‐and‐conquer density functional tight‐binding molecular dynamics and metadynamics simulations2020

Author(s)

Journal Title

DOI

Data Source

[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)

Organizer

Data Source

[Presentation] Recent updates of DCDFTBMD program: Theory, implementation, and applications2023

Author(s)

Organizer

Data Source

[Presentation] Extension and acceleration of nanoreactor molecular dynamics based on species-selective algorithm and linear-scaling tight-binding quantum chemical computations2023

Author(s)

Organizer

Data Source

[Presentation] Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations2023

Author(s)

Organizer

Data Source

[Presentation] Fo回転分子モーターにおけるプロトン移動機構2023

Author(s)

Organizer

Data Source

[Presentation] 光活性イエロータンパク質の光反応サイクルにおけるtrans-cis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2023

Author(s)

Organizer

Data Source

[Presentation] Proton conduction mechanism in water channels of ATP synthase studied by molecular dynamics simulation2023

Author(s)

NISHIMURA Yoshifumi 西村好史