Nishimoto Yoshio 西本佳央

Researcher Number	20756811
Other IDs
Affiliation (Current)	2025: 京都大学, 理学研究科, 助教
Affiliation (based on the past Project Information) *help	2019 – 2025: 京都大学, 理学研究科, 助教 2016 – 2019: 京都大学, 福井謙一記念研究センター, 特定助教 2016: 京都大学, 福井謙一記念研究センター, 助教 2015: 京都大学, 福井謙一記念研究センター, 特定研究員
Review Section/Research Field	Principal Investigator Basic Section 32010:Fundamental physical chemistry-related / Physical chemistry Except Principal Investigator Transformative Research Areas, Section (II) / Basic Section 32010:Fundamental physical chemistry-related / Physical chemistry
Keywords	Principal Investigator 量子化学 / 計算化学 / 量子化学計算 / 解析的エネルギー微分 / 解析的微分 / 分子動力学シミュレーション Except Principal Investigator 量子化学計算 / 電子状態 / 分光学的アプローチ / ラジカル発生過程 / 開殻系量子化学計算 / 理論開発 / 大規模計算

Developing highly accurate quantum chemical methods for more realistic systemsPrincipal Investigator
- Principal Investigator
  
  西本佳央
- Project Period (FY)
  2024 – 2026
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Kyoto University
ラジカル生成過程の観測と追跡を可能とする高精度電子状態理論の開発
- Principal Investigator
  
  横川大輔
- Project Period (FY)
  2023 – 2027
- Research Category
  
  Grant-in-Aid for Transformative Research Areas (A)
- Review Section
  
  Transformative Research Areas, Section (II)
- Research Institution
  The University of Tokyo
Conical Intersection Search Using a Multireference Perturbation TheoryPrincipal Investigator
- Principal Investigator
  
  西本佳央
- Project Period (FY)
  2020 – 2024
- Research Category
  
  Grant-in-Aid for Early-Career Scientists
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Kyoto University
Development and applications of quantum-chemical methods to treat large cells for periodic materials
- Principal Investigator
  
  Fedorov Dmitri
- Project Period (FY)
  2019 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  National Institute of Advanced Industrial Science and Technology
Development of Higher-Order Analytic Derivatives and Applications to Large SystemsPrincipal Investigator
- Principal Investigator
  
  Nishimoto Yoshio
- Project Period (FY)
  2017 – 2019
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
Large scale quantum-mechanical method development for amorphous materials and chemical reactions in soluion
- Principal Investigator
  
  Fedorov Dmitri
- Project Period (FY)
  2016 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  National Institute of Advanced Industrial Science and Technology
Method Development with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods and Its ApplicationsPrincipal Investigator
- Principal Investigator
  
  Nishimoto Yoshio
- Project Period (FY)
  2015 – 2016
- Research Category
  
  Grant-in-Aid for Research Activity Start-up
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University

All 2024 2023 2022 2021 2020 2019 2018 2017 2016 2015

All Journal Article Presentation

[Journal Article] Analytic first-order derivatives of CASPT2 with IPEA shift2023
- Author(s)
  Nishimoto Yoshio
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 158 Issue: 17 Pages: 174112-174112
- DOI
  10.1063/5.0147611
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K15230
[Journal Article] The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry2023
- Author(s)
  Li Manni Giovanni, ..., Yoshio Nishimoto, ..., Lindh Roland
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 19 Issue: 20 Pages: 6933-6991
- DOI
  10.1021/acs.jctc.3c00182
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K15230
[Journal Article] Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods2022
- Author(s)
  Yoshio Nishimoto, Stefano Battaglia, and Roland Lindh
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 18 Issue: 7 Pages: 4269-4281
- DOI
  10.1021/acs.jctc.2c00301
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K15230
[Journal Article] Analytic First-Order Derivatives of (X)MS-, XDW-, and RMS-CASPT2 Methods2022
- Author(s)
  Yoshio Nishimoto, Stefano Battaglia, Roland Lindh
- Journal Title
  
  Chemrxiv
  
  Volume: -
- DOI
  10.26434/chemrxiv-2022-w1t0g
- Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K15230
[Journal Article] Analytic gradients for restricted active space second-order perturbation theory (RASPT2)2021
- Author(s)
  Yoshio Nishimoto
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 154 Issue: 19 Pages: 194103-194103
- DOI
  10.1063/5.0050074
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-20K15230
[Journal Article] Analytic Gradients for Restricted Active Space Second-order Perturbation Theory (RASPT2)2021
- Author(s)
  Nishimoto Yoshio
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: －
- DOI
  10.26434/chemrxiv.14197457
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-20K15230
[Journal Article] The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions2021
- Author(s)
  Nishimoto Yoshio、Fedorov Dmitri G.
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 154 Issue: 11 Pages: 111102-111102
- DOI
  10.1063/5.0039520
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K15230, KAKENHI-PROJECT-19H02682
[Journal Article] Locating conical intersections using the quasidegenerate partially and strongly contracted NEVPT2 methods2020
- Author(s)
  Y. Nishimoto
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 744 Pages: 137219-137219
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02682
[Journal Article] Locating conical intersections using the quasidegenerate partially and strongly contracted NEVPT2 methods2020
- Author(s)
  Yoshio Nishimoto
- Journal Title
  
  Chemical Physics Lestters
  
  Volume: 744 Pages: 137219-137219
- DOI
  10.1016/j.cplett.2020.137219
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K14436
[Journal Article] Analytic first-order derivatives of partially contracted n-electron valence state second-order perturbation theory (PC-NEVPT2)2019
- Author(s)
  Yoshio Nishimoto
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 151 Issue: 11 Pages: 114103-114103
- DOI
  10.1063/1.5115819
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17K14436
[Journal Article] The FMO-DFTB Method2019
- Author(s)
  Yoshio Nishimoto and Stephan Irle
- Journal Title
  
  Recent advances of the fragment molecular orbital method
  
  Volume: -
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K14436
[Journal Article] Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model2019
- Author(s)
  Yoshio Nishimoto
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 123 Issue: 26 Pages: 5649-5659
- DOI
  10.1021/acs.jpca.9b03713
- NAID
  120006708242
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K14436
[Journal Article] The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding2019
- Author(s)
  V. Q. Vuong, Y. Nishimoto, D. G. Fedorov, B. G. Sumpter, T. A. Niehaus, S. Irle
- Journal Title
  
  J. Chem. Theory Comput.
  
  Volume: 15 Issue: 5 Pages: 3008-3020
- DOI
  10.1021/acs.jctc.9b00108
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05677, KAKENHI-PROJECT-19H02682
[Journal Article] Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding2018
- Author(s)
  Y. Nishimoto, D. G. Fedorov
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 148 Issue: 6 Pages: 064115-064115
- DOI
  10.1063/1.5012935
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05677, KAKENHI-PROJECT-17K14436
[Journal Article] Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems2017
- Author(s)
  Yoshio Nishimoto
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 146 Issue: 8 Pages: 084101-084101
- DOI
  10.1063/1.4976551
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15H06316, KAKENHI-PROJECT-16K05677, KAKENHI-PROJECT-17K14436
[Journal Article] Quantum chemical prediction of vibrational specta of large molecular systems with radical or metallic electronic structure2017
- Author(s)
  Yoshio Nishimoto and Stephan Irle
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 667 Pages: 317-321
- DOI
  10.1016/j.cplett.2016.11.014
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15H06316
[Journal Article] Three-Body Expansion of the Fragment Molecular Orbital Method Combined with Density-Functional Tight-Binding2017
- Author(s)
  Yoshio Nishimoto and Dmitri G. Fedorov
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 146 Issue: 7 Pages: 084101-084101
- DOI
  10.1002/jcc.24693
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15H06316, KAKENHI-PROJECT-16K05677
[Journal Article] DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces2016
- Author(s)
  Yoshio Nishimoto
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 120 Issue: 5 Pages: 771-784
- DOI
  10.1021/acs.jpca.5b10732
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15H06316
[Journal Article] The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model2016
- Author(s)
  Yoshio Nishimoto and Dmitri G. Fedorov
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 18 Issue: 32 Pages: 22047-22061
- DOI
  10.1039/c6cp02186g
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15H06316, KAKENHI-PROJECT-16K05677
[Journal Article] Analytic second derivative of the energy for density-functional tight-binding with the fragment molecular orbital method2016
- Author(s)
  Hiroya Nakata, Yoshio Nishimoto, and Dmitri G. Fedorov
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 145 Issue: 4 Pages: 044113-044113
- DOI
  10.1063/1.4959231
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15H06316, KAKENHI-PROJECT-16K05677
[Journal Article] Time-dependent density-functional tight-binding method with the third-order expansion of electron density2015
- Author(s)
  Yoshio Nishimoto
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 143 Issue: 9 Pages: 094108-094108
- DOI
  10.1063/1.4929926
- NAID
  120005678169
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15H06316
[Journal Article] Large-Scale Quantum Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method2015
- Author(s)
  Yoshio Nishimoto, Hiroya Nakata, Dmitri G. Fedorov, and Stephan Irle
- Journal Title
  
  The Journal of Physical Chemistry Letters
  
  Volume: 6 Issue: 24 Pages: 5034-5039
- DOI
  10.1021/acs.jpclett.5b02490
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15H06316
[Journal Article] Third-order density-functional tight-binding combined with the fragment molecular orbital method2015
- Author(s)
  Yoshio Nishimoto, Dmitri G. Fedorov, and Stephan Irle
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 636 Pages: 90-96
- NAID
  120005674619
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15H06316
[Presentation] CASPT2法の解析的微分2024
- Author(s)
  西本　佳央
- Organizer
  凝縮系の理論化学2023
- Data Source
  KAKENHI-PROJECT-20K15230
[Presentation] CASPT2-IPEAの解析的微分2023
- Author(s)
  西本佳央
- Organizer
  第18回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-20K15230
[Presentation] Analytic First-Order Derivatives of CASPT2 in OpenMolcas2023
- Author(s)
  Yoshio Nishimoto
- Organizer
  5th Congress of the Theory and Applications of Computational Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K15230
[Presentation] IPEAシフトを用いたCASPT2法の解析的微分2023
- Author(s)
  西本　佳央
- Organizer
  第17回分子科学討論会
- Data Source
  KAKENHI-PROJECT-20K15230
[Presentation] CASPT2法の解析的微分2023
- Author(s)
  西本佳央
- Organizer
  凝縮系の理論化学2023
- Data Source
  KAKENHI-PROJECT-20K15230
[Presentation] CASPT2とRASPT2の解析的微分2022
- Author(s)
  西本　佳央
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-20K15230
[Presentation] RASPT2の解析的勾配2021
- Author(s)
  西本佳央
- Organizer
  第15回分子科学討論会
- Data Source
  KAKENHI-PROJECT-20K15230
[Presentation] CASPT2の解析的勾配2021
- Author(s)
  西本佳央
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-20K15230
[Presentation] Analytic gradients for restricted active space second-order perturbation theory (RASPT2)2021
- Author(s)
  Yoshio Nishimoto
- Organizer
  OpenMolcas Developers’ e-Meeting 2021
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K15230
[Presentation] diagonal CASPT2の解析的勾配2021
- Author(s)
  西本佳央
- Organizer
  京都大学福井謙一記念研究センターオンラインシンポジウム
- Data Source
  KAKENHI-PROJECT-20K15230
[Presentation] 多参照摂動理論（PC-NEVPT2）による解析的勾配の開発2019
- Author(s)
  西本佳央
- Organizer
  第22回理論化学討論会
- Data Source
  KAKENHI-PROJECT-17K14436
[Presentation] 長距離補正時間依存密度汎関数強束縛法を用いた理論開発2019
- Author(s)
  西本佳央
- Organizer
  日本化学会第99春季年会 (2019)
- Data Source
  KAKENHI-PROJECT-17K14436
[Presentation] PC-NEVPT2による解析的微分2019
- Author(s)
  西本佳央
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-17K14436
[Presentation] Analytic First-Order derivatives of Partially Contracted N-Electron Valence State Second-Order Perturbation Theory (PC-NEVPT2)2019
- Author(s)
  Yoshio Nishimoto
- Organizer
  Asia-Pacific Association of Theoretical and Computational Chemists 2019
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K14436
[Presentation] ナノ材料への応用へ向けたフラグメント分子軌道法と密度汎関数強束縛法を用いた理論開発2018
- Author(s)
  西本佳央、フェドロフドミトリ
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-17K14436
[Presentation] 時間依存密度汎関数強束縛法を用いた理論開発2018
- Author(s)
  西本佳央
- Organizer
  日本コンピュータ化学会2018秋季年会
- Data Source
  KAKENHI-PROJECT-17K14436
[Presentation] ナノ材料への応用へ向けたフラグメント分子軌道法と密度汎関数強束縛法を用いた理論開発2018
- Author(s)
  西本佳央
- Organizer
  分子科学討論会
- Data Source
  KAKENHI-PROJECT-16K05677
[Presentation] 巨大拡張系への応用に向けた小数軌道占有数を用いた解析的三次微分2017
- Author(s)
  西本佳央
- Organizer
  第20回理論化学討論会
- Data Source
  KAKENHI-PROJECT-17K14436
[Presentation] Analytic Hyperpolarizability and Polarizability Derivative with Fractional Occupation Numbers for Large Extended Systems2017
- Author(s)
  Yoshio Nishimoto
- Organizer
  11th Triennial Congress of the World Association of Theoretical and Computational Chemists
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K14436
[Presentation] Analytic Hyperpolarizability and Polarizability Derivative with Fractional Occupation Numbers for Large Extended Systems2017
- Author(s)
  Y. Nishimoto
- Organizer
  11th Triennial Congress of the World Association of Theoretical and Computational Chemists
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05677
[Presentation] 小数軌道占有数を用いた二次微分計算2017
- Author(s)
  西本佳央、イレステファン
- Organizer
  日本化学会第97春季年会
- Place of Presentation
  慶應義塾大学、日吉キャンパス、東京都
- Year and Date
  2017-03-16
- Data Source
  KAKENHI-PROJECT-16K05677
[Presentation] 小数軌道占有数を用いた二次微分計算2017
- Author(s)
  西本佳央、イレステファン
- Organizer
  日本化学会第97春季年会
- Place of Presentation
  慶應義塾大学（神奈川県）
- Year and Date
  2017-03-16
- Data Source
  KAKENHI-PROJECT-15H06316
[Presentation] FMO法とDFTB法とPCM法の組み合わせ（FMO-DFTB/PCM）2016
- Author(s)
  西本佳央、フェドロフドミトリ
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸ファッションマート, 神戸市
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PROJECT-16K05677
[Presentation] 時間依存密度汎関数強束縛（TD-DFTB）法に関する理論開発2016
- Author(s)
  西本　佳央
- Organizer
  日本化学会第96春季年会 (2016)
- Place of Presentation
  同志社大学　京田辺キャンパス
- Year and Date
  2016-03-24
- Data Source
  KAKENHI-PROJECT-15H06316
[Presentation] FMO法とDFTB法とPCM法の組み合わせ（FMO-DFTB/PCM）2016
- Author(s)
  西本佳央、フェドロフドミトリ
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸ファッションマート（兵庫県）
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PROJECT-15H06316
[Presentation] 三次の展開項を用いた時間依存密度汎関数強束縛法(TD-DFTB3)2015
- Author(s)
  西本　佳央
- Organizer
  第9回分子科学討論会 2015東京
- Place of Presentation
  東京工業大学　大岡山キャンパス
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-15H06316

1. Fedorov Dmitri (60357879)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
2. 横川大輔 (90624239)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
3. FEDOROV Dmitri G.

# of Collaborated Projects: 0 results

# of Collaborated Products: 3 results

Nishimoto Yoshio 西本 佳央

Research Projects

Research Products

Co-Researchers

Developing highly accurate quantum chemical methods for more realistic systemsPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

ラジカル生成過程の観測と追跡を可能とする高精度電子状態理論の開発

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

Conical Intersection Search Using a Multireference Perturbation TheoryPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

Development and applications of quantum-chemical methods to treat large cells for periodic materials

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

Development of Higher-Order Analytic Derivatives and Applications to Large SystemsPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

Large scale quantum-mechanical method development for amorphous materials and chemical reactions in soluion

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

Method Development with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods and Its ApplicationsPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

[Journal Article] Analytic first-order derivatives of CASPT2 with IPEA shift2023

Author(s)

Journal Title

DOI

Data Source

[Journal Article] The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry2023

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods2022

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Analytic First-Order Derivatives of (X)MS-, XDW-, and RMS-CASPT2 Methods2022

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Analytic gradients for restricted active space second-order perturbation theory (RASPT2)2021

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Analytic Gradients for Restricted Active Space Second-order Perturbation Theory (RASPT2)2021

Author(s)

Journal Title

DOI

Data Source

[Journal Article] The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions2021

Author(s)

Journal Title

DOI

Nishimoto Yoshio 西本佳央