Fedorov Dmitri ＦｅｄｏｒｏｖＤｍｉｔｒｉ

… Alternative Names

FEDOROV Dmitri

FEDOROV Dmitri G. フェドロフドミトリ

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Researcher Number	60357879
Affiliation (Current)	2025: 国立研究開発法人産業技術総合研究所, 材料・化学領域, 主任研究員
Affiliation (based on the past Project Information) *help	2017 – 2021: 国立研究開発法人産業技術総合研究所, 材料・化学領域, 主任研究員 2016: 国立研究開発法人産業技術総合研究所, 機能材料コンピュテーショナルデザイン研究センター, 主任研究員 2007 – 2008: National Institute of Advanced Industrial Science and Technology, 計算科学研究部門, 主任研究員 2003 – 2004: 独立行政法人産業技術総合研究所, 計算科学研究部門, 研究員
Review Section/Research Field	Principal Investigator Physical chemistry / Basic Section 32010:Fundamental physical chemistry-related
Keywords	Principal Investigator 電子状態 / GAMESS / FMO / 理論開発 / 量子化学計算 / 大規模計算 / heparin / 励起状態 / TDDFT / BSSE … More / zeolite / AFO / 化学反応 / MCSCF / MP2 / GDDI / DDI / 並列化 Less

Development and applications of quantum-chemical methods to treat large cells for periodic materialsPrincipal Investigator
- 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
Large scale quantum-mechanical method development for amorphous materials and chemical reactions in soluionPrincipal Investigator
- 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
Development of an intramolecular basis set superposition error correction and its applications to biomoleculesPrincipal Investigator
- Principal Investigator
  
  FEDOROV Dmitri
- Project Period (FY)
  2007 – 2008
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  National Institute of Advanced Industrial Science and Technology
蛋白質・巨大分子系のための量子シミュレーターの開発Principal Investigator
- Principal Investigator
  
  FEDOROV Dmitri (FEDOROV Dmitri G.)
- Project Period (FY)
  2003 – 2004
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  National Institute of Advanced Industrial Science and Technology

All 2022 2021 2020 2019 2018 2017 2016 2009 2008 2007 2005 2004 Other

All Journal Article Presentation Book

[Book] Quantum Mechanics in Drug Discovery2020
- Author(s)
  D. G. Fedorov
- Total Pages
  24
- Publisher
  Springer
- ISBN
  9781071602812
- Data Source
  KAKENHI-PROJECT-19H02682
[Book] The Fragment Molecular Orbital - Based Time-Dependent DensityFunctional Theory for Excited States inLarge Systems. in The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems2009
- Author(s)
  M. Chiba, D. G. Fedorov, K. Kitaura
- Publisher
  CRC Press, Boca Raton, FL
- Data Source
  KAKENHI-PROJECT-19550028
[Book] Theoretical Background of the Fragment Molecular Orbital (FMO) Method and Its Implementation in GAMESS. In : The Fragmeat Molecular Orbital Method : Practical Applications to Large Molecular Systems(D. G. Fedorov, K. Kitaura, Eds.)2009
- Author(s)
  D. G. Fedorov, K. Kitaura
- Publisher
  CRC press(in press)
- Data Source
  KAKENHI-PROJECT-19550028
[Book] Theoretical Background of the Fragment Molecular Orbital (FMO) Method and Its Implementation in GAMESS. in The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems2009
- Author(s)
  D. G. Fedorov, K. Kitaura
- Publisher
  CRC Press,Boca Raton, FL
- Data Source
  KAKENHI-PROJECT-19550028
[Book] The Fragment Molecular Orbital-Based Time-Dependent Density Functional Theory for Excited States in Large Systems. In : The Fragment Molecular Orbital Method : Practical Applications to Large Molecular Systems(D. G. Fedorov, K. Kitaura, Eds.)2009
- Author(s)
  M. Chiba, D. G. Fedorov, K. Kitaura
- Publisher
  CRC press(in press)
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Analysis of Guest Adsorption on Crystal Surfaces Based on the Fragment Molecular Orbital Method2022
- Author(s)
  Nakamura Taiji、Yokaichiya Tomoko、Fedorov Dmitri G.
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 126 Issue: 6 Pages: 957-969
- DOI
  10.1021/acs.jpca.1c10229
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02682
[Journal Article] The catalytic activity and adsorption in faujasite and ZSM-5 zeolites: the role of differential stabilization and charge delocalization2022
- Author(s)
  Nakamura Taiji、Fedorov Dmitri G.
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 24 Issue: 13 Pages: 7739-7747
- DOI
  10.1039/d1cp05851g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02682
[Journal Article] Polarization energies in the fragment molecular orbital method2022
- Author(s)
  Fedorov Dmitri G.
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 43 Issue: 16 Pages: 1094-1103
- DOI
  10.1002/jcc.26869
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02682
[Journal Article] Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method2022
- Author(s)
  Fedorov Dmitri G.、Nakamura Taiji
- Journal Title
  
  The Journal of Physical Chemistry Letters
  
  Volume: 13 Issue: 6 Pages: 1596-1601
- DOI
  10.1021/acs.jpclett.2c00040
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02682
[Journal Article] Partitioning of the Vibrational Free Energy2021
- Author(s)
  Fedorov Dmitri G.
- Journal Title
  
  The Journal of Physical Chemistry Letters
  
  Volume: 12 Issue: 28 Pages: 6628-6633
- DOI
  10.1021/acs.jpclett.1c01823
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02682
[Journal Article] Electron density from the fragment molecular orbital method combined with density-functional tight-binding2021
- Author(s)
  Fedorov Dmitri G.
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 780 Pages: 138900-138900
- DOI
  10.1016/j.cplett.2021.138900
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02682
[Journal Article] Quantum-Mechanical Structure Optimization of Protein Crystals and Analysis of Interactions in Periodic Systems2021
- Author(s)
  Nakamura Taiji、Yokaichiya Tomoko、Fedorov Dmitri G.
- Journal Title
  
  The Journal of Physical Chemistry Letters
  
  Volume: 12 Issue: 36 Pages: 8757-8762
- DOI
  10.1021/acs.jpclett.1c02510
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02682
[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] Partition Analysis for Density-Functional Tight-Binding2020
- Author(s)
  Fedorov Dmitri G.
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 124 Issue: 49 Pages: 10346-10358
- DOI
  10.1021/acs.jpca.0c08204
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02682
[Journal Article] Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method2019
- Author(s)
  D. G. Fedorov, A. Brekhov , V. Mironov, Y. Alexeev
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 123 Issue: 29 Pages: 6281-6290
- DOI
  10.1021/acs.jpca.9b04936
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19H02682
[Journal Article] Solvent Screening in Zwitterions Analyzed with the Fragment Molecular Orbital Method2019
- Author(s)
  D. G. Fedorov
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 15 Issue: 10 Pages: 5404-5416
- DOI
  10.1021/acs.jctc.9b00715
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02682
[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] Pair interaction energy decomposition analysis for density functional theory and density-functional tight-binding with an evaluation of energy fluctuations in molecular dynamics2018
- Author(s)
  D. G. Fedorov, K. Kitaura
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 122 Issue: 6 Pages: 1781-1795
- DOI
  10.1021/acs.jpca.7b12000
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05677
[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] 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] Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method2009
- Author(s)
  M. Chiba, D. G. Fedorov, T. Nagata, K. Kitaura
- Journal Title
  
  Chem. Phys. Lett. 474
  
  Pages: 227-232
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method2009
- Author(s)
  M. Chiba, D. G. Fedorov, T. Nagata, K. Kitaura
- Journal Title
  
  Chem. Phys. Lett 474
  
  Pages: 227-232
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method2009
- Author(s)
  D. G. Fedorov, P. V. Avramov, J. H. Jensend, K. Kitaura
- Journal Title
  
  Chem. Phys. Lett. (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method2009
- Author(s)
  T. Nagata, D. G. Fedorov, K. Kitaura
- Journal Title
  
  Chem. Phys.Lett 475
  
  Pages: 124-131
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Derivatives of the approximated electrostatic potentials in the Fragment Molecular Orbital method2009
- Author(s)
  T. Nagata, D. G. Fedorov, K. Kitaura
- Journal Title
  
  Chem. Phys. Lett. 475
  
  Pages: 124-131
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] A Combined Effective Fragment Potential-Fragment Molecular Orbital Method. I. The Energy Expression and Initial Applications2009
- Author(s)
  T. Nagata, D. G. Fedorov, K. Kitaura, M. S. Gordon
- Journal Title
  
  J. Chem. Phys. (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Structural and interaction analysis of helical heparin oligosaccharides with the fragment molecular orbital method2009
- Author(s)
  T. Sawada, D. G. Fedorov, K. Kitaura
- Journal Title
  
  Int. J. Quant. Chem. 109
  
  Pages: 2033-2045
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Structural and interaction analysis of helical heparin oligosaccharides with the fragment molecular orbital method2009
- Author(s)
  T. Sawada, D. G. Fedorov, K. Kitaura
- Journal Title
  
  Int.J. Quant. Chem 109
  
  Pages: 2033-2045
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation2009
- Author(s)
  H. Li, D. G. Fedorov, T. Nagata, K. Kitaura, J. H. Jensen, M. S. Gordon
- Journal Title
  
  J. Comp. Chem. (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Theoretical Analysis of the Intermolecular Interaction Effects on the Excitation Energy of Organic Pigments : Solid State Quinacridone2008
- Author(s)
  H. Fukunaga, D. G. Fedorov, M. Chiba, K. Nii, K. Kitaura
- Journal Title
  
  J. Phys. Chem. A 112
  
  Pages: 10887-10894
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Theoretical Analysis of the Intermolecular Interaction Effects on the Excitation Energy of Organic Pigments: Solid State Quinacridone2008
- Author(s)
  H. Fukunaga, D. G. Fedorov, M. Chiba, K. Nii, K. Kitaura
- Journal Title
  
  J. Phys. Chem A 112
  
  Pages: 10887-10894
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method2008
- Author(s)
  D. G. Fedorov, J. H. Jensen, R. C. Deka, K. Kitaura
- Journal Title
  
  J.Phys. Chem A 112
  
  Pages: 11808-11816
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory2008
- Author(s)
  M. Chiba, D. G. Fedorov, K. Kitaura
- Journal Title
  
  J. Comp. Chem 29
  
  Pages: 2667-2676
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method2008
- Author(s)
  D. G. Fedorov, J. H. Jensen, R. C. Deka, K. Kitanra
- Journal Title
  
  J. Phys. Chem. A 112
  
  Pages: 11808-11816
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory2008
- Author(s)
  M. Chiba, D. G. Fedorov, K. Kitaura
- Journal Title
  
  J. Comp. Chem. 29
  
  Pages: 2667-2676
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Time-dependent denasity functional theory based upon the fragment mole cular orbital method2007
- Author(s)
  M.Chiba, D.G.Fedorov, K.Kitaura
- Journal Title
  
  J.Chem.Phys 127
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method2007
- Author(s)
  D.G.Fedorov, K.Kitaura
- Journal Title
  
  J.Phys.Chem.A 111
  
  Pages: 6904-6914
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Time-dependent density functional theory with the multilayer fragment molecular orbital method2007
- Author(s)
  M. Chiba, D. G. Fedorov, K. Kitaura
- Journal Title
  
  Chem. Phys.Lett 444
  
  Pages: 346-350
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Time-dependent density functional theory based upon the fragment molecular orbital method2007
- Author(s)
  M. Chiba, D. G. Fedorov, K. Kitaura
- Journal Title
  
  .Chem. Phys 127
  
  Pages: 104108-104108
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Extending the Power of Quantum Chemistry toLarge Systems with the Fragment Molecular Orbital Method2007
- Author(s)
  D. G. Fedorov, K. Kitaura
- Journal Title
  
  J. Phys. Chem A 111
  
  Pages: 6904-6914
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Time-dependent density functional theory with the multilayer fragment molecular orbital method2007
- Author(s)
  M.Chiba, D.G.Fedorov, K.Kitaura
- Journal Title
  
  Chem.Phys.Lett 444
  
  Pages: 346-350
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Multiconfiguration self-consistent-field theory based upon the fragment molecular orbital method2005
- Author(s)
  D.G.Fedorov, K.Kitaura
- Journal Title
  
  J.Chem.Phys. 1223
  
  Pages: 54108-54108
- Data Source
  KAKENHI-PROJECT-15750024
[Journal Article] Multilayer Formulation of the Fragment Molecular Orbital Method (FMO)2005
- Author(s)
  D.G.Fedorov, T.Ishida, K.Kitaura
- Journal Title
  
  J.Phys.Chem.A 109
  
  Pages: 2638-2638
- Data Source
  KAKENHI-PROJECT-15750024
[Journal Article] Second order Moller-Plesset perturbation theory based upon the fragment molecular orbital method2004
- Author(s)
  D.G.Fedorov, K.Kitaura
- Journal Title
  
  J.Chem.Phys. 121
  
  Pages: 2483-2483
- Data Source
  KAKENHI-PROJECT-15750024
[Journal Article] A Combined Effective Fragment Potential -Fragment Molecular Orbital Method. I. The Energy Expression and Initial Applications.
- Author(s)
  T. Nagata, D. G. Fedorov, K. Kitaura, M. S. Gordon
- Journal Title
  
  J. Chem. Phys., in press
  
  Pages: 0-0
- Data Source
  KAKENHI-PROJECT-19550028
[Journal Article] Energy gradients in combined frag-ment molecular orbital and polarizable continuum model (FMO/PCM) calculation.
- Author(s)
  H. Li, D. G. Fedorov, T. Nagata, K.Kitaura, J. H. Jensen, M. S. Gordon
- Journal Title
  
  J. Comp. Chem., in press
  
  Pages: 0-0
- Data Source
  KAKENHI-PROJECT-19550028
[Presentation] フラグメント分子軌道法による巨大系の分子軌道と状態密度2019
- Author(s)
  D. G. Fedorov
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-19H02682
[Presentation] 分子内間相互作用解析2018
- Author(s)
  D. G. Fedorov
- Organizer
  分子科学討論会
- Data Source
  KAKENHI-PROJECT-16K05677
[Presentation] Development of the fragment molecular orbital method combined with DFT and DFTB and applications to proteins2017
- Author(s)
  D. Fedorov
- Organizer
  Interdisciplinary Symposium on Modern Density Functional Theory
- Invited
- Data Source
  KAKENHI-PROJECT-16K05677
[Presentation] Analysis of interactions in complex systems2016
- Author(s)
  D. Fedorov
- Organizer
  GAMESS7557
- Place of Presentation
  Kaui Beach Resort, Lihue, 米国
- Year and Date
  2016-12-15
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05677
[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] faujasite zeolite に於ける小分子吸着過程の量子化学計算2009
- Author(s)
  D. G. Fedorov, 北浦和夫
- Organizer
  日本化学会
- Place of Presentation
  船橋市
- Year and Date
  2009-03-29
- Data Source
  KAKENHI-PROJECT-19550028
[Presentation] faujasite zeolite に於ける小分子吸着過程の量子化学計算2009
- Author(s)
  D. G. Fedorov , 北浦和夫
- Organizer
  日本化学会
- Place of Presentation
  船橋
- Data Source
  KAKENHI-PROJECT-19550028
[Presentation] Ab initio level treatment of surfaces and solids in the framework of the fragment molecular orbital method2009
- Author(s)
  D. G. Fedorov, K. Kitaura
- Organizer
  Simulations and dynamics for nanoscale and biological systems
- Place of Presentation
  Tokyo
- Data Source
  KAKENHI-PROJECT-19550028
[Presentation] Large Scale Quantum-Mechanical Calculations with the Fragment Molecular Orbital Method2008
- Author(s)
  D. G. Fedorov, K. Kitaura
- Organizer
  CSW2008
- Place of Presentation
  Tsukuba
- Data Source
  KAKENHI-PROJECT-19550028
[Presentation] 巨大分子用量子化学計算法の開発とその適用2008
- Author(s)
  D. G. Fedorov , 北浦和夫
- Organizer
  第六回産総研・豊田中研計算科学研究交流会
- Place of Presentation
  裾野市
- Data Source
  KAKENHI-PROJECT-19550028
[Presentation] Quantum-Mechanical Calculations of Proteins : Why and How2008
- Author(s)
  D. G. Fedorov, K. Kitaura
- Organizer
  WATOC2008
- Place of Presentation
  Sydney, Australia
- Year and Date
  2008-09-16
- Data Source
  KAKENHI-PROJECT-19550028
[Presentation] Large scale quantum-mechanical calculations with FMO,2008
- Author(s)
  D. G. Fedorov, K. Kitaura
- Organizer
  MSBSM2008
- Place of Presentation
  Tokyo
- Data Source
  KAKENHI-PROJECT-19550028
[Presentation] FMO法のGAMESSへの実装2008
- Author(s)
  D. G. Fedorov
- Organizer
  FMO symposium
- Place of Presentation
  東京
- Year and Date
  2008-09-21
- Data Source
  KAKENHI-PROJECT-19550028
[Presentation] FMO 法のGAMESS への実装2008
- Author(s)
  D. G. Fedorov
- Organizer
  FMO symposium
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-19550028
[Presentation] Quantum-Mechanical Calculations of Proteins: Why and How2008
- Author(s)
  D. G. Fedorov, K. Kitaura
- Organizer
  WATOC2008
- Place of Presentation
  Sydney (Australia)
- Data Source
  KAKENHI-PROJECT-19550028
[Presentation] Large scale quantum-mechanical calculations with FMO2008
- Author(s)
  D. G. Fedorov, K. Kitaura
- Organizer
  MSBSM2008
- Place of Presentation
  Tokyo
- Year and Date
  2008-06-19
- Data Source
  KAKENHI-PROJECT-19550028
[Presentation] Density functional theory for large systems2007
- Author(s)
  D.G.Fedorov, K.Kitaura
- Organizer
  DFT2007
- Place of Presentation
  Amsterdam, Netherlands
- Data Source
  KAKENHI-PROJECT-19550028
[Presentation] Density functional theory for large systems2007
- Author(s)
  D. G. Fedorov, K. Kitaura
- Organizer
  DFT2007
- Place of Presentation
  Amsterdam(Netherlands)
- Data Source
  KAKENHI-PROJECT-19550028

1. 西本佳央 (20756811)

# of Collaborated Projects: 2 results

# of Collaborated Products: 7 results

Fedorov Dmitri Ｆｅｄｏｒｏｖ Ｄｍｉｔｒｉ

FEDOROV Dmitri

FEDOROV Dmitri G. フェドロフ ドミトリ

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

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

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Development of an intramolecular basis set superposition error correction and its applications to biomoleculesPrincipal Investigator

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蛋白質・巨大分子系のための量子シミュレーターの開発Principal Investigator

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[Book] Quantum Mechanics in Drug Discovery2020

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[Book] The Fragment Molecular Orbital - Based Time-Dependent DensityFunctional Theory for Excited States inLarge Systems. in The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems2009

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[Book] Theoretical Background of the Fragment Molecular Orbital (FMO) Method and Its Implementation in GAMESS. In : The Fragmeat Molecular Orbital Method : Practical Applications to Large Molecular Systems(D. G. Fedorov, K. Kitaura, Eds.)2009

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[Book] Theoretical Background of the Fragment Molecular Orbital (FMO) Method and Its Implementation in GAMESS. in The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems2009

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[Book] The Fragment Molecular Orbital-Based Time-Dependent Density Functional Theory for Excited States in Large Systems. In : The Fragment Molecular Orbital Method : Practical Applications to Large Molecular Systems(D. G. Fedorov, K. Kitaura, Eds.)2009

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[Journal Article] Analysis of Guest Adsorption on Crystal Surfaces Based on the Fragment Molecular Orbital Method2022

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[Journal Article] The catalytic activity and adsorption in faujasite and ZSM-5 zeolites: the role of differential stabilization and charge delocalization2022

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[Journal Article] Polarization energies in the fragment molecular orbital method2022

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[Journal Article] Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method2022

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[Journal Article] Partitioning of the Vibrational Free Energy2021

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[Journal Article] Electron density from the fragment molecular orbital method combined with density-functional tight-binding2021

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Fedorov Dmitri ＦｅｄｏｒｏｖＤｍｉｔｒｉ

FEDOROV Dmitri G. フェドロフドミトリ