Affiliation Department etc.

Department of Physical Science and Engineering
Department of Physical Science and Engineering
Opto-Biotechnology Research Center



Mail Address

E-mail address

Research Fields, Keywords

-computer simulation, computational materials sciences

Graduating School

  • 1982.04

    The University of Tokyo   Faculty of Science   Department of Physics   Graduated

Graduate School

  • 1986.04

    The University of Tokyo  Graduate School, Division of Science  Doctor's Course  Completed


  • The University of Tokyo -  Doctor of Science

External Career

  • 2010.04

    National Institute for Fusion Science   Joint Professor  

  • 1995.04

    Yamaguchi University   Faculty of Engineering   Associate Professor  

  • 1993.04

    University of Tokyo   Faculty of Sciences   Assistant Professor  

  • 1991.04

    University of Tokyo   Faculty of Sciences   Special researcher of the Japan Society for the Promotion of Science  

Field of expertise (Grants-in-aid for Scientific Research classification)

  • Structural/Functional materials

  • Mathematical physics/Fundamental condensed matter physics

  • Nanomaterials chemistry


Research Career

  • NEDO "Super-fast development of super-materials"

    International Collaboration   Funded Research  

    Project Year:  2016.10  -  Now

  • MEXT Post-K Computer Priority issues 7

    Collaboration in Japan   Funded Research  

    Project Year:  2014.11  -  2020.03

  • KAKENHI-B Hybrid quantum-classical simulation of nano-interfaces under electric field

    Collaboration in Japan   Grant-in-Aid for Scientific Research  

    Project Year:  2011.04  -  2014.03

  • KAKENHI-Priority Areas "Multi-scale simulation of interfaces"

    Collaboration in Japan   Grant-in-Aid for Scientific Research  

    Project Year:  2007.10  -  2012.03

  • Large-scale simulation of complex solid-fuild interfaces

    Collaboration in Japan   JST Basic Research Programs (Core Research for Evolutional Science and Technology :CREST)  

    Project Year:  2005.11  -  2011.03

  • Multi-scale Simulation of Nano-friction using Computation Grid

    Individual   Grant-in-Aid for Scientific Research  

    Project Year:  2004.04  -  2006.03

  • Hybrid quantum-classical simulation

    Collaboration in Japan   JST Research and Development for Applying Advanced Computational Science and Technology :ACT-JST  

    Project Year:  2001.11  -  2004.10

  • Large scale simulation of advanced materials

    Individual   (not selected)  

    Project Year:  1997.04  -  2001.11

  • Atoms in superfluid helium

    Individual   (not selected)  

    Project Year:  1996.04  -  1998.03

  • Physical properties of multi-component ionic materials

    Individual   Ordinary Research  

    Project Year:  1991.04  -  1997.04


  • FE-CLIP: a tool for the calculation of the solid-liquid interfacial free energy

    Masayuki Uranagase and Shuji Ogata

    Comp. Phys. Commun.     2020.03  [Refereed]

    Research paper (scientific journal)   Multiple Authorship

  • Large-scale DFT simulation of quinone molecules encapsulated in single-walled carbon nanotube for novel Li-ion battery cathode

    Takahiro Tsuzuki, Shuji Ogata, and Masayuki Uranagase

    Computational Materials Science   171   109281-1 - 109281-8   2020.01  [Refereed]

    Research paper (scientific journal)   Multiple Authorship

  • Hybrid Quantum-Classical Simulation of Li Ion Dynamics and the Decomposition Reaction of Electrolyte Liquid at a Negative- Electrode/Electrolyte Interface

    Nobuko Ohba, Shuji Ogata, and Ryoji Asahi

    J. Phys. Chem. C   123   9673 - 9679   2019.06  [Refereed]

    Research paper (scientific journal)   Multiple Authorship

  • Efficient scheme for calculating work of adhesion between a liquid and polymer-grafted substrate

    M. Uranagase, S. Ogata, K. Tanaka, H. Mori, and S. Tajima

    J. Chem. Phys.   149   064703-1 - 064703-9   2018.08  [Refereed]

    Research paper (scientific journal)   Multiple Authorship

  • Unveiling the Chemical Reactions Involved in Moisture-Induced Weakening of Adhesion between Aluminum and Epoxy Resin

    S. Ogata and M. Uranagase

    J. Phys. Chem. C   122   17748 - 17755   2018.07  [Refereed]

    Research paper (scientific journal)   Multiple Authorship

  • Smart MD-Sampling Method for Interfacial Free Energy between Polymer-grafted Substrate and Liquid

    Uranagase and S. Ogata

    MRS Advences   3   519 - 524   2017.12  [Refereed]

    Research paper (international conference proceedings)   Multiple Authorship

  • Large-scale DFT Simulation about Insertion and Extraction of Li’s for Quinons@SWCNT for Rechargeable Battery

    T. Tsuzuki, S. Ogata, M. Uranagase

    MRS Advences   3   1229 - 1234   2017.12  [Refereed]

    Research paper (international conference proceedings)   Multiple Authorship

  • Combination of first-principles molecular dynamics and XANES simulations for LiCoO2-electrolyte interfacial reactions in a lithium-ion battery

    Tomoyuki Tamura, Masanori Kohyama, and Shuji Ogata

    Phys. Rev. B   96   035107   2017  [Refereed]

    Research paper (scientific journal)   Multiple Authorship

  • Moisture-Induced Reduction of Adhesion Strength between Surface Oxidized Al and Epoxy Resin: Dynamics Simulation with Electronc Structure Calculation

    Shuji Ogata, Yusuke Takahashi

    J. Phys. Chem. C   120   13630 - 13637   2016.08  [Refereed]

    Research paper (scientific journal)   Multiple Authorship

  • Enhanced Si-O Bond Breaking in Silica Glass by Water Dimer: A Hybrid Quantum-Classical Simulation Study

    Takahisa Kouno, Shuji Ogata, Takaaki Shimada, Tomoyuki Tamura, and Ryo Kobayashi

    J. Phys. Soc. Jpn.   85   054601-1 - 054601-9   2016.04  [Refereed]

    Research paper (scientific journal)   Multiple Authorship

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  • Multiscale Simulations for Electrochemical Devices

    Nobuko Ohba and Shuji Ogata (Part: Multiple Authorship )

    Jenny Stanford Pub.  2020.01 ISBN: 9789814800716

  • Computational Methods in Large Scale Simulation

    -A. Nakano, R.K.Kalia, A. Sharma, P. Vashishta, S. Ogata, and F. Shimojo (Part: Multiple Authorship )

    World Scientific  2005.06

  • Handbook of Numerical Analysis: Volume X: Special Volume: Computational Chemistry

    Aiichiro Nakano, Timothy J. Campbell, Rajiv K. Kalia, Sanjay Kodiyalam, Shuji Ogata, Fuyuki Shimojo, X. Su, Priya Vashishta (Part: Multiple Authorship )

    Elsevier  2003.05

  • Elementary Processes in Dense Plasmas: The Proceedings of the Oji International Seminar

    -Setsuo Ichimaru and Shuji Ogata (Part: Joint Editing and Writing )

    Addison-Wesley  1995.04

Review Papers

  • A hybrid quantum-classical simulation study on the Li diffusion in Li-graphite intercalation compounds

    Nobuko Ohba, Shuji Ogata, Takahisa Kouno, and Ryoji Asahi

    TSUBAME E-Science Journal ( Tokyo Institute of Technology )  8   32 - 39   2013.03

    Introduction and explanation (commerce magazine)   Multiple Authorship

  • A Suite of Hybrid Simulation Schemes for Reaction Processes at Interfaces in Nano-to-Micrometer Scales

    Shuji Ogata

    高分子Hot Topics ( 高分子学会 )    2008.02

    Introduction and explanation (international conference proceedings)   Single Author


  • Li-Si-O材料の構造欠陥の第一原理XANESシミュレーション

    片山 航,田村 友幸, 小林亮,尾形 修司

    第30回日本MRS年次大会   (Webinar)  2020.12  -  2020.12  MRS-J

  • Novel evaluation scheme of adhesion strength at the interface between liquid and polymer-grafted substrate

    Masayuki Uranagase and Shuji Ogata

    ACS National Meeting & Expo  (Philadelphia, USA)  2020.03  -  2020.03 

  • Reaction dynamics simulation of an interface between Trecresyl phosphate and Iron oxide by a hybrid quantum and classical method

    Naok Uemura, Yosuke Harada, Shuji Ogata

    DPG Spring Meetings 2020  (Dresden, Germany)  2020.03  -  2020.03 

  • Unveiling the chemical reactions for weakening the aluminum-epoxy resin adhesion strength: Large-scale, hybrid quantum-classical dynamics simulation

    Shuji Ogata and M. Uranagase  [Invited]

    Nano 2019  (Osaka)  2019.11  -  2019.11 

  • A free-energy calculation package for polymer-grafted solid-liquid interface: methodology and application

    Masayuki Uranagase and Shuji Ogata

    Okinawa Colloids 2019  (Okinawa)  2019.11  -  2019.11 

  • Large-Scale DFT Simulation of SWCNT-encapsulated Quinone Molecules for Novel Cathode of Li-ion Battery

    Takahiro Tsuzuki, Shuji Ogata, and Masayuki Uranagase

    International Conference on Molecular Simulation  (Jeju, Korea)  2019.11  -  2019.11 

  • Spatiotemporal Multi-scale Simulation of Metal-organic Interfaces

    S. Ogata, M. Uranagase, N. Uemura, N.Ohba, and K. Tanaka

    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  (品川,東京)  2019.11  -  2019.11 

  • Electronic-level Dynamics Simulation of Adhesion Strength between Al and Epoxy in a Moist Environment

    Shuji Ogata  [Invited]

    Advanced Materials Sciences and Engineerings 2019  (Osaka)  2019.07  -  2019.07 

  • Hybrid quantum-classical dynamics simulation of adhesion strength between Al and epoxy in a moist environment

    Shuji Ogata  [Invited]

    The 7th Global Conference on Polymer and Composite Materials 2019  (Bangkok, Thailand)  2019.07  -  2019.07 

  • Microscopic Mechanisms of Weakening of Adhesion Strength at Aluminum-Epoxy Resin Interface under Moist Condition

    Masayuki Uranagase and Shuji Ogata

    Intergranular and Interphase Boundaries in Materials  (Paris, France)  2019.07  -  2019.07 

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Academic Awards Received

  • Excellent Achievement Research Project, HIgh-Performance Computing Infrastructure, RIST, Japan


    Winner: Shuji OGATA

  • Papers of Editor's Choice, J. Phys. Soc. Jpn.


    Winner: Yasuhiro Kajima, Shuji Ogata, Ryo Kobayashi, Miyabi Hiyama, and Tomoyuki Tamura

  • Best Presentation, Computational Mechanical Div., Japan Soc. Mech. Eng.


    Winner: Shuji OGATA

  • Best Technical Paper, Supercomputing 2001


    Winner: A. Nakano, R. Kalia, P. Vashishta, T. Campbell, S. Ogata, F. Shimojo, and S. Saini