Updated on 2022/10/17

写真a

 
NAGAOKA, Masataka
 
Organization
Graduate School of Informatics Department of Complex Systems Science 3 Professor
Graduate School
Graduate School of Information Science
Graduate School of Informatics
Undergraduate School
School of Informatics Department of Natural Informatics
Title
Professor

Degree 1

  1. 京都大学工学博士 ( 1988.3   京都大学 ) 

Research Interests 8

  1. 複雑系科学

  2. 高分子

  3. リチウムイオン電池

  4. 分子シミュレーション

  5. 化学反応論

  6. 理論化学

  7. 複合化学反応

  8. Red Moon法

Research Areas 3

  1. Others / Others  / Theoretical Chemistry

  2. Others / Others  / Chemical Reaction Theory

  3. Others / Others  / Nonequilibrium and Nonstationary Phenomena

Current Research Project and SDGs 5

  1. Theoretical Study on Energy Flow Mechanism and Non-equilibrium Distribution in Solution Chemical Reactions

  2. Theoretical Study on Chemical Reaction Dynamics in Condensed Systems

  3. Fusion of Computational Chemistry and Data Science in pH-Dependent Environment -From Molecular Aggregation to Biomolecular Function-

  4. Research Promotion of Electrolyte-based Next-generation Secondary Batteries (Innovative Liquid-based Secondary Batteries)

  5. Multiscale Simulations of Electrode and Electrolytes for Li-ion and Na-ion Batteries

Research History 7

  1. Nagoya University   Professor

    2017.4

  2. Nagoya University   Professor

    2003.4

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    Country:Japan

  3. Nagoya University   Professor

    2002.9

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    Country:Japan

  4. Nagoya University   Assistant Professor

    1998.7

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    Country:Japan

  5. 基礎化学研究所   主任研究員

    1997.9

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    Country:Japan

  6. 基礎化学研究所   副主任研究員   副主任研究員

    1991.4

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    Country:Japan

  7. 基礎化学研究所   研究員

    1990.4

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    Country:Japan

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Education 2

  1. Kyoto University   Graduate School, Division of Engineering

    - 1988

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    Country: Japan

  2. Kyoto University   Faculty of Engineering

    - 1982

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    Country: Japan

Professional Memberships 16

  1. 分子シミュレーション学会   幹事

    2022.4

  2. 理論化学会   副会長

    2020.4 - 2021.10

  3. The Molecular Simulation Society of Japan

    2009.4 - 2011.3

  4. 理論化学研究会   世話人

    2008.4 - 2020.3

  5. 日本化学会   学術賞・進歩賞分野別選考委員会 委員

    2008.4 - 2009.3

  6. 分子科学会   正会員

    2007.4

  7. 日本化学会   東海支部 代議員

    2007.4 - 2010.3

  8. 分子シミュレーション研究会   会員

    2005.4

  9. 日本化学会   副編修委員(Bulletin of the Chemical Society of Japan)

    2004.4 - 2009.3

  10. American Physical Society

    2003.12

  11. American Chemical Society

    2003.8

  12. 日本生物物理学会   会員

    1999.4

  13. 日本物理学会   会員

    1988.4

  14. 理論化学研究会   会員

    1988.4

  15. 日本化学会   会員

    1986.4

  16. 日本物理学会   名古屋支部 委員

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Committee Memberships 1

  1. 理論化学会   副会長  

       

Awards 22

  1. 日本コンピュータ化学会 奨学賞

    2021.6   日本コンピュータ化学会   ヘモグロビンのアロステリック制御に関する統計解析 ―T 状態安定化に対する塩素イオンの役割―

    田中 美帆

  2. 第23回理論化学討論会優秀ポスター賞

    2021.5   理論化学研究会  

    Nisrine Sakaki

  3. 日本コンピュータ化学会2020年秋季年会 奨学賞

    2020.11   日本コンピュータ化学会   ヒト成人ヘモグロビンのT-R状態間立体構造変化に対する進入酸素分子群の役割

    高見慧

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    Country:Japan

  4. 35th Symposium on Chemical Kinetics and Dynamics Best Poster Prize

    2019.6   Theoretical Analysis of α-Olefin Polymerization Process by (Pyridylamido)Hafnium(IV) Catalyst Using Computational Chemical Methods

    Nana Misawa, Yuichi Suzuki, Masataka Nagaoka

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    Award type:International academic award (Japan or overseas)  Country:Japan

  5. H30年度電池技術委員会賞

    2018.11   公益財団法人電池化学会電池技術委員会   高濃度電解液を用いたLiイオン電池のSEI膜形成機構の理論的解析

    竹中 規雄、藤江拓哉、A. Bouibes、長岡正隆

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  6. 第21回理論化学討論会優秀ポスター賞

    2018.6   理論化学研究会   trans/cisブチレンカーボネート電解液中で形成されるSEI膜の相違とその微視的起源

    宮崎かずみ、竹中規雄、藤江拓哉、渡部絵里子、山田裕貴、山田淳夫、長岡正隆

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  7. 第11回分子科学会優秀ポスター賞

    2017.11   分子科学会   「Hf錯体のイオン対活性種による立体規則性重合機構の理論的研究」に対する受賞

    松本健太郎

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  8. 第33回化学反応討論会 ベストポスター賞

    2017.6   第33回化学反応討論会  

    松本 健太郎

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  9. CSJ Student Presentation Award 2017

    2017.3   An active site opening mechanism in ion pair of (pyridylamide)Hf(IV) catalyst: An associative mechanism

    K. Matsumoto, S.K.Sankaran, M.Takayanagi, N.Koga, M.Nagaoka

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  10. SINOPEC BEST POSTER AWARD

    2016.10   4th international conference on molecular simulation(ICMS2016)   Active site opening mechanism in olefin polymerization reaction catalyzed by (pyridylamide)Hf(IV) complex

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    Award type:Award from international society, conference, symposium, etc.  Country:China

  11. BCSJ Award Article

    2016.9   Bulletin of the Chemical Society of Japan   Revisiting the Stereochemistry of Propylene Isotactic Polymerization Reaction Mechanism on C2 Symmetric [SiH2(Ind)2ZrCH3]+ and[SiH2(Ind)2ZrCH3]+[CH3B(C6F5)3]-

    Karakkadparambil Sankaran Sandhya

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    Award type:Honored in official journal of a scientific society, scientific journal  Country:Japan

  12. 第19回理論化学討論会優秀ポスター賞

    2016.5   理論化学研究会   (pyridylamide)Hf(IV)錯体の活性化機構におけるイオンペア解離過程の分子動力学的研究

    松本健太郎 

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  13. 第18回理論化学研究会 優秀講演賞

    2015.6   理論化学研究会  

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    Country:Japan

  14. 第95日本化学会春季年会優秀講演賞(学術)

    2015.4   第95日本化学会春季年会  

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    Country:Japan

  15. 第28回分子シミュレーション討論会学生優秀発表賞

    2014.11   分子シミュレーション研究会  

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    Country:Japan

  16. 第17回理論化学研究会優秀ポスター賞

    2014.6   理論化学研究会  

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    Country:Japan

  17. BCSJ Selected Paper

    2012.12   Bulletin Chemical Society of Japan  

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    Country:Japan

  18. 第34回溶液化学シンポジウム ポスター賞

    2011.11   第34回溶液化学シンポジウム  

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    Country:Japan

  19. WATOC2011 Poster Prize

    2011.7   Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists  

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    Country:Spain

  20. 第21回分子シミュレーション討論会 ポスター賞

    2007.11  

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    Country:Japan

  21. The 3rd Asian Pacific Conference of Theoretical and Computational Chemistry (APCTCIII) Best Poster Award

    2007.9  

  22. 日本化学会第74春季年会ポスター賞

    1998.3   日本化学会  

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    Country:Japan

    1PA178「三次元格子模型によるラセミ溶液の分晶過程の取り扱い」(基礎化学研・京大工)○末信克浩,長岡正隆,山邊時雄

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Papers 136

  1. Theoretically Predicting the Feasibility of Highly-Fluorinated Ethers as Promising Diluents for Non-flammable Concentrated Electrolytes Reviewed International coauthorship

    A. Bouibes, S. Saha, M. Nagaoka

    Scientific Reports   Vol. 10   page: 21966   2020.12

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    Authorship:Last author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1038/s41598-020-79038-y

  2. Theoretical prediction of pH-dependent electronic spectra in aqueous solution: A combinational application of QM/MM calculations and constant-pH simulations with configuration-selection scheme

      Vol. 798   2022.7

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  3. Development of advanced electrolytes in Na-ion batteries: application of the Red Moon method for molecular structure design of the SEI layer Invited Reviewed

    A. Bouibes, N. Takenaka, K. Kubota, S. Komaba, M. Nagaoka

    RSC Advances   Vol. 12 ( 2 ) page: 971 - 984   2021.12

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  4. Chloride Ions Stabilize Human Adult Hemoglobin in the T-State, Competing with Allosteric Interaction of Oxygen Molecules Reviewed

    Kurisaki Ikuo, Takahashi Yume, Kitamura Yukichi, Nagaoka Masataka

    JOURNAL OF PHYSICAL CHEMISTRY B   Vol. 125 ( 46 ) page: 12670 - 12677   2021.11

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    Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcb.1c07520

    Web of Science

    Scopus

    PubMed

  5. Frontiers in Theoretical Analysis of Solid Electrolyte Interphase Formation Mechanism Reviewed

    N. Takenaka, A. Bouibes, Y. Yamamda, M. Nagaoka, A. Yamada

    Advanced Materials   Vol. 33 ( 37 ) page: e2100574   2021.9

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    Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/adma.202100574

    DOI: 10.1002/adma.202100574

    Web of Science

    Scopus

    PubMed

  6. Atomistic Simulation of the Polymerization Reaction by a (Pyridylamido)hafnium(IV) Catalyst: Counteranion Influence on the Reaction Rate and the Living Character of the Catalytic System Reviewed

    N. Misawa, Y. Suzuki, K. Matsumoto, S. Saha, N. Koga, M. Nagaoka

    The Journal of the Physical Chemistry B   Vol. 125 ( 5 ) page: 1453 - 1467   2021.2

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    Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcb.0c10977

    Web of Science

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    PubMed

  7. A Constant-pH Hybrid Monte Carlo Method with a Configuration-Selection Scheme Using the Zero Energy Difference Condition: Elucidation of Molecular Diffusivity Correlated with a pH-Dependent Solvation Shell Reviewed

    Y. Kitamura, M. Nagaoka

    Journal of Chemical Theory and Computation   Vol. 17 ( 2 ) page: 1030 - 1044   2021.2

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    Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jctc.0c00939

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  8. Theoretical Elucidation of the Effect of Counteranions on the Olefin Polymerization Activity of (Pyridylamido)Hf(IV) Catalyst by QM and REMD Studies: MeB(C6F5)3- vs. B(C6F5)4- Reviewed

    N. Misawa, Y. Suzuki, S. Saha, N. Koga, M. Nagaoka

    Organometallics   Vol. 40 ( 1 ) page: 48 - 62   2021.1

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    Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.organomet.0c00698

    Web of Science

    Scopus

  9. Performance Research of Clustering Methods for Detecting State Transition Trajectories in Hemoglobin Invited Reviewed

    K. Takami, Y. Kitamura, M. Nagaoka

    Journal of Computer Chemistry Japan   Vol. 19 ( 4 ) page: 154 - 157   2021

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    Language:Japanese  

    DOI: 10.2477/jccj.2021-0014

    Web of Science

  10. Data Scientific Study on Allosteric Regulation of Hemoglobin -The Role of Chloride Ion in Quaternary Structural Change- Invited

    TANAKA Miho, TAKAHASHI Yume, TAKAMI Kei, KITAMURA Yukichi, NAGAOKA Masataka

    Journal of Computer Chemistry, Japan   Vol. 20 ( 3 ) page: 97 - 99   2021

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    Language:Japanese   Publisher:Society of Computer Chemistry, Japan  

    <p>In this letter, we investigated the contribution of bridging hydrogen bonds (BHB) via Cl<sup>−</sup> on the T-R transition of human adult hemoglobin (HbA). We applied the time-series clustering method to time-series data of the αβ dimer rotation angle φ and the total number of the BHBs. Compared with the above two results, we have concluded that Cl<sup>−</sup>-BHBs do not significantly contribute to the structural regulation of HbA.</p>

    DOI: 10.2477/jccj.2021-0045

    CiNii Research

  11. 計算科学的手法に基づく二次電池の負極SEI膜形成機構の解析 Invited Reviewed

    竹中規雄、長岡正隆

    電池技術   Vol. 32   page: 6 - 11   2020.10

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    Authorship:Last author   Language:Japanese   Publishing type:Research paper (scientific journal)  

  12. 二次電池用電解液の開発に向けた理論化学的研究:計算分子技術Red Moon法の適用 Invited Reviewed

    長岡正隆

    電池技術   Vol. 32   page: 35 - 43   2020.10

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    Authorship:Lead author, Last author, Corresponding author   Language:Japanese  

  13. Ab Initio Quantitative Prediction of Tacticity in Radical Polymerization of Poly(methyl methacrylate) by a Molecular Simulation Technique with the Conformation Indexing for Multiple Transition States Reviewed

    Zizhen Rao, Masayoshi Takayanagi, Masataka Nagaoka

    The Journal of Physical Chemistry C   Vol. 124 ( 31 ) page: 16895–16901   2020.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcc.0c01812

  14. Theoretical Analysis of Electrode-dependent Interfacial Structurs on Hydrate-melt Electrolytes Reviewed

    N. Takenaka, T. Inagaki, T. Shimada, Y. Yamada, M. Nagaoka, A. Yamada

    Journal of Chemical Physics   Vol. 152   page: 124706   2020.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/5.0003196

  15. Scalable and Precise Synthesis of Armchair-Edge Graphene Nanoribbon in Metal-Organic Framework Reviewed

    T. Kitao, W. A. Maclean, K. Nakata, M. Takayanagi, M. Nagaoka, T. Uemura

    Journal of American Chemical Society   Vol. 142 ( 12 ) page: 5509-5514   2020.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/jacs.0c00467

  16. Microscopic Origin of the Solid Electrolyte Interphase Formation in Fire Extinguishing Electrolyte: Formation of Pure Inorganic Layer in Highly Salt Concentration Reviewed

    A. Bouibes, N. Takenaka,S. Saha, M. Nagaoka

    The Journal of Physical Chemistry Letters   Vol. 10   page: 5949-5955   2019.9

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpclett.9b02392

  17. Vibrational Spectroscopy in Solution Through Perturbative Ab Initio Molecular Dynamics Simulations Reviewed

    C. Bistafa, Y. Kitamura, M. Martins-Costa, M. Nagaoka, M. Ruiz-Lopez

    Journal of Chemical Theory and Computaion   Vol. 15   page: 4615-4622   2019.6

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jctc.9b00362

  18. Electrode Polarization Effects on Interfacial Kinetics of Ionic Liquid at Graphite Surface: An Extended Lagrangian-based Constant Potential Molecular Dynamics Simulation Study Reviewed

    T. Inagaki, M. Nagaoka

    Journal of Computational Chemistry   Vol. 40 ( 24 ) page: 2131-2145   2019.6

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/jcc.25865

  19. Impact of Cis- versus Trans- Configuration of Butylene Carbonate Electrolyte on Microscopic Solid Electrolyte Interphase Formation Processes in Lithium-Ion Batteries Reviewed

    K. Miyazaki, N. Takenaka, T. Fujie, E. Watanabe, Y. Yamada, A. Yamada, M. Nagaoka

    ACS Applied Materials & Interfaces   Vol. 11 ( 17 ) page: 15623-15629   2019.4

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acsami.9b02416

  20. Microscopic Elucidation of Solid-Electrolyte Interphase (SEI) Film Formation via Atomistic Reaction Simulations: Importance of Functional Groups of Electrolyte and Intact Additive Molecules Reviewed

    Norio Takenaka, Masataka Nagaoka

    The Chemical Record   Vol. 19 ( 4 ) page: 799-810   2019.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/tcr.201800137

  21. Crucial Role of Electron Transfer from Interfacial Molecules in Negative Potential Shift of Au Electrode Immersed in Ionic Liquid Reviewed

    Taichi Inagaki, Norio Takenaka, and Masataka Nagaoka

    Physical Chemistry Chemical Physics   Vol. 20 ( 46 ) page: 29362-29373   2018.10

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1039/C8CP04594A

  22. Atomistic Chemical Computation of Olefin Polymerization Reaction Catalyzed by (Pyridylamido)hafnium(IV) Complex: Application of Red Moon Simulation Reviewed

    Kentaro Matsumoto, Masayoshi Takayanagi, Yuichi Suzuki, Nobuaki Koga, and Masataka Nagaoka

    Journal of Chemical Physics   Vol. 40 ( 2 ) page: 421-429   2018.10

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/jcc.25707

  23. Microscopic Origin of Different Hydration Pattern of Paranitrophenol and its Anion: a Study Combining Multiconfigurational Calculations and the Free Energy Gradient Method Reviewed

    Carlos Bistafa, Yukichi Kitamura, Masataka Nagaoka, and Sylvio Canuto

    The Journal of Physical Chemistry B   Vol. 122 ( 39 ) page: 9202-9209   2018.8

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcb.8b06439

  24. Concentration Effect of Fluoroethylene Carbonate on Formation of Solid Electrolyte Interphase Layer in Sodium-Ion Batteries Reviewed

    Amine Bouibes, Norio Takenaka, Takuya Fujie, Kei Kubota, Shinichi Komaba, and Masataka Nagaoka

    ACS Applied Materials & Interfaces   Vol. 10 ( 34 ) page: 28525-28532   2018.8

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acsami.8b07530

  25. Selective Sorting of Polymers with Different Terminal Groups Using Metal-Organic Frameworks Reviewed

    Benjamin Le Ouay, Chikara Watanabe, Shuto Mochizuki, Masayoshi Takayanagi, Masataka Nagaoka, Takashi Kitao , Takashi Uemura

    Nature Communications   Vol. 9   page: 3635   2018.8

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1038/s41467-018-06099-z

  26. Red Moon Methodology Compatible with Quantum Mechanics/Molecular Mechanics Framework: Application to Solid Electrolyte Interphase Film Formation in Lithium-ion Battery System Reviewed

    Takuya Fujie, Norio Takenaka, Yuichi Suzuki, and Masataka Nagaoka

    The Journal of Chemical Physics   Vol. 149   page: 044113   2018.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/1.5034771

  27. A Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials Reviewed

    C. Bistafa, Y. Kitamura, M. T. Martins-Costa, M. Nagaoka, M. F. Ruiz-Lopez

    Journal of Chemical Theory and Computation     2018.5

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jctc.8b00271

  28. Probing the Most Stable Isomer of Zirconium Bis(phenoxy-imine) Cation : A Computational Investigation Reviewed

    S. Saha, M. Takayanagi, K. Matsumoto, S. K. Sankaran, Y. Tanaka, N. Koga, M. Nagaoka

    The Journal of Physical Chemistry A   Vol. 122 ( 8 ) page: 2198-2208   2018.2

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpca.7b10999

  29. Sequence-regulated Copolymerization based on Periodic Covalent Positioning of Monomers alongOne-dimensional Nanochannels Reviewed

    S. Mochizuki, N. Ogiwara, M. Takayanagi, M. Nagaoka, S. Kitagawa, T. Uemura

    Nature Communications   Vol. 9 ( 329 )   2018.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1038/s41467-017-02736-1

  30. Microscopic Formation Mechanism of Solid Electrolyte Interphase Film in Lithium-Ion Batteries with Highly Concentrated Electrolyte Reviewed

    N. Takenaka, T. Fujie, A. Bouibes, Y. Yamada, A. Yamada, M. Nagaoka

    The Journal of Physical Chemistry C   Vol. 122 ( 5 ) page: 2564-2571   2018.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcc.7b11650

  31. Role of the Counter Anion in the Reaction Mechanism of Propylene Polymerization Catalyzed by a (Pyridylamido)hafnium(IV) Complex Reviewed

    K. Matsumoto, M. Takayanagi, S. K. Sankaran, N. Koga, M. Nagaoka

    Organometallics   Vol. 37 ( 3 ) page: 343-349   2018.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.organomet.7b00767

  32. A Transformation Theory of Stochastic Evolution in Red Moon Methodology to Time Evolution of Chemical Reaction Process in the Full Atomistic System Reviewed

    Y. Suzuki, M. Nagaoka

    The Journal of Chemical Physics   Vol. 146   page: 204102   2017.5

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: org/10.1063/1.4983396

  33. An Active Site Opening Mechanism in a (Pyridylamide)hafnium(IV) Ion Pair Catalyst: An Associative Mechanism Reviewed

    K. Matsumoto, K. S. Sandhya, M. Takayanagi, N. Koga, M. Nagaoka

    Organometallics   Vol. 35 ( 24 ) page: 4099-4105   2016.12

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.organomet.6b00804

  34. Formation of Reactant Complex Structure for Initiation Reaction of Lactone Ring-Opening Polymerization by Cooperation of Multiple Cyclodextrin Reviewed

    M.Takayanagi, S.Ito, K.Matsumoto, M.Nagaoka

    The Journal of Physical Chemistry B   Vol. 120 ( 29 ) page: 7174-7181   2016.7

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  35. Additive Effect of Fluoroethylene and Difluoroethylene Carbonates for the Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: A Quantum Chemical Study Reviewed

    U.Purushotham, N.Takenaka, M.Nagaoka

    RSC Advances   Vol. 6(2016)   page: 65232-65242   2016.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1039/C6RA09560G

  36. Revisiting the Stereochemistry of Propylene Isotactic Polymerization Reaction Mechanism on C2 symmetric [SiH2(Ind)2ZrCH3]+ and [SiH2(Ind)2ZrCH3]+[CH3B(C6F5)3]- Reviewed

    S.K. Sankaran, N.Koga, M.Nagaoka

    Bulletin of the Chemical Society of Japan   Vol. 89   page: 1093-1105   2016.6

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1246/bcsj.20160119

  37. The Bound Na+ is Negative Effecter for Thrombin-Substrate Stereospecific Complex Formation Reviewed

    I.Kurisaki, M.Takayanagi, M.Nagaoka

    The Journal of Physical Chemistry B   Vol. 120 ( 20 ) page: 4540-4547   2016.5

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    DOI: 10.1021/acs.jpcb.6b00976

  38. Na+ Binding Is Ineffective in Forming a Primary Substrate Pocket of Thrombin Reviewed

    I. Kurisaki, M. Nagaoka

    The Journal of Physical Chemistry B   Vol. 120 ( 46 ) page: 11873-11879   2016.5

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  39. Efficient Computational Research Protocol to Survey Free Energy Surface for Solution Chemical Reaction in the QM/MM Framework: The FEG-ER Methodology and Its Application to Isomerization Reaction of Glycine in Aqueous Solution

    N. Takenaka, Y. Kitamura, M. Nagaoka

    The Journal of Physical Chemistry B   Vol. 120 ( 8 ) page: 2001-2011   2016.1

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    DOI: 10.1021/acs.jpcb.5b10061

  40. Diverse Rotational Flexibility of Substituted Dicarboxylate Ligands in Functional Porous Coordination Polymers Reviewed

    S. Pakhira, M. Takayanagi, M. Nagaoka

    The Journal of Physical Chemistry C   Vol. 119 ( 52 ) page: 28789-28799   2015.12

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    DOI: 10.1021/acs.jpcc.5b10393

  41. Dewetting of S1-Pocket via Water Channel upon Thrombin-Substrate Association Reaction Reviewed

    I. Kurisaki, C. Barberot, M. Takayanagi, M. Nagaoka

    The Journal of Physical Chemistry B   Vol. 119 ( 52 ) page: 15807-15812   2015.12

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    DOI: 10.1021/acs.jpcb.5b09581

  42. Control of Diffusion and Conformation Behavior of Methyl Methacrylate Monomer by Phenylene Fin in Porous Coordination Polymers Reviewed

    M. Takayanagi, S. Pakhira, M. Nagaoka

    The Journal of Physical Chemistry C   Vol. 119 ( 49 ) page: 27291-27297   2015.11

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    DOI: 10.1021/acs.jpcc.5b09332

  43. Molecule-Level Studies on Dynamic Behavior of Oligomeric Chain Molecules in Porous Coordination Polymers Reviewed

    T.Uemura, G.Washino, S.Kitagawa, H.Takahashi, A.Yoshida, K.Takeyasu, M.Takayanagi, M.Nagaoka

    The Journal of Physical Chemistry C   Vol. 119 ( 37 ) page: 21504-20514   2015.9

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    DOI: 10.1021/acs.jpcc.5b06083

  44. Efficient Approach to Include Molecular Polarizations Using Charge and Atom Dipole Response Kernels to Calculate Free Energy Gradients in QM/MM Scheme Reviewed

    T.Asada, K.Ando, K.Sakurai, S.Koseki, M.Nagaoka

    Physical Chemistry Chemical Physics     2015.9

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    DOI: 10.1039/c0cp01077d

  45. A Computational Chemical Insight into Microscopic Additive Effect on Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: Suppression of Unstable Film Growth by Intact Fluoroethylene Carbonate Reviewed

    N.Takenaka, H.Sakai, Y.Suzuki. P.Uppula, M.Nagaoka

    The Journal of Physical Chemistry C   Vol. 119 ( 32 ) page: 18046-18055   2015.8

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    DOI: 10.1021/acs.jpcc.5b04206

  46. Influence of Monomer Mixing Ratio on Membrane Nanostructure in Interfacial Polycondensation: Application of Hybrid MC/MD Reaction Method with Minimum Bond Convention Reviewed

    Y.Suzuki, Y.Koyano, M.Nagaoka

    The Journal of Physical Chemistry B   Vol. 119 ( 22 ) page: 6776-6785   2015.6

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    DOI: 10.1021/jp512333h

  47. Toward Understanding Allosteric Activation of Thrombin: A Conjecture for Important Roles of Unbound Na+ Molecules around Thrombin Reviewed

    I.Kurisaki, M.Takayanagi, M.Nagaoka

    The Journal of Physical Chemistry B   Vol. 119 ( 9 ) page: 10874-10882   2015.3

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    DOI: 10.1021/jp510657n

  48. Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water Reviewed

    Y.Kitamura, N.Takenaka, Y.Koyano, M.Nagaoka

    Journal of Chemical Theory and Computation   Vol. 10 ( 8 ) page: 3369-3379   2014.8

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    DOI: 10.1021/ct500235a

  49. On Electrolyte-Dependent Formation of Solid Electrolyte Interphase Film in Lithium-Ion Batteries: Strong Sensitivity to Small Structural Difference of Electrolyte Molecules Reviewed

    N.Takenaka, Y.Suzuki, H.Sakai, M.Nagaoka

    The Journal of Physical Chemistry C   Vol. 118 ( 20 ) page: 10874-10882   2014.5

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    DOI: 10.1021/jp5018696

  50. Combined Mechanism of Conformational Selection and Induced Fit in U1A-RNA Molecular Recognition Reviewed

    I.Kurisaki, M.Takayanagi, M.Nagaoka

    Biochemistry   Vol. 53 ( 22 ) page: 3646-3657   2014.5

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    DOI: 10.1021/bi401708q

  51. Non-site-specific allosteric effect of oxygen on human hemoglobin under high oxygen partial pressure Reviewed

    M.Takayanagi, I.Kurisaki, M.Nagaoka

    Scientific Reports   Vol. 4 ( 4601 )   2014.4

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    DOI: 10.1038/srep04601

  52. A Hybrid MC/MD Reaction Method with Rare Event-Driving Mechanism: Atomistic Realization of 2-Chlorobutane Racemization Process in DMF Solution

    M.Nagaoka, Y.Suzuki, T.Okamoto, N.Takenaka

    Chemical Physics Letters   Vol. 583   page: 80-86   2013.9

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    DOI: http:///dx.doi.org/10.1016/j.cplett.2013.08.017

  53. Oxygen Entry through Multiple Pathways in T-state Human Hemoglobin

    M. Takayanagi, I. Kurisaki, M. Nagaoka

    The Journal of Physical Chemistry B   Vol. 117 ( 20 ) page: 6082-6091   2013.4

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    DOI: 10.1021/jp401459b

  54. A Minimal Implementation of the AMBER-PAICS Interface for Ab Initio FMO-QM/MM-MD Simulation Reviewed

    T. Okamoto, T. Ishikawa, Y. Koyano, N. Yamamoto, K. Kuwata, M. Nagaoka

    Bulletin of the Chemical Society of Japan   Vol. 86 ( 2 ) page: 210-222   2013.2

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    DOI: 10.1246/bcsj.20120216

  55. A Ferryl-Oxo Species is Produced from Fenton's Reagent via Two-Step Pathway: Minimum Free-Energy Path Analysis

    N. Yamamoto, N. Koga, M. Nagaoka

    The Journal of Physical Chemistry B   Vol. 116 ( 48 ) page: 14178-14182   2012.11

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  56. An Improvement in Quantum Mechanical Description of Solute-Solvent Interactions in Condensed Systems via the Number-Adaptive Multiscale Quantum Mechanical/Molecular Mechanical-Molecular Dynamics Method: Application to Zwitterionic Glycine in Aqueous Solution Reviewed

    N. Takenaka, Y. Kitamura, Y. Koyano, and M. Nagaoka

    The journal of Chmical Physics   Vol. 137 ( 2 ) page: 024501-024511   2012.7

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    DOI: 10.1063/1.4732307

  57. The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water Reviewed

    N.Takenaka, Y.Kitamura, Y.Koyano, M.Nagaoka

    Chemical Physics Letters   Vol. 524 ( 6 ) page: 56-61   2012.2

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    DOI: 10.1016/j.cplett.2011.12.053,

  58. Spatio-Temporal Characteristics of the Transfer Free Energy of Apomyoglobin into the Molecular Crowding Condition with Trimethylamine N-oxide: A Study with Three Types of the Kirkwood-Buff Integral. Reviewed

    I.Yu, K.Nakada, M.Nagaoka

    The Journal of Physical Chemistry B   Vol. 116 ( 13 ) page: 4080-4088   2012

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    DOI: 10.1021/jp300380p

  59. Toward a New Approach for Determination of Solute's Charge Distribution to Analyze Interatomic Electrostatic Interactions in QM/MM Simulations Reviewed

    K.Yamada, Y.Koyano, T.Okamoto, T.Asada, N.Koga, M.Nagaoka

    Journal of Computational Chemistry   Vol. 32 ( 14 ) page: 3082-3104   2011.11

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    DOI: 10.1002/jcc.21893

  60. On the Smoothing of Free Energy Landscape of Solute Molecules in Solution: A Demonstration of the Stability of Glycine Conformers via Ab Initio QM/MM Free Energy Calculation Reviewed

    Y.Kitamura, N.Takenaka, Y.Koyano, M.Nagaoka

    Chemical Physics Letters   Vol. 514 ( 4-6 ) page: 261-266   2011.10

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    DOI: 10.1016/j.cplett.2011.08.061

  61. A Minimal Implementation of the AMBER-GAUSSIAN Interface for Ab Initio QM/MM-MD Simulation Reviewed

    T.Okamoto, K.Yamada, Y.Koyano, T.Asada, N.Koga, M.Nagaoka

    Journal of computational Chemistry   Vol. 32 ( 5 ) page: 932-942   2011.4

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    DOI: 10.1002/jcc.21678

  62. Ab Initio Electron Correlated Studies on the Intracluster Reaction of NO+(H2O)n -> H3O+(H2O)n-2(HONO) (n=4 and 5) Reviewed

    T.Asada, M.Nagaoka, S.Koseki

    Physical Chemistry Chemical Physics   Vol. 13 ( 4 ) page: 1590-1596   2011.1

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    DOI: 10.1039/C0CP01077D

  63. Incipient Structural and Vibrational Relaxation Process of Photolyzed Carbonmonoxy Myoglobin:Statistical Analysis by Perturbation Ensemble Molecular Dynamics Method Reviewed

    M.Takayanagi, M.Nagaoka

    Theoretical Chemistry Accounts   Vol. 130 ( 4-6 ) page: 1115-1129   2011

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    DOI: 10.1007/s00214-011-0992-y

  64. Reaction Path Optimization and Vibrational Frequency Analysis via Ab Initio QM/MM Free Energy Gradient (FEG) Method: Application to Isomerization Process of Glycine in Aqueous Solution Reviewed

    N.Takenaka, Y.Kitamura, Y.Koyano, T.Asada, M.Nagaoka

    Theoretical Chemistry Accounts   Vol. 130 ( 2-3 ) page: 215-226   2011

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    DOI: 10.1007/s00214-011-0962-4

  65. An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method II: Primary Importance of Reproducing Electrostatic Interaction in the QM/MM Framework Reviewed

    N.Takenaka, Y.Koyano, Y.Nakagawa, M.Nagaoka

    Journal of Computational Chemistry   Vol. 31 ( 14 ) page: 2628-2641   2010.11

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    DOI: 10.1002/jcc.21558

  66. Unveiling Thermal Transitions of Polymers in Subnanometre Pores Reviewed

    T.Uemura, N.Yanai, S.Watanabe, H.Tanaka, R.Numaguchi, M.T. Miyahara, Y.Ohta, M.Nagaoka, S.Kitagawa

    Nature Communications   Vol. 1   page: 83   2010.10

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    DOI: 10.1038/ncomms1091

  67. Influence of Hydrostatic Pressure on Dynamics and Spatial Distribution of Protein Partial Molar Volume: Time-Resolved Surficial Kirkwood-Buff Approach Reviewed

    I.Yu, T.Tasaki, K.Nakada, M.Nagaoka

    The Journal of Physical Chemistry B   Vol. 114 ( 38 ) page: 12392-12397   2010.9

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    DOI: 10.1021/jp1043267

  68. Structural Dynamics of Clamshell Rotation during the Incipient Relaxation Process of Photodissociated Carbonmonoxy Myoglobin: Statistical Analysis by the Perturbation Ensemble Method Reviewed

    M. Takayanagi, C. Iwahashi, M. Nagaoka

    The Journal of Physical Chemistry B   Vol. 114 ( 38 ) page: 12340-12348   2010.9

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    DOI: 10.1021/jp9110635

  69. On the Importance of Lennard-Jones Parameter Calibration in QM/MM Framework: Reaction Path Tracing via Free Energy Gradient Method for Ammonia Ionization Process in Aqueous Solution Reviewed

    Y.Koyano, N.Takenaka, Y.Nakagawa, M.Nagaoka

    Bulletin of the Chemical Society of Japan   Vol. 83 ( 5 ) page: 486-494   2010.5

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    DOI: 10.1246/bcsj.20090296

  70. An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method: Importance of Description of Charge Distribution Reviewed

    N.Takenaka, Y.Koyano, Y.Nakagawa, M.Nagaoka

    Journal of Computational Chemistry   Vol. 31 ( 6 ) page: 1287-1296   2010.4

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    DOI: 10.1002/jcc.21416

  71. Microscopic Hydration Mechanism in the Ammonia Dissolution Process: Importance of the Solute QM Polarization Reviewed

    N.Takenaka, Y.Koyano, M.Nagaoka

      Vol. 485 ( 1-3 ) page: 119-123   2010.1

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    DOI: 10.1016/j.cplett.2009.12.056

  72. *Intrinsic Alteration in the Partial Molar Volume on the Protein Denaturation: Surficial Kirkwood-Buff Approach Reviewed

    I.Yu, M.Takayanagi, M.Nagaoka

    The Journal of Physical Chemistry B   Vol. 113 ( 11 ) page: 3543-3547   2009.2

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    DOI: 10.1021/jp808575k

  73. Surficial Kirkwood-Buff Approach on the Preferential Interaction of Urea and Ectoine Reviewed

    I.Yu, M.Nagaoka

    Proceedings of International Symposium on Frontiers of Computational Science 2008     page: 9-14   2008.11

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  74. Conformation and Molecular Dynamics of Single Polystyrene Chain Confined in Coordination Nanospace Reviewed

    T.Uemura, S.Horike, K.Kitagawa, M.Mizuno, K.Endo, S.Bracco, A.Comotti, P.Sozzani, M.Nagaoka, S.Kitagawa

    Journal of the American Chemical Society   Vol. 130 ( 21 ) page: 6781-6788   2008.5

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    DOI: 10.1021/ja800087s

  75. Theoretical Characterization of Coordination Space: Adsorption State and Behavior of Small Molecules in Nanochanneled Metal-Organic Frameworks via Electronic State Theory, Molecular Mechanical and Monte Carlo Simulation Reviewed

    M.Nagaoka, Y.Ohta, H.Hitomi

    Coordination Chemistry Reviews   Vol. 251 ( 21-24 ) page: 2522-2536   2007.11

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    DOI: doi:10.1016/j.ccr.2007.08.016

  76. Microscopic Understanding of Preferential Exclusion of Compatible Solute Ectoine: Direct Interaction and Hydration Alteration Reviewed

    I.Yu, Y.Jindo, M.Nagaoka

    The Journal of Physical Chemistry B   Vol. 111 ( 34 ) page: 10231-10238   2007.8

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    Ectoine, a zwitterionic compatible solute (CS), acts as an effective stabilizer of protein function. Using molecular dynamics simulation, solvent spatial distributions around both met-enkephalin (M-Enk) and chymotrypsin inhibitor 2 (CI2) were investigated at the molecular level in ectoine aqueous solution. An unexpected finding was that ectoine exhibits preferential binding, as an overall tendency, around both peptides. However, with the aid of the surficial Kirkwood-Buff parameter, it was clearly shown that the preferential exclusion of ectoine from the peptide surface was weaker in the smaller M-Enk than in the larger CI2. It is concluded that a denser and more structured hydration layer, such as that developed on the surface of CI2, is an important factor in the exclusion of ectoine.

    DOI: 10.1021/jp068367z

  77. Elongation of Water Residence Time at the Protein Interior in Aqueous Solution with Ectoine Reviewed

    I.Yu, M.Nagaoka

    Proceedings of International Symposium on Frontiers of Computational Science     page: 269-273   2007.3

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  78. Anisotropic Structural Relaxation and its Correlation with the Excess Energy Diffusion in the Incipient Process of Photo-Dissociated MbCO: High Resolution Analysis via Ensemble Perturbation Method Reviewed

    Masayoshi Takayanagi, Hiroto Okumura, and Masataka Nagaoka

    The Journal of Physical Chemistry B   Vol. 111 ( 4 ) page: 864-869   2007.1

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    The effectiveness of the ensemble perturbation method, in which many pairs of perturbed and unperturbed molecular dynamics simulations are executed for the ensemble average, has been demonstrated by calculating the subtle anisotropic structural change of carbonmonoxy myoglobin (MbCO) triggered by ligand photolysis. The results show that Mb largely expands in the direction perpendicular to the heme plane and slightly contracts in the horizontal one. This agrees well with the report in the transient grating experiment. In addition, it is suggested that the expansion contributes strongly to the fast energy-transfer process to the water solvent because it is undergone almost within several picoseconds. The mechanical work done on the solvent by the expansion within 1 ps was thermodynamically estimated to be 4.8 kcal/mol.

    DOI: 10.1021/jp066340+

  79. The Body-Centered Cubic Structure of Methyllithium Tetramer Crystal: Staggered Methyl Conformation by Electrostatic Stabilization via Intra-Tetramer Multipolarization Reviewed

    Y.Ohta, A.Demura, T.Okamoto, H.Hitomi, M.Nagaoka

    The Journal of Physical Chemistry B   Vol. 110 ( 25 ) page: 12640-12644   2006.6

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    The methyllithium tetramer (CH3Li)(4) structure in the bcc crystal has been theoretically optimized with the use of density functional theory calculations under the periodic boundary condition. The X-ray structure shows that the methyl-group conformation in tetramer in crystal takes the staggered form rather than the eclipsed form that is taken in the isolated tetramer, i.e., the crystal packing effect, and this has been reproduced for the first time. It is concluded that the staggered form is advantageous in crystal, as a whole, due to the larger electrostatic stabilization via the induced intratetramer multipolarization, although it should cause, simultaneously, smaller destabilization in intratetramer electronic energy.

  80. *Nanochannel-Promoted Polymerization of Substituted Acetylenes in Porous Coordination Polymers Reviewed

    T.Uemura, R.Kitaura, Y.Ohta, M.Nagaoka, S.Kitagawa

    Angewandte Chemie International Edition   Vol. 45 ( 25 ) page: 4112-4116   2006.5

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    DOI: 10.1002/anie.200600333

  81. Theoretical Study on the Stabilities of N-Terminal Partial Chains from Apo-Myoglobin Reviewed

    M.Takayanagi, I.Yu, M.Nagaoka

    Chemical Physics Letters   Vol. 421 ( 1-3 ) page: 300-304   2006.4

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    Molecular dynamics simulations of N-terminal peptides from apo-myoglobin with several lengths were executed to study their stability to testify the possibility of cotranslational folding. By analyzing 10 us MD simulations in water, we found that the secondary and tertiary structures of a short N-terminal peptide (36 residues) are unstable whereas those of longer N-terminal peptides (snore than 77 residues) are relatively stable. In addition, we confirmed that the structural changes are driven by the free energy. Our results suggest that a nascent apo-myoglobin chain starts to form a-helix structures after elongation of at least 77 amino acid residues. (c) 2006 Elsevier B.V. All rights reserved.

    DOI: 10.1016/j.cplett.2006.01.071

  82. Transition-state Characterization of Ammonia Ionization Process in Aqueous Solution via Free-Energy Gradient Method Reviewed

    M.Nagaoka, N.Nagae, Y.Koyano, Y.Oishi

    The Journal of Physiccal Chemistry A   Vol. 110 ( 13 ) page: 4555-4563   2006.4

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    For the ionization process of ammonia in aqueous Solution, the transition-state (TS) Structure was fully optimized for the first time oil the free-energy surface (FES) by applying the free-energy gradient (FEG) method combined with a hybrid quantum mechanical and molecular mechanical molecular dynamics (QM/MM-MD) method. In aqueous solution, the ionization process was found to proceed by way of a clear TS (R(N1-H5) = 1.512 angstrom), which does not exist in the gas phase. The free-energy (FE) of activation for ionization obtained was 14.7 kcal/mol, within the classical approximation, via the QM/MM-MD FEG method, and is found to be in good agreement with 9.57 kcal/mol estimated from the TS theory using the experimental value of the rate constant. Apart from the dynamic correction, it is indicated that the theoretical value would be improved to be 10.28 kcal/mol if the electronic-state calculation could be executed at the B3LYP/6-31G(d) level of theory.

    DOI: 10.1021/jp056115c

  83. Coarse-Grained Approach to Nonequilibrium Molecular Dynamics: Application to Relaxation process of Vibrationally Excited Hydrogen Fluoride in Aqueous Solution Reviewed

    T.Okamoto, M.Nagaoka

    Chemical Physics Letters   Vol. 407 ( 4-6 ) page: 444-449   2005.5

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    Using a coarse-grained approach, the energy relaxation dynamics in a vibrationally excited HF molecule in aqueous solution is investigated. The space-time-resolved power spectral distribution of water can be represented with 0.1 ps × 0.5 × 0.5 resolution. It was found that the relaxation consists of two processes: one that spectral intensities increase over the broad off-resonant frequency range, and the other that such hot water molecules return to equilibrium by propagating their excess energy to the surrounding. The approach is significant in the sense to visualize the relaxation pathway from not only time-resolved but also space-resolved perspective.

    DOI: 10.1016/j.cplett.2005.03.129

  84. Slowdown of Water Diffusion around Protein in Aqueous Solution with Ectoine Reviewed

    I.Yu, M.Nagaoka

    Chemical Physics Letters   Vol. 388 ( 4-6 ) page: 316-321   2004.4

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    Ectoine is one of the most common compatible Solutes found in halophilic bacteria, and has ail effect to introduce a tolerance to high salt concentration or high temperature. By analyzing l ns molecular dynamics Simulations at 370 K, we have shown that. in the ectoine aqueous Solution, the water diffusion slows down around a protein (chymotrypsin inhibitor 2 (C12)), keeping the protein hydration structure essentially Unchanged. It is concluded that the slowdown of water diffusion around the backbone amide protons must be one of the decisive factors in reducing the exchange rate of the backbone amide protons, whose reduction is experimentally believed closely related to the tolerance effect. (C) 2004 Elsevier B.V. All rights reserved.

    DOI: 10.1016/j.cplett.2004.02.104

  85. Ab Initio Study of Noncatalytic Beckmann Rearrangement and Hydrolysis of Cyclohexanone-Oxime in Subcritical and Supercritical Water Using the Polarizable Continuum Model Reviewed

    Y.Yamaguchi, N.Yasutake, M.Nagaoka

    Journal of Molecular Structer (Theochem)   Vol. 639 ( 1-3 ) page: 137-150   2003.11

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    Noncatalytic Beckmann rearrangement and hydrolysis mechanisms of cyclohexanone-oxime in subcritical and supercritical water (SCW) have been shown using the density functional theory at the B3LYP/6-31G(d,p) level of calculations. The solvent effects were estimated using the polarizable continuum model. It is found that the rate-determining steps are the H3O+-shift from nitrogen-protonated oxime to oxygen-protonated oxime for the Beckmann process and the H3O+-assisted hydrolysis from the H2O adduct of nitrogen protonated oxime to the hydroxylamine adduct of cyclohexanonium for the hydrolysis process. The temperature at which the reaction rates of the former and latter steps intersect each other is assumed to be responsible for the different experimental productions, epsilon-caprolactam in SCW and cyclohexanone in subcritical water. The activation energy of the hydrolysis shows a significant increasing characteristic with decreasing dielectric constant at the supercritical state, which is the origin of the advantage of yielding epsilon-caprolactam in SCW. The theoretical rate constant profile for the formation of epsilon-caprolactam in subcritical and supercritical states can qualitatively reproduce its experimental profile. (C) 2003 Elsevier B.V. All rights reserved.

    DOI: 10.1016/j.theochem.2003.08.064

  86. Hydrated Structure of Ammonia-Water Molecule Pair via the Free Energy Gradient Method: Realization of Zero Gradient and Force Balance on Free Energy Surfaces Reviewed

    Y.Nagae, Y.Oishi, N.Naruse, M.Nagaoka

    Jounal of Chemical Physics   Vol. 119 ( 15 ) page: 7972-7978   2003.10

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    The hydrated structure of ammonia molecule in aqueous solution was theoretically optimized as an ammonia-water molecule pair (H3N...H2O) by the free energy gradient (FEG) method [J. Chem. Phys. 113, 3516 (2000)]. The interaction between the pair and a solvent water molecule (TIP3P) [J. Chem. Phys. 79, 926 (1983)] was described by a hybrid quantum mechanical and molecular mechanical method combined with a semiempirical molecular orbital method at the PM3 level of theory. It is concluded that the present FEG method works quite well in spite of a simple steepest descent optimization scheme equipped with the adaptive displacement vector. The free energy stabilization was estimated -0.3 kcal/mol from the free energy for the same structure as that of the cluster in the gas phase. The optimized structure was found to be almost the same as that in the gas phase except for a longer OH bond length of the water molecule. However, its realization in aqueous solution is accomplished by virtue of the fulfillment of both "zero gradient" and "force balance" conditions. Finally, we discuss also the effect of microscopic "solvation entropy," compared with the result by the conductorlike screening model method. (C) 2003 American Institute of Physics.

    DOI: 10.1063/1.1610436

  87. Structure Optimization of Solute Molecules via Free Energy Gradient Method Reviewed

    M.Nagaoka

    Bulletin of the Korean Chemical Society   Vol. 24 ( 6 ) page: 805-808   2003.6

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    Fundamental ideas of the free energy gradient method are briefly reviewed with three applications: the stable structures of glycine and ammonia-water molecule pair in aqueous solution and the transition state (TS) structure of a Menshutkin reaction NH3 + CH3Cl --> CH3NH3+ + Cl- in aqueous solution, which is the first example of full TS optimization of all internal degrees of freedom.

  88. Kramers-Fokker-Planck Equation for Polyatomic Molecules Reviewed

    M.Nagaoka,T.Okamoto, Y.Maruyama

    Journal of Chemical Physics   Vol. 117 ( 12 ) page: 5594-5606   2002.6

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    Starting from the microscopic Hamiltonian of a whole solution system, we have derived a Kramers-Fokker-Planck (KFP) equation for polyatomic molecules by using Zubarev's techinique of nonequilibrium statistical distribution function. For the purpose, a set of normal coordinates of a solute molecule is defined at a stationary point on the free energy surface. In the normal coordinate representation, the expression of the KFP equation includes not only the deformation originating in the Coriolis coupling but also the friction tensor inducing a new type of coupling. For demonstration, two examples are examined. First, under the approximation of adiabatic elimination of fast variables, a one-dimensional KFP equation is derived from the above KFP equation, which corresponds to the equation that Kramers first derived intuitively for one-dimensional chemical reaction model in solution. Second, assuming a model system which describes simultaneously a couple of vibrational and rotational motions, a two-dimensional KFP equation is solved numerically to investigate the role of the friction tensor. It is found that the off-diagonal friction coupling reduces the diagonal friction influence. (C) 2002 American Institute of Physics.

    DOI: 10.1063/1.1502250

  89. Toward Quantum Chemodynamics in Condensed Phase via Stochastic Quantization Method Invited Reviewed

    M.Nagaoka, K.Suenobu

    Recent Advances in Quantum Monte Calro Methods II     page: 254-278   2002.4

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  90. Ab Initio Study of Proton Chemical Shift in Supercritical Methanol Using Gas-Phase Approximation Reviewed

    Y.Yamaguchi, N.Yasutake, M.Nagaoka

    The Journal of Physical Chemistry A   Vol. 106 ( 2 ) page: 404-410   2002.1

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    Chemical shifts of the OH proton in supercritical methanol referenced to the methyl proton of methanol monomer have been estimated theoretically using the ab initio molecular orbital (MO) method. The degree of dissociation from hydrogen-bonded methanol clusters to monomers calculated using the CCSD(T)/6-31+G(d)//MP2(frozen-core)/6-31+G(d) level of theory indicates that supercritical methanol is comprised of 89% monomer and 10% cyclic tetramer plus similar to1% dimer at the critical point (T-c = 512.6 K; P-c = 8.09 MPa). The predominant existence of the cyclic tetramers rather than the dimers in supercritical methanol is in contrast to previous theoretical results for supercritical water that indicate the composition of, except for 80% monomer, 20% dimer with little existence of a larger size of clusters at the critical point (T-c = 647.1 K; P-c = 22.06 MPa). It is also found that a significant fluctuation of the composition of methanol should be caused by a greater change in the degree of dissociation of the cyclic tetramer near the critical point. On the basis of the above supercritical methanol composition, the chemical shift of the OH proton is determined to be -2.00 ppm at the MP2(frozen-core)/6-31+G(d)//MP2(frozen-core)/6-31+G(d) level of theory, which excellently reproduces the recent NMR experimental results.

    DOI: 10.1021/jp012831c

  91. Ab Intio Study of Ammonia Adsorption States on an Ice Surface II: Theoretical Characterization of the Surface Bound State Reviewed

    N.T.Hashimoto, Y.Hara, M.Nagaoka

    Chemical Physics Letters   Vol. 350 ( 1-2 ) page: 141-146   2001.12

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    The normal mode analysis was executed for the ammonia-water cluster, (NH3)(3)(H2O)(9), i.e., a partial structure of the surface bound state via the density functional theory (DFT) calculation with the ammonia coverage of 0.33 ML on the (001) ice surface. In accordance with the recent infrared reflection absorption spectroscopy (IRAS) assignment, its characteristic vibrational bands were reproduced together with a new band prediction around 3248 cm(-1) originating from the N-H hydrogen bond vibration. The theoretical characterization reveals complementarily a clear evidence of the surface bound state that was experimentally found for the first time. (C) 2001 Elsevier Science B.V. All rights reserved.

    DOI: 10.1016/S0009-2614(01)01261-1

  92. Transition-State Optimization by the Free Energy Gradient Method : Application to Aqueous phase Menshutkin Reaction between Ammonia and Methyl Chloride

    H.Hirao, Y.Nagae, M.Nagaoka

    Chemical Physics Letters   Vol. 348 ( 3-4 ) page: 350-356   2001.11

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    yThe transition state (TS) for the Menshutkin reaction H3N + CH3Cl --> H3NCH3+ + Cl- in aqueous solution was located on the free energy surface (FES) by the free energy gradient (FEG) method, The solute-solvent system was described by a hybrid quantum mechanical and molecular mechanical (QM/MM) method. The reaction path in water was found to deviate largely from that in the gas phase. It was concluded that, in such a reaction including charge separation, TS structure optimization on an FES is inevitable for obtaining valid information about a TS in solution. (C) 2001 Published by Elsevier Science B.V.

    DOI: 10.1016/S0009-2614(01)01131-9

  93. Ab Intio Study of Ammonia Adsorption States on an Ice Surface I : Structures, Adsorption Energies and Linear Dependences on Coverage Rate Reviewed

    Y.Hara, N.T.Hashimoto, M.Nagaoka

    Chemical Physics Letters   Vol. 348 ( 1-2 ) page: 107-114   2001.11

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    DOI: 10.1016/S0009-2614(01)01051-X

  94. Theoretical Prediction of Proton Chemical Shift in Supercritical Water using Gas-Phase Approximation Reviewed

    Y.Yamaguchi, N.Yasutake, M.Nagaoka

    Chemical Physics Letters   Vol. 340 ( 1-2 ) page: 129-136   2001.5

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    DOI: 10.1016/S0009-2614(01)00347-5

  95. Ab Initio MO Study of the Structures of N2 NO, and CO Ab Initio MO Study of the Structures of N2 NO, and CO Molecules to the Pdn (n=1,2,5,25) Clusters as a Model of Pd(110) Surface

    T.Matsubara, T.Nagai, M.Nagaoka, T.Yamabe

    Journal of Physical Chemistry B   Vol. 105 ( 16 ) page: 3235-3244   2001.4

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    The structures of N-2, NO, and CO molecules coordinated to the Pd-n (n = 1, 2, 5, 25) clusters as a model of Pd(110) surface were investigated by means of ab initio MO methods. All three molecules, N-2, NO, and CO, coordinate to the one Pd atom by the end-on mode, where the tilted end-on structure is more favorable for NO due to the additional electron in the pi* orbital. On the contrary, in the Pd-2 system, N-2 coordinates to the bridge site of Pd-2 cluster preferably by the side-on mode as reported previously (Blomberg et al. Chem. Phys. Lett. 1991, 179, 524-530), although NO and CO prefer the end-on structure. On the other hand, on the hollow site of the Pd-5 cluster which is the (1 x 1) surface unit of Pd(110) with one Pd atom in the second layer, the tilted structures with an unconventional coordination mode with the interaction of the admolecule with the Pd atoms in both first and second layers were found for all three molecules. With the further extension of the cluster model from the Pd-5 cluster to the Pd-25 of the (3 x 3) surface unit of Pd(110) including Pd atoms up to the third layer, it was suggested that the nonpolar N-2 and polar CO molecules favorably coordinate to the top and the short-bridge sites, respectively, by the end-on mode in agreement with the experimental finding. Those coordination structures and site preferences are discussed in terms of the electron donation and back-donation between the Pd atoms and N-2, NO, and CO molecules.

    DOI: 10.1021/jp0038613

  96. On Vibrational Cooling upon Photodissociation of Carbonmonoxymyoglobin and its Microscopic Mechanism from the Viewpoint of Vibrational Modes of Heme Reviewed

    I.Okazaki, Y.Hara, M.Nagaoka

    Chemical Physics Letters   Vol. 337 ( 1-3 ) page: 151-157   2001.3

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    We report some results via molecular dynamics simulations for the photodissociation process of carbonmonoxy-myoglobin in vacuo. The vibrational temperature of heme shows a biphasic decay (time constants, 0.84 ps (66%) and 18.7 ps (34%), are in good agreement with the experimental ones). The vibrational frequencies of the active center were obtained by lime-resolved Fourier transform of velocity autocorrelation functions. Then, the vibrational modes of propionate groups of heme would couple with those of a water molecule. Since these groups are exposed to the water solvent, they should play an important role for the channel of fast energy transfer from the heme protein to the solvents. (C) 2001 Elsevier Science B.V. All rights reserved.

    DOI: 10.1016/S0009-2614(01)00156-7

  97. Internal Temperature Concept for Fast Transient Dynamics of Chemical Species in Solution Reviewed

    M.Nagaoka, T.Okamoto,Y.Maruyama,

    International Journal of Quantum Chemistry   Vol. 80 ( 2 ) page: 117-124   2000.10

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    Taking into consideration the recent experimental development for the fast-transient dynamics of chemical species in solution, the feasibility to introduce the notion of internal molecular temperature is discussed examining comparatively several traditional temperature definitions. Then,the kinetic temperature and heat flux, which are often used in the nonequilibrium molecular dynamics (NEMD) simulation in bulk systems, are extended, for the first time, to define the internal spatially "local" (ISL) kinetic temperature and heat flux for chemically reacting species in condensed phase under the ISL equilibrium assumption. The notion, internal-spatial locality (ISL) thus introduced, is an abstract locality in the internal molecular space. For a model chemically reacting system in condensed phase, expressed by a double-well potential function coupled weakly with the external bath, these time-dependent reactive flows are calculated and analyzed via the instantaneous probability density distribution obtained by solving the Fokker-Planck (PP) equation. Further, the "intrinsic" :molecular temperature (IMT) is defined as a coordinate-integrated quantity of the ISL kinetic temperature and was found to show a maximum at 620 K around 100 time units. Finally, the validity of local equilibrium assumption (LEA) is examined by comparing the heat flux obtained under LEA to that without LEA. It is also shown that, if one could assume internal spatially LEA, the kinetic definition of heat flux should reasonably coincide with the expression under LEA. It is concluded that both concepts of the ISL temperature and IMT should propose a reasonable basis for understanding such a nonequilibrium and nonstationary state as the fast-transient dynamics of chemical species in solution.

    DOI: 10.1002/1097-461X

  98. *Structure Optimization via Free Energy Grandient Method: Application to Glycine Zwitterion in Aqueous Solution Reviewed

    N.Okuyama-Yoshida, K.Kataoka, M.Nagaoka, T.Yamabe,

    Jounal of Chemical Physics   Vol. 113 ( 9 ) page: 3519-3524   2000.9

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    The free energy gradient method was applied to the multidimensional geometry optimization of glycine zwitterion (ZW) in aqueous solution in order not only to demonstrate its applicability, but also to examine its efficiency. The method utilizes force on the free energy surface that can be directly calculated by the molecular dynamics method and the free energy perturbation theory. Then, the most stable ZW structure in aqueous solution was obtained within the tolerance assumed, and it was found that the free energy (FE) and enthalpy changes of stabilization from the initial geometry optimized in the gas phase are -0.9 and -3.5 kcal/mol, respectively, and the amino and carboxyl groups are spatially separated by each other due to their solvating with water molecules. Comparing the contributions of enthalpy and entropy to FE, the former is attributed to the main origin of FE stabilization during the optimization procedure, and it was found that solvation entropy prevents water molecules from solvating the ZW more strongly. (C) 2000 American Institute of Physics. [S0021-9606(00)51733-4].

    DOI: 10.1063/1.1287785

  99. Internal Heat Flux and Entropy Production Rate for Chemically Reacting System in Solution Reviewed

    M.Nagaoka

    Progress of theoretical physics supplement   Vol. 138   page: 588-589   2000

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    DOI: 10.1143/PTPS.138.588

  100. Slippage of Initial Conditions for the Redfield Master Equation Reviewed

    P.Gaspard,M.Nagaoka

    Journal of Chemical Physics   Vol. 111 ( 13 ) page: 5668-5675   1999.10

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    For a slow open quantum subsystem weakly coupled to a fast thermal bath, we derive the general form of the slippage to be applied to the initial conditions of the Redfield master equation. This slippage is given by a superoperator which describes the non-Markovian dynamics of the subsystem during the short-time relaxation of the thermal bath. We verify in an example that the Redfield equation preserves positivity after the slippage superoperator has been applied to the initial density matrix of the subsystem. For delta-correlated baths, the Redfield master equation reduces to the Lindblad master equation and the slippage of initial conditions vanishes consistently. (C) 1999 American Institute of Physics. [S0021-9606(99)50137-2].

    DOI: 10.1063/1.479867

  101. Non-Markovian Stochastic Schodinger Equation Reviewed

    P.Gaspard,M.Nagaoka

    Journal of Chemical Physics   Vol. 111 ( 13 ) page: 5676-5690   1999.10

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    We report a study of a stochastic Schrodinger equation corresponding to the Redfield master equation with slipped initial conditions, which describes the dynamics of a slow subsystem weakly coupled to a fast thermal bath. Using the projection-operator method of Feshbach, we derive a non-Markovian stochastic Schrodinger equation of the generalized Langevin type, which simulates the time evolution of the quantum wave functions of the subsystem driven by the fluctuating bath. For delta-correlated baths, the non-Markovian stochastic Schrodinger equation reduces to the previously derived Markovian one. Numerical methods are proposed to simulate the time evolution under our non-Markovian stochastic Schrodinger equation. These methods are illustrated with the spin-boson model. (C) 1999 American Institute of Physics. [S0021-9606(99)50237-7].

    DOI: 10.1063/1.479868

  102. Characteristics of Numerical Realization via Stochastic Partial Differential Equation: An Application to Density Matrix Calculation Reviewed

    Y.Saito,M.Nagaoka

    International Journal of Quantum Chemistry   Vol. 74 ( 6 ) page: 653-660   1999.9

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    For calculating the transition amplitude, especially the density matrix, important for the quantum-mechanical chemical reaction dynamics, the stochastic path-integral method (SPIM) was developed and then realized by solving the stochastic partial differential equation in use of a corresponding set of difference equations (Nagaoka, M. Int J Quantum Chem Quantum Chem Symp 1996, 30, 91). Three kinds of numerical schemes, that is, the Euler-Maruyama, the Heun, and the Explicit 1.5 schemes, whose strong orders of convergence are 0.5, 1.0, and 1.5, respectively, are examined by analyzing the averaged coordinate, the averaged coordinate correlation function, and the density matrix. Comparing the latter with the analytical result obtained for a typical quantum harmonic system at temperature 100 K, it was curiously found that the Heun scheme brings about a rather worse transition amplitude than do the other two schemes in spite of its strong order of convergence 1.0. In conclusion, it is conjectured that there should be some unknown profound properties that characterizes the numerical schemes for the stochastic partial differential equations. (C) 1999 John Wiley & Sons, Inc.

    DOI: 10.1002/(SICI)1097-461X

  103. Product Energy Distribution of Molecular Hydrogen Formed on Icy Mantles of Interstellar Dust Reviewed

    J.Takahashi,K.Masuda, M.Nagaoka

    Astro Physical Journal   Vol. 520 ( 2 ) page: 724-731   1999.8

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    The formation pumping mechanism of H-2 molecules formed on icy mantles of interstellar dust was investigated theoretically based on a classical molecular dynamics (MD) computational simulation. The slab-shaped amorphous water ice was prepared at 10 and 70 K, as a realistic model surface for icy mantles of dust, and the formation process of molecular hydrogen, H + H --> H-2, was simulated on the ice surface at 10 and 70 K, where two MD procedures were employed. Method A: H2O molecules were treated as rigid (hard ice model). Method B: intramolecular vibrational modes of H2O were taken into; account (soft ice model). A numerical energy analysis was performed, and the product energy distribution was obtained for H-2. It has become clear that H-2 molecules formed on the amorphous wafer ice are in highly excited states not only vibrationally, but also rotationally and translationally. The vibrational energy levels with large populations are, respectively, nu = 6-10 and 6-10 for 10 and 70 K hard ice systems and nu = 6-9 and 5-9 for 10 and 70 K soft ice systems. The average vibrational energies correspond to nu = 8-9 and nu = 7-8 for the hard ice and the soft ice, respectively. The evaluated rotational and translational temperatures were 5500-6000 and 4000-5000 K, respectively, for the hard ice, whereas they were 6500-8000 and 5500-6500 K, respectively, for the soft ice. The largest portion of the H-2 formation energy resided in the vibrational energy of H-2 (70%-79%), and the second and third largest portions were the rotational (10%-15%) and translational energies (7%-12%), respectively. The energy absorbed by the ice was evaluated to be only about 4-5 kcal mol(-1) (3%-5% of the H-2 formation energy, 109.5 kcal mol(-1)). The present results suggest that the H-2 vibrational emission might be detectable in regions without a source of UV pumping or dynamical excitation.

    DOI: 10.1086/307461

  104. The Formation Mechanism of Molecular Hydrogen on Icy Mantles of Interstellar Dust Reviewed

    J.Takahashi, K.Masuda, M.Nagaoka

    Monthly Notices Of The Royal Astronomical Society   Vol. 306 ( 1 ) page: 20-30   1999.6

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    The fundamental processes of H-2 formation via H + H --> H-2 On the surfaces of icy mantles of interstellar dust have been investigated consistently within a single model based on a classical molecular dynamics (MD) computational simulation, As a model surface for icy mantles of dust grains, an amorphous water ice slab was generated at 10 and 70 K under periodic boundary conditions. The first and second incident PI atoms were then 'thrown' on to the model surface. Two MD procedures were employed: (i) the H2O molecules were treated as rigid (hard ice model); (ii) the intramolecular vibrational modes of H2O were included (soft ice model). The amorphous water ice slabs produced by our MD simulations are found to be good models for the surfaces of icy mantles of dust grains. For the various fundamental processes of H-2 formation on the dust surface, the following results emerge. (1) For the sticking of an H atom on to the surface, a sticking probability that depends on the temperature of the incident H atom is obtained, (2) For the diffusion of an H atom on the surface, it is found that the first incident H atom diffuses via the thermal hopping mechanism at the first stage, and then it is always trapped in one of the stable sites on the amorphous ice. The migration length and time have been calculated for the mobility of the incident H atom before it is trapped. The timescales of thermal diffusion and desorption of H atoms after trapping have also been estimated. (3) For the reaction of two H atoms on the surface, the following three reaction patterns are observed: (i) H-2 is produced via the Langmuir-Hinshelwood mechanism; (ii) H-2 is produced via the Eley-Rideal mechanism; (iii) the almost elastic collision of two H atoms occurs without H-2 being formed. The effective reactive cross-section is estimated at about 40 Angstrom(2). The reaction probabilities are found to be near unity. (4) For the ejection of H-2 from the ice surface, the product H-2 is subsequently eject

    DOI: 10.1046/j.1365-8711.1999.02480.x

  105. Kinetic Lattice Model for Long-Time Chemical Phenomena: Crystallization Dynamics of Optical Isomers in Solution Reviewed

    M.Nagaoka, K.Suenobu, T.Yamabe

    AIP Conference Proceedings (Slow Dynamics in Complex Systems)   Vol. 469   page: 297-298   1999.4

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    DOI: 10.1063/1.58465

  106. The Faster Conversion of Ethene Thiol than Vinyl Alcohol in Tautomerization Reactions in Aqueous Solution --- Theoretical Prediction --- Reviewed

    K.Suenobu, M.Nagaoka, T.Yamabe

    Journal of Molecular Structure (THEOCHEM)   Vol. 461-462 ( - ) page: 581-588   1999.4

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    Ethene thiol (ET)-thioacetaldehyde (TA) tautomerization was investigated via ab initio molecular orbital (MO) calculations. The G2, G2(MP2), and G1 methods were used to calculate the energy difference for the two tautomers and their conversion energy barrier both in the gas phase and in a cluster including an ET and a single water molecule. The results were compared with those of the similar conversion process for vinyl alcohol (VA)-acetaldehyde (AA) tautomerization. In the gas phase, ET was found to be 2.6 kcal/mol less stable in energy than TA at the G2 level. It is comparatively shown that ET is not so unstable as VA, compared with the corresponding keto-form. On the contrary, the conversion energy barrier between the two tautomers for the ET-TA system (55.2 kcal/mol) was as high as that for the VA-AA system (56.4 kcal/mol). On the other hand, for one water-mediated cluster system, the tendency in relative stability of the two systems is not so different, while the conversion energy barrier of ET to TA (35.1 kcal/mol) was slightly higher than that for the VA-AA system (31.5 kcal/mol). However, the self-consistent reaction field (SCRF) calculations with the isodensity polarizable continuum model (ICPM) method have shown that the barrier for the ET-TA system (25.0 kcal/mol) becomes lower than that for the VA-AA system (33.2 kcal/mol). This is clearly understood by the fact that the dipole moment at the TS for the ET-TA system is 4.6 D and is larger than twice that for the VA-AA system (2.2 D). In conclusion, it is suggested theoretically that the conversion of ET to TA should be faster than that of VA to AA in an aqueous environment. (C) 1999 Elsevier Science B.V. All rights reserved.

    DOI: 10.1016/S0166-1280(98)00474-6

  107. Inertia Ratchets:A Numerical Study Versus Theory Reviewed

    B.Lindner, L..Schimansky-Geier, P.Reimann, P.Hanggi,M.Nagaoka

    Physical Review E   Vol. 59 ( 2 ) page: 1417-1424   1999.2

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    The colored (Ornstein-Uhlenbeck) noise-driven nonequilibrium dynamics of massive damped Brownian particles in a periodic but asymmetric potential (ratchet) is investigated. Our special focus is on the influence of inertia in the particle dynamics for the noise induced, directed current. By means of two approximation schemes (a unified colored noise approximation and a path-integral approach) and by numerical matrix-continued-fraction evaluations of the inherent, three-dimensional Fokker-Planck dynamics as well as by direct simulations of the stochastic differential equations we examine the dynamics at various inertial strengths. For the case of a large mass we find current reversal with respect to both a variation of the mass and of the noise-correlation time. Possibilities for efficient mass-sensitive scenarios for separation of particles are discussed.

    DOI: 10.1103/PhysRevE.59.1417

  108. Kinetic Lattice Model for Long-Time Chemical Phenomena: Introduction of Time-Scale into Monte Carlo Simulation Reviewed

    M.Nagaoka,K.Suenobu, T.Yamabe

    Molecular Simulation   Vol. 21 ( 5-6 ) page: 343-355   1999

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    The kinetic lattice model (KLM) has been proposed, as a model of the slow dynamics in chemical systems, where the molecular diffusion can be treated and the time notion can be introduced within the Monte Carlo (MC) simulation scheme by combining Stokes-Einstein relation and Einstein's formula for the diffusion coefficient D of the solute molecule. Then, its mean square displacement calculated via MC simulations, brings about directly a time-scale per 1 MC step. For a model chemical system consisting of a spherical molecule with a radius of 10 Angstrom in such a solvent with the coefficient of viscosity eta of toluene, 1 MC step was found to correspond to the order of 100 ps for both 2-dimensional and 3-dimensional KLM. At the same time, the temperature dependence and the dimensionality were discussed within the present KLM. It was established that the KLM should be a plausible and unique tool to understand the long-time chemical phenomena which have been, for a long time, difficult problems that can not be dealt by any direct microscopic methods.

    DOI: 10.1080/08927029908022073

  109. *Transition-State Optimization on Free Energy Surfaces: Toward Solution Chemical Reaction Ergodography Reviewed

    N.Okuyama-Yoshida, M.Nagaoka,T.Yamabe

    International Journal of Quantum Chemistry   Vol. 70 ( 1 ) page: 95-103   1998.10

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    To obtain a transition state (TS) in solution chemical reaction, a new TS optimization method has been proposed on a multidimensional free energy surface (FES). Analogous to the method for the Born-Oppenheimer potential energy surface using ab initio molecular orbital calculation, the present method utilizes force and Hessian on the FES, which can be calculated by molecular dynamics method and the free energy perturbation theory. Furthermore, on the basis of the method, we have proposed the definition of the intrinsic reaction coordinate (IRC) on the FES. According to not only the estimation of the computational demand but also the comparison of the numerical accuracy, we conclude that our method should be more efficient than such other methods that utilize only the free energy. Finally it is discussed that the TS optimization and the IRC on the FES should become very important tools to develop a new research field called the solution chemical reaction ergodography. (C) 1998 John Wiley & Sons, Inc.

    DOI: DOI: 10.1002/(SICI)1097-461X

  110. Quantum Mechanical Treatment for the Diffusion Process of a Hydrogen Atom on the Amorphous Water Ice Surface Reviewed

    J.Takahashi,M.Nagaoka, K.Masuda

    International Journal of Quantum Chemistry   Vol. 70 ( 2 ) page: 379-385   1998.10

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    The diffusion process of a hydrogen atom on the amorphous water ice surface was investigated under very low temperature conditions (10 and 70 K) using both classical and quantum approaches. The model amorphous water ice slab was prepared by the classical molecular dynamics (MD) simulation under the two-dimensional periodic boundary condition with 1000 water molecules in a unit cell. For a H atom thrown onto the surface of the amorphous ice, the sticking and diffusion processes were studied. In the sticking case, the incident H atom initially diffused for 1-3 ps and then became trapped in one of the stable sites on the amorphous ice surface. To estimate the quantum mechanical diffusion constant, a new formalism was developed using the differential diffusion constant. A rate calculation for a H atom diffusing from one trapped site to another on the amorphous water ice was performed. The numerical value was compared with the hopping rate constant for the classical thermal diffusion, and a large quantum effect was found. (C) 1998 John Wiley & Sons, Inc.

    DOI: 10.1002/(SICI)1097-461X

  111. Origin of the Transition State on the Free Energy Surface: Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution

    M.Nagaoka, N.Okuyama-Yoshida, T.Yamabe

    Yhe Jounal of Physical Chemistry A   Vol. 102 ( 42 ) page: 8202-8208   1998.10

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    Not only to elucidate the origin of the reaction barrier in liquid phase, i.e., the free energy of activation, but also to locate the proper transition state (TS) for a chemical reaction, the molecular dynamics method and the free energy perturbation theory have been applied to the intramolecular proton transfer reaction of glycine in aqueous solution, i.e., the zwitterion (ZW), to the neutral form (NF). The potential energy surface varies drastically as its environment changes from gas phase to aqueous solution, and experimentally, the existence of an entropy barrier is also suggested due to the solvent molecules. In this study, it is reported that the TS on the free energy surface (FES) corresponds approximately to the geometry at s approximate to 0.66 amu(1/2) bohr, where s denotes the intrinsic reaction coordinate (IRC) for the gas-phase reaction, and therefore, the TS geometry is completely different from that for the gas phase. The free energy difference between ZW and NF is 8.46 +/- 1.45 kcal/mol, and then the free energy of activation of ZW is 16.85 +/- 1.36 kcal/mol at the temperature 300 K, both of which are in very good agreement with the experimental values. Further, the entropy contribution to the free energy change increases almost monotonously along the IRC, while the enthalpy contribution has a maximum at s approximate to 0.6 amu(1/2) bohr, being understood as the origin of the free energy of activation. By the interaction energy distribution and the radial distribution functions, it is shown that solvent water molecules interact with ZW more strongly than both TS and NF, especially at both the positive amino and negative carboxyl groups. Therefore, from a microscopic point of view, the reaction barrier in aqueous solution is clearly explained by the fact that as the forward reaction (ZW --> NF) proceeds, the Coulomb interaction between the charged groups of ZW and solvent water molecules becomes weaker while the intramolecular potential energy is st

    DOI: 10.1021/jp982534g

  112. Ab Initio Molecular Orbital Study on Molecular and Hydration Structures of Ectoine Reviewed

    K.Suenobu,M.Nagaoka, T.Yamabe,S.Nagata

    The Journal of Physical Chemistry A   Vol. 102 ( 38 ) page: 7505-7511   1998.9

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    The molecular and hydration structures of ectoine (2-methyl-4-carboxy-3,4,5,6-tetrahydropyrimidine), which is one of the most important compatible solutes in halophilic and halotolerant microorganisms, were investigated for the first time via ab initio molecular orbital (MO) calculations. The electronic structure of ectoine was assumed to be a zwitterionic form, and possible stable molecular structures in the gas phase were searched by geometry optimizations. Two stable structures were obtained at the MP2/6-31G* level, and their stability were almost the same. One has the geometry in which the COO group is in axial position and the other in equatorial position. The transition state (TS) of proton transfer between the zwitterionic ectoine where the COO group is in equatorial position and neutral ectoine was obtained at the MP2/6-31G* level. However, the energy barrier of the proton transfer was sensitive to the basis sets used and disappeared at the MP2/6-31G**//MP2/6-31G* level, indicating that the zwitterionic ectoine should not be a stable structure in the gas phase. In addition, the SCRF treatments at the MP2/6-31G* level showed that, in aqueous solution, the energy barrier is sensitive to the cavity radii. The ectoine-water I:1 complexes were also calculated, and 10 stable structures were found. In the most stable complex, ectoine is hydrogen bonding to one water molecule both at the oxygen atom of the COO group and at the hydrogen atom of the NH group. The calculation of the ectoine-water 1:4 complex showed that four types of hydration occur simultaneously. However, the hydrogen-bonding pattern found in the four types of hydration showed that more than four water molecules could solvate to ectoine.

    DOI: 10.1021/jp9812942

  113. Lithium Diffusion in LixCoO2 Electrode Materials Reviewed

    G.Nuspl, M.Nagaoka, K.Yoshizawa, F.Mohri, T.Yamabe,

    Bulletin of the Chemical Society of Japan   Vol. 71 ( 9 ) page: 2259-2265   1998.9

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    The minimum energy migration path and the minimum barrier height of lithium diffusion are discussed for the layer compound LixCoO2. The Universal Force Field (UFF) is adapted for use in solid state compounds. Molecular dynamics simulations with additional impulse dynamics method, performed at a microcanonical ensemble, point out that the lithium migration between the Co-O octahedron layers takes place by ion hopping from one octahedral to another octahedral site via an interstitial tetrahedral site. The barrier height of lithium migration is estimated to be 28.7 kJ mol(-1) (0.30 eV) for an original layer distance of 2.54 Angstrom; a potential energy profile is developed from molecular mechanics calculations. The observation that the repulsive van der Waals interaction between Li+ and neighboring O2- ions is the most important contribution to the barrier height is consistent with the fact that the activation energy of lithium diffusion is very sensitive to the layer distance, within the experimentally observed values.

  114. Potential Energy Function for Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution Reviewed

    N.Okuyama-Yoshida, M.Nagaoka, T.Yamabe

    The Journal of Physical Chemistry A   Vol. 102 ( 1 ) page: 285-292   1998.1

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    An analytical potential function of the glycine-water system, which can describe not only a reactive potential energy surface but also the interaction energy with water, has been proposed, by the empirical valence bond method with the exchange matrix element improved by Chang and Miller to reproduce an ab initio molecular orbital (MO) surface with high accuracy. The fitted potential function can reproduce satisfactorily the Born-Oppenheimer adiabatic surface obtained by ab initio MO calculations. Further, by molecular dynamics (MD) simulation and the free energy perturbation theory, we have presented the average of the interaction energy of glycine with water and the flee energy profile of its intramolecular proton transfer reaction along the intrinsic reaction coordinate. It has been found that the zwitterionic form of glycine is much more stable than the neutral form, which is consistent with the result of Clementi et al. We obtained the free energy change of the reaction and that of activation to be 8.46 and 16.85, kcal/mol, respectively, which are in good agreement with the experimental values. We conclude that our potential function can work very well for the MD simulations of the chemical reaction.

    DOI: 10.1021/jp973102t

  115. Statistical-Mechanical Understanding of Chemical-Reaction Mechanism in Solution: Energy Fluctuation and Heat Capacities for Isomerization of Formamidine in Aqueous Solution Reviewed

    M.Nagaoka,Y.Okuno, T.Yamabe

    International Journal of Quantum Chemistry   Vol. 70 ( 1 ) page: 133-145   1998

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    DOI: 10.1002/(SICI)1097-461X

  116. On the Hydronium ion Catalyzed Mechanism in Vinyl Alcohol-Acetaldehyde Isomerization: Ab Initio Molecular Orbital Theory and Monte Carlo Simulation

    M.Nagaoka,K.Suenobu, T.Yamabe

    Journal of The American Chemical Society   Vol. 119 ( 34 ) page: 8023-8030   1997.8

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    DOI: 10.1021/ja963994v

  117. A Dividing Surface Free from a Barrier Recrossing Motion in Many-Body Systems Reviewed

    T.Komatsuzaki, M.Nagaoka

    Chemical Physics Letters   Vol. 265 ( 1-2 ) page: 91-98   1997.1

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    DOI: 10.1016/S0009-2614(96)01414-5

  118. Experimental and Theoretical Studies on the Isomerization of Allyl Thiocyanate to Allyl Isothiocyanate Reviewed

    M.Kotani,Y.Shigetomi, M.Imada,M.Oki,M.Nagaoka

    Jounral of Heteroatom Chemistry   Vol. 8 ( 1 ) page: 35-43   1997

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    DOI: 10.1002/(SICI)1098-1071

  119. Study on "Regurality" of Barrier Recrossing Motion Reviewed

    T.Komatsuzaki, M.Nagaoka

    The Journal of Chemical Physics   Vol. 105 ( 24 ) page: 10838-10848   1996.12

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    DOI: 10.1063/1.472892

  120. Stochastic Path-Integral Method for Chemical Reaction Dynamics: Application to the Full 3D H3 System Invited Reviewed

    M.Nagaoka

    International Journal of Quantum Chemistry   Vol. 60 ( 7 ) page: 1303-1310   1996.12

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    DOI: 10.1002/(SICI)1097-461X

  121. On the Equivalence Between the Microscopic Frictional Theory and Transition-State Theory Reviewed

    M.Nagaoka, N.Yoshida,T.Yamabe,

    International Journal of Quantum Chemistry   Vol. 60 ( 1 ) page: 287-295   1996.10

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    DOI: 10.1002/(SICI)1097-461X

  122. A Microscopic Frictional Theory for Reactions in Condensed Phases: Influence of Nonlinear Couplings Reviewed

    M.Nagaoka, N.Yoshida,T.Yamabe,

    The Journal of Chemical Physics,   Vol. 105 ( 13 ) page: 5431-5445   1996.10

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    DOI: doi:10.1063/1.472384

  123. Deviation of the TST Rate Constant through the Nonlinear Couplings Reviewed

    M.Nagaoka N.Yoshida, T.Yamabe

    Journal of Molecular Liquids   Vol. 65/66 ( 65/66 ) page: 289-292   1995.11

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    DOI: 10.1016/S0167-6881(06)80792-5

  124. A Microscopic Theory for Solution Chemical Reactions : Introduction of Reactant and Medium Structures into Generalized Langevin Equation Formalism Reviewed

    M.Nagaoka, Y.Okuno, N.Yoshida, T.Yamabe

    International Journal of Quantum Chemistry   Vol. 51 ( 6 ) page: 519-527   1994.9

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    DOI: 10.1002/qua.560510617

  125. Extended Transition State Theory and Constant Energy Chemical Reaction Molecular Dynamics Method for Liquid Phase Chemical Reactions

    M.Nagaoka, Y.Okuno, T.Yamabe

    Journal of Chemical Physics   Vol. 97 ( 11 ) page: 8143-8155   1992.12

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    DOI: doi:10.1063/1.463436

  126. Dynamic Transition State in the Constant Energy Scheme CRMD Simulation and the Relative Velocity Correlation Function Reviewed

    M.Nagaoka, Y.Okuno, T.Yamabe

    Chemical Physics Letters   Vol. 196 ( 1-2 ) page: 197-202   1992.8

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    DOI: 10.1016/0009-2614(92)85953-8

  127. Ab Initio Calculations and the Chemical Reaction Molecular Dynamics Simulation Reviewed

    M.Nagaoka, Y.Okuno, T.Yamabe, K.Fukui

    Canadian Journal of Chemistry   Vol. 70 ( 2 ) page: 377-387   1992.7

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    DOI: 10.1139/v92-054

  128. A Heuristic Potential Function for Intramolecular and Intrasupermolecular Chemical Reactions : Proton Transfer Reaction in Formamidine-Water System Reviewed

    M.Nagaoka, Y.Okuno, T.Yamabe, K.Fukui

    International Journal of Quantum Chemistry   Vol. 42 ( 4 ) page: 889-905   1992.5

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    DOI: 10.1002/qua.560420425

  129. The Chemical Reaction Molecular Dynamics Method and the Dynamic Transition State : Proton Transfer Reaction in Formamidine and Water Solvent System

    M.Nagaoka, Y.Okuno, T.Yamabe

    Journal of the American Chemical Society   Vol. 113 ( 3 ) page: 769-778   1991.1

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    DOI: 10.1021/ja00003a007

  130. Theory of "Dynamic" Hydrogen Bonding : Vibronic Effect in Proton Dynamics Reviewed

    A.Tachibana, T.Inoue, M.Nagaoka, T.Yamabe

    Journal of Physical Chemistry   Vol. 93 ( 1 ) page: 220-225   1989.1

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  131. Analytic Expressions for 〈n'l|(r-ree)s|nl〉(s=1,2)and Method of Computation for 〈n'l|(r-re)s|nl〉 in Rotating Morse Oscillator Reviewed

    M.Nagaoka, T.Yamabe

    Physical Review A   Vol. 38 ( 10 ) page: 5408-5411   1988.11

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  132. Molecular Orbitals for Cations in (TMTSF)2ClO4 Reviewed

    N.Kinoshita, H.Teramae, M.Nagaoka, A.Tachibana, T.Yamabe

    Synthetic Metals   Vol. 19 ( 1-3 ) page: 317-320   1987.3

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  133. Dynamic Perturbation Theory of Energy Transfer in Nonrigid Molecular Systems : Vibrational Predissociation of I2He van der Waals Molecule Reviewed

    A.Tachibana, M.Nagaoka, T.Yamabe

    International Journal of Quantum Chemistry   Vol. 29 ( 5 ) page: 1457-1462   1986.5

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  134. Dynamic Perturbation Theory of Vibrational Energy Transfer in a Nonrigid Molecular System Reviewed

    A.Tachibana, M.Nagaoka, T.Yamabe

    Journal of Chemical Physics   Vol. 84 ( 4 ) page: 2247-2253   1986.2

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  135. Electron Localization in a Finite One-Dimensional Chain Reviewed

    K.Tanaka, M.Nagaoka, T.Yamabe

    International Journal of Quantum Chemistry   Vol. 23 ( 3 ) page: 1101-1109   1983

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  136. Brnding Energy of the Impurify Level in the Ga1-x Alx As-GaAs-Ga1-y AlyAs Superlattice Reviewed

    K.Tanaka, M.Nagaoka, T.Yamabe

    Physical Reviews B   Vol. 28 ( 12 ) page: 7068-7074   1983

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Books 9

  1. Molecular Technology, Volume 3: Materials Innovation (Eds., Hisashi Yamamoto, Takashi Kato)

    ( Role: Joint author)

    Wiley-VCH  2019.8 

  2. QM/MM 法を組み合わせた Red Moon 法による SEI 膜形成シミュレーション

    藤江 拓哉, 竹中 規雄, 長岡 正隆( Role: Joint author)

    Journal of Computer Chemistry, Japan  2019.2 

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    Language:Japanese

  3. Quantum Modeling of Complex Molecular Systems

    Y.Kitamura, N.Takenaka, Y.Koyano, M.Nagaoka( Role: Joint author)

    Springer  2015.10 

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    Language:English

  4. PCPs/MOFsの構造と機能発現 4章4節 錯体化学選書10 金属錯体の量子・計算化学

    長岡正隆(分担執筆)、高柳昌芳(分担執筆) 、山口兆、榊茂好、増田秀樹 編 ( Role: Joint author)

    三共出版  2014.10 

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    Language:Japanese

  5. Practical Aspects of Computational Chemistry III, A Combination of the Sequential QM/MM and the Free Energy Gradient Methodologies with Applications

    H.C. Georg, T.S. Fernandes, S. Canuto, N. Takenaka, Y.Kitamura, M.Nagaoka( Role: Joint author)

    Springer (Eds., J. Leszczynski, M.K. Shukla)  2014.5 

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  6. 計算科学講座 第2部 計算科学の展開 第6巻「分子システムの計算科学」  第3章 「化学反応の計算科学」

    長岡正隆( Role: Sole author)

    共立出版  2010.11 

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    Language:Japanese

  7. Proteins Energy, Heat and Signal Flow

    ( Role: Joint author)

    CRC Press Taylor & Francis Group  2009.9 

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    Language:English

  8. すぐできる 分子シミュレーション ビギナーズマニュアル

    長岡正隆、優乙石、岡本拓也、小谷野哲之、高柳昌芳、太田雄介、竹中規雄、中川幸紀、岩橋知令( Role: Joint author)

    ㈱講談社サイエンティフィク  2008.12 

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  9. 実験化学講座12 計算化学4章

    岡崎進 長岡正隆( Role: Joint author)

    丸善  2004.3 

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▼display all

Presentations 629

  1. 多孔性配位高分子(PCP/MOF)ナノ細孔内重合が与える高分子鎖配向状態の理論的解析

    饒子禎、高柳昌芳、長岡正隆

    第16回分子科学討論会  2022.9.22 

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    Event date: 2022.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:慶應義塾大学矢上キャンパス   Country:Japan  

  2. (Pyridylamido)Hf触媒とBis(phenoxy-imine)Zr触媒による可逆的連鎖移動重合の全原子シミュレーション:触媒構造変化とその反応性への影響

    藤田雅也、八十島克尚、鈴木雄一、古賀伸明、長岡正隆

    第16回分子科学討論会  2022.9.21 

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    Event date: 2022.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:慶應義塾大学矢上キャンパス   Country:Japan  

  3. R状態ヘモグロビンに及ぼすサブユニット間相互作用の構造安定化効果

    四谷悠、田中美帆、北村勇吉、長岡正隆

    第16回分子科学討論会  2022.9.22 

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    Event date: 2022.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:慶應義塾大学矢上キャンパス   Country:Japan  

  4. 化学反応と分子シミュレーション -素反応から複合反応へ、そして実在反応系へ- Invited

    長岡正隆

    第16回分子シミュレーションスクール  2022.9.6 

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    Event date: 2022.9

    Language:Japanese   Presentation type:Public lecture, seminar, tutorial, course, or other speech  

    Venue:岡崎コンファレンスセンター   Country:Japan  

  5. The Computational Molecular Technology of Complex Chemical Reaction Systems – The Red Moon Approach Invited International conference

    Masataka Nagaoka

    12th Triennial Congress of the World Association of Theoretical and Computational Chemists(WATOC2020)  2022.7.7 

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    Event date: 2022.7

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Vancouver   Country:Canada  

  6. Chloride's Allosteric Regulation of Hemoglobin by Time Series Clustering Method Invited International conference

    Yukichi Kitamura, Masataka Nagaoka

    12th Triennial Congress of the World Association of Theoretical and Computational Chemists(WATOC2020)  2022.7.7 

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    Event date: 2022.7

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Vancouver   Country:Canada  

  7. 大阪大学集中講義 Invited

    長岡正隆

    大阪大学基礎工学研究科物質創成専攻化学工学領域講義  2022.6.16 

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    Event date: 2022.6

    Language:Japanese   Presentation type:Public lecture, seminar, tutorial, course, or other speech  

  8. (Pyridylamido)Hf触媒による連鎖移動型オレフィン共重合の全原子シミュレーション︓モノマー挿入に対する触媒とポリマーの立体効果

    八十島克尚、三澤奈々、鈴木雄一、長岡正隆

    第24回理論化学討論会  2022.5.20 

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    Event date: 2022.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:金沢商工会議所・オンライン  

  9. Liイオン電池の定電流定電圧充電によるSEI膜形成シミュレーション

    田中佑一、近藤宙暉、稲垣泰一、長岡正隆

    第24回理論化学討論会  2022.5.17 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:金沢商工会議所・オンライン  

  10. Liイオン電池におけるSEI膜の力学的特性に対する電極電位の影響

    近藤宙暉、川瀬智元、田中佑一、長岡正隆

    第24回理論化学討論会  2022.5.20 

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    Language:Japanese   Presentation type:Poster presentation  

    Venue:金沢商工会議所・オンライン  

  11. ヒスチジン残基のプロトン化状態が決定するR状態ヘモグロビンの構造安定性

    四谷悠、田中美帆、北村勇吉、長岡正隆

    第24回理論化学討論会  2022.5.17 

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    Event date: 2022.5

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:金沢商工会議所・オンライン  

  12. 複合化学反応系に向けた計算分子技術:Red Moon法とその実応用 Invited

    長岡正隆

    九州大学先導物質化学研究所講演  2022.5.11 

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    Language:Japanese   Presentation type:Public lecture, seminar, tutorial, course, or other speech  

  13. A Computational Molecular Technology for Complex Chemical Reaction Systems: Red Moon Methodology Invited International conference

    Masataka Nagaoka

    Norway-Japan symposium on theoretical and experimental chemistry of complex systems  2022.3.16 

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    Event date: 2022.3

    Language:English   Presentation type:Oral presentation (invited, special)  

    Other Link: https://www.mn.uio.no/hylleraas/english/news-and-events/events/events-in-oslo/2022/norway-japan-symposium.html

  14. Time series analysis of allosteric regulation of hemoglobin: Role of chloride ion on T-state stabilization International conference

    M. Tanaka, Y. Takahashi, Y. Kitamura, M. Nagaoka

    Pacifichem2020  2021.12.18 

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    Event date: 2021.12

    Language:English   Presentation type:Oral presentation (general)  

  15. A Computational Molecular Technology for Complex Chemical Reaction Systems: Red Moon Methodology International conference

    M.Nagaoka

    Pacifichem2020  2021.12.18 

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    Event date: 2021.12

    Language:English   Presentation type:Oral presentation (invited, special)  

  16. Microscopic Analysis of FEC Additive Effect on SEI Layer Stability in Na-ion Batteries International conference

    Amine Bouibes, Nisrine Sakaki, Masataka Nagaoka

    Material Research Meeting (MRM2021)  2021.12.15 

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    Event date: 2021.12

    Language:English   Presentation type:Poster presentation  

  17. Theoretical Study of the SEI Layer Stability towards Optimizing Salt Concentration in Non-flammable Electolyte: The Effect of Organic Products on the Ductility of Salt-based SEI Layer International conference

    Nisrine Sakaki, Amine Bouibes, Masataka Nagaoka

    Material Research Meeting (MRM2021)  2021.12.15 

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    Event date: 2021.12

    Language:English   Presentation type:Poster presentation  

  18. Red Moonシミュレーションにおける化学反応の取り扱いについて:Liイオン電池のSEI膜の形成過程における反応試行とMCステップ

    田中佑一、稲垣泰一、長岡正隆

    第35回分子シミュレーション討論会  2021.12.1 

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    Event date: 2021.11 - 2021.12

    Language:Japanese   Presentation type:Poster presentation  

    Venue:オンライン  

  19. ヘモグロビンのアロステリック制御に関するデータ科学的研究 -四次構造遷移に伴うサブユニット界面構造の解析-

    田中美帆、高橋由芽、高見慧、四谷悠、北村勇吉、長岡正隆

    第35回分子シミュレーション討論会  2021.12.1 

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    Event date: 2021.11 - 2021.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:岡山大学  

  20. 固体電解質相間膜とその形成過程の理論解析

    長岡正隆

    触媒・電池元素戦略研究拠点第18回公開シンポジウム  2021.11.15 

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    Event date: 2021.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:オンライン  

  21. Liイオン電池の固体電解液相間膜の形成過程と安定性に関する電極電位の影響

    川瀬智元、田中佑一、長岡正隆 

    第15回分子科学討論会  2021.9.21 

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    Event date: 2021.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:オンライン  

  22. Microscopic Analysis of the SEI Layer Stability towards Optimizing Salt Concentration in Non-flammable Electrolyte: Role of Organic Layer on the Ductility of Salt-based SEI Layer

    Nisrine Sakaki, Amine Bouibes, Masataka Nagaoka

    2021.9.20 

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    Event date: 2021.9

    Language:English   Presentation type:Poster presentation  

  23. Red Moon法によるSN1反応における構造異性体形成シミュレーション: 鏡像体過剰率の決定因子について

    鈴木雄一、矢越啓明、古賀伸明、長岡正隆

    第15回分子科学討論会  2021.9.18 

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    Event date: 2021.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:オンライン  

  24. (Pyridylamido)Hf触媒による連鎖移動型オレフィン重合反応の全原子シミュレーション:触媒構造と連鎖移動がモノマー消費速度に及ぼす影響

    八十島克尚、三澤奈々、鈴木雄一、長岡正隆

    第15回分子科学討論会  2021.9.18 

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    Event date: 2021.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:オンライン  

  25. ヘモグロビンのアロステリック制御に関する統計解析: T状態安定化に対する塩素イオンの役割

    田中美帆、高橋由芽、高見慧、北村勇吉、長岡正隆

    日本コンピュータ化学会2021年春季年会  2021.6.6 

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    Event date: 2021.6

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:オンライン  

  26. 時系列クラスタリング法によるヘモグロビンタンパク質内部への酸素分子進入過程の解析

    北村勇吉、高見慧、長岡正隆

    日本コンピュータ化学会2021年春季年会  2021.6.6 

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    Event date: 2021.6

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:オンライン  

  27. 配置選択スキームによる定 pH ハイブリッド MC 法の開発:振動・電子遷移スペクトルへの応用

    北村勇吉, Carlos Bistafa, 長岡正隆

    第23回理論化学討論会  2021.5.15 

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    Event date: 2021.5

    Presentation type:Oral presentation (general)  

    Venue:オンライン  

  28. Microscopic Analysis of the SEI Film Stability towards Optimizing Salt Concentration in Non-flammable Electrolyte: Role of Organic Layer on the Ductility of Salt-based SEI Film

    Nisrine Sakaki, Amine Bouibes, Masataka Nagaoka

    2021.5.14 

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    Event date: 2021.5

    Presentation type:Poster presentation  

  29. (Pyridylamido)Hf 触媒による連鎖移動型オレフィン重合反応の全原子シミュレーション:触媒構造がモノマー消費速度に及ぼす立体的影響

    八十島克尚、三澤奈々、鈴木雄一、長岡正隆

    第23回理論化学討論会  2021.5.14 

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    Event date: 2021.5

    Presentation type:Poster presentation  

  30. Li イオン電池における固体電解液相関膜の形成過程に対する電極電位依存性:高電位における還元反応の頻度増加と膜厚化

    川瀬智元、田中佑一、長岡正隆

    第23回理論化学討論会  2021.5.13 

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    Event date: 2021.5

    Presentation type:Poster presentation  

    Venue:オンライン  

  31. ヘモグロビンのアロステリック制御に関する時系列解析:T 状態安定化に対する塩素イオンの役割

    田中美帆、高橋由芽、高見慧、北村勇吉、長岡正隆

    第23回理論化学討論会  2021.5.13 

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    Event date: 2021.5

    Presentation type:Poster presentation  

    Venue:オンライン  

  32. ラジカル重合シミュレーションによる立体規則性の再現および微視的機構の解釈

    饒 子禎、高柳昌芳、長岡正隆

    第23回理論化学討論会  2021.5.15 

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    Event date: 2021.5

    Venue:オンライン  

  33. ヒト成人ヘモグロビンのT-R状態間立体構造変化に対する進入酸素分子群の役割

    高見慧, 北村勇吉, 長岡正隆

    日本コンピュータ化学会2020年秋季年会 

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    Event date: 2020.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  34. 対アニオンの影響に着目した(pyridylamido)Hf触媒によるオレフィン重合反応活性に関する計算化学的解析

    三澤奈々, 鈴木雄一,古賀伸明,長岡正隆

    分子科学討論会オンライン討論会2020 

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    Event date: 2020.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  35. ヒト成人ヘモグロビンのT-R状態間遷移における多様な立体構造変化過程:時系列クラスタリング法によるデータ解析の適用

    高見慧, 北村勇吉, 長岡正隆

    分子科学討論会オンライン討論会2020 

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    Event date: 2020.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  36. (Pyridylamido)Hf触媒によるオレフィン重合反応に関する計算化学的解析: 対アニオンが反応速度に及ぼす影響

    三澤奈々、鈴木雄一、古賀伸明、長岡正隆

    日本化学会第100春季年会 

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    Event date: 2020.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  37. フェノキシイミン触媒によるオレフィン重合反応の理論的研究

    守屋 宏一、Saha Soumen、田中 佑一、古賀 伸明、長岡 正隆

    日本化学会第100春季年会 

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    Event date: 2020.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  38. ヒトヘモグロビンのアロステリックなT-R遷移過程の多様性:主成分分析およびMotion Tree法の適用

    北村 勇吉、鈴木 謙太郎、長岡 正隆

    日本化学会第100春季年会 

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    Event date: 2020.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  39. Microscopic Mechanism of SEI Layer Formation in Highly Concentrated Electrolytes Based on the Nonflammable Trimethyl Phosphate Solvent International conference

    A.Bouibes, N.Takenaka, S.Saha, M.Nagaoka

    Materials Research Meeting (MRM2019) 

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    Event date: 2019.12

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  40. 潤滑油の分解過程における水素発生抑制機構に関する理論的研究

    伊藤元博、鈴木雄一、張賀東、長岡正隆

    第33回分子シミュレーション討論会 

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    Event date: 2019.12

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋市公会堂   Country:Japan  

  41. Theoretical Study of Salt Concentration Effect on SEI Film Formation in Non-Flammable Electrolyte.

    A. Bouibes, N. Takenaka, S. Saha, M. Nagaoka

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    Event date: 2019.11

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  42. A Computational Molecular Technology for Complex Chemical Reaction Systems: Red Moon Methodology Invited International conference

    M.Nagaoka

    APATCC2019 

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    Event date: 2019.9 - 2019.10

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Abercrombie Business School of the University of Sydney   Country:Australia  

  43. Microscopic Mechanism of SEI Film Formation in Highly Concentrated Electrolytes Based on Nonflammable Trimethyl Phosphate Solvent Invited International conference

    A.Bouibes, N.Takenaka, S.Saha, M.Nagaoka

    APATCC2019 

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    Event date: 2019.9 - 2019.10

    Language:English   Presentation type:Poster presentation  

    Venue:Abercrombie Business School of the University of Sydney   Country:Australia  

  44. Full atomistic simulation of ethylene/1-octene copolymerization reaction process by (pyridylamido)Hf(IV) catalyst Invited International conference

    N.Misawa, Y. Suzuki, N.Koga, M.Nagaoka

    APATCC2019 

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    Event date: 2019.9 - 2019.10

    Language:English   Presentation type:Poster presentation  

    Venue:Abercrombie Business School of the University of Sydney   Country:Australia  

  45. Microscopic Explanation of the Enantiomeric Excess in SN1 Reaction in Solution: A Full Atomistic Simulation Study Invited International conference

    Y. Suzuki, H.Yagoshi, N.Koga, M.Nagaoka

    APATCC2019 

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    Event date: 2019.9 - 2019.10

    Language:English   Presentation type:Poster presentation  

    Venue:Abercrombie Business School of the University of Sydney   Country:Australia  

  46. タクティシティー定量的予測を実現するRed Moon重合シミュレーション:力場パラメータ最適化へのデータサイエンス的手法の導入

    高柳昌芳、岩山幸治、饒子禎、長岡正隆

    第68回高分子討論会 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:福井大学   Country:Japan  

  47. 複合化学反応系の計算化学的取り扱い: リチウムイオン二次電池の電極近傍反応への適用

    長岡 正隆

    PCoMSシンポジウム&計算物質科学スーパーコンピュータ共用事業報告会2019 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東北大学   Country:Japan  

  48. 二次電池用電解液の開発に向けた理論化学的研究:計算分子技術Red Moon法の適用

    長岡 正隆

    新電池構想部会「電解質の革新とナトリウムイオン蓄電池の新展開」 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:AP横浜   Country:Japan  

  49. 分子凝集状態の複合反応系に対するRed Moon方法論にもとづく計算化学

    長岡 正隆,鈴木 雄一,竹中 規雄,高柳 昌芳

    第13回分子科学討論会 名古屋 2019 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:名古屋大学   Country:Japan  

  50. Red Moon法によるラジカル重合ポリメタクリル酸メチルの立体規則性に関する理論的研究

    饒 子禎、高柳 昌芳、長岡 正隆

    第13回分子科学討論会 名古屋 2019 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  51. SN1反応における鏡像異性体生成機構に関する計算化学的解析:異性体過剰生成の微視的起源について

    鈴木雄一、矢越啓明、古賀伸明、長岡正隆

    第13回分子科学討論会 名古屋 2019 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  52. Motion Tree法によるヒトヘモグロビンのアロステリックなT-R遷移過程の理論的研究

    鈴木謙太郎,北村勇吉,高橋由芽,高柳昌芳,栗崎以久男,長岡正隆

    第13回分子科学討論会 名古屋 2019 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  53. ansa-zirconocene触媒によるプロピレン重合反応における立体規則性の理論的解析

    田中 佑一、守屋 宏一、鈴木 雄一、三澤 奈々、古賀 伸明、長岡 正隆

    第13回分子科学討論会 名古屋 2019 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  54. フェノキシイミン触媒によるオレフィン重合反応における活性点開放機構の理論的解析

    守屋宏一、Soumen Saha、田中佑一、三澤奈々、鈴木雄一、古賀伸明、長岡正隆

    第13回分子科学討論会 名古屋 2019 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  55. (pyridylamido)Hf(IV)触媒によるエチレン/1-オクテン共重合過程に関する全原子シミュレーション

    三澤奈々,鈴木雄一,古賀伸明,長岡正隆

    第13回分子科学討論会 名古屋 2019 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  56. ヘモグロビンのアロステリック制御における塩素イオンの役割に関する理論的研究

    高橋由芽、栗崎以久男、鈴木謙太郎、北村勇吉、長岡正隆

    第13回分子科学討論会 名古屋 2019 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  57. Microscopic Mechanism of SEI Layer Formation in Highly Concentrated Electrolytes Based on the Nonflammable Trimethyl Phosphate Solvent

    Amine Bouibes, Norio Takenaka, Soumen Saha, Masataka Nagaoka

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    Event date: 2019.9

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  58. 化学反応エルゴードグラフィに向けた自由エネルギー面探索:溶液中の構造最適化と振動解析

    北村勇吉

    化学反応経路探索のニューフロンティア(SRPS2019) 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:名古屋大学   Country:Japan  

  59. Red Moon方法論を用いた(pyridylamido)Hf(IV)触媒によるエチレン/1-オクテン共重合シミュレーション

    三澤奈々,鈴木雄一,古賀伸明,長岡正隆

    化学反応経路探索のニューフロンティア(SRPS2019) 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  60. Computational Approach to Understand the Active Site Opening Mechanism for Zirconium Bis(phenoxy-imine) Ion-pair

    Soumen Saha, Hirokazu Moriya, Nobuaki Koga and Masataka Nagaoka

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    Event date: 2019.9

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  61. 計算分子技術Red Moon法による二次電池電解液開発に向けた理論的研究 Invited

    長岡 正隆

    日本物理学会 2019年秋季大会 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:岐阜大学   Country:Japan  

  62. Toward Understanding Reaction Mechanism of Enzymatic Catalyzation: A Treatment using Red Moon Methodology Invited International conference

    M. Nagaoka

    The 10th Toyota RIKEN International Workshop on Scence of Life Phenomena Woven by Water and Biomolecules 

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    Event date: 2019.9

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Toyota Physical and Chemical Research Institute   Country:Japan  

  63. A Computational Molecular Technology for Complex Chemical Reaction Systems:Red Moon Methodology International conference

    M. Nagaoka

    Twenty-fourth International Workshop on Quantum Systems in Chemistry, Physics, and Biology(QSCP-XXIV) 

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    Event date: 2019.8

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Oddesa, Ukraine   Country:Ukraine  

  64. Theoretical study of olefin polymerization process by (pyridylamido)hafnium(IV) catalyst using computational chemical methods International conference

    N.Misawa, Y. Suzuki, M.Nagaoka

    35th Symposium on Chemical Kinetics and Dynamics 

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    Event date: 2019.6

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  65. Full atomistic simulation of ethylene polymerization process by Hafnium-pyridyl amido catalyst

    68th SPSJ Annual 

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    Event date: 2019.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  66. Theoretical analysis of α-olefin polymerization process by Hafnium-pyridyl amido catalyst using computational chemical methods

    68th SPSJ Annual 

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    Event date: 2019.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  67. The role of counter anions in α-olefin insertion reaction: electronic and dynamic effect

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    Event date: 2019.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  68. Ethylene polymerization simulation by (pyridylamido)Hf(IV) catalyst using Red Moon methodology

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    Event date: 2019.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  69. Multi-protonation reactions and their solvation changes on Aluminum aqua complex: Development of Constant pH method employing a Quantum Mechanics Method

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    Event date: 2019.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  70. 非晶質炭素電極モデルを用いた電極電解液界面の分子動力学シミュレーション解析

    藤江拓哉、竹中規雄、稲垣泰一、長岡正隆

    日本化学会第99春季年会 

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    Event date: 2019.3

    Language:Japanese   Presentation type:Poster presentation  

    Venue:甲南大学   Country:Japan  

  71. 分子動力学法による非晶質炭素電極モデルを用いた電極-電解液界面構造の解析

    藤江拓哉、竹中規雄、稲垣泰一、長岡正隆

    凝縮系の理論化学2019 

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    Event date: 2019.3

    Language:Japanese   Presentation type:Poster presentation  

    Venue:石垣市民会館   Country:Japan  

  72. 電極分極効果とイオン液体界面カイネティクス

    稲垣 泰一

    研究会「凝縮系の理論化学2019」 

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    Event date: 2019.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:石垣市民会館   Country:Japan  

  73. 二次電池負極界面における不動態被膜形成に関する計算化学的研究

    長岡 正隆

    触媒・電池元素戦略研究拠点第14回公開シンポジウム 

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    Event date: 2019.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京大学   Country:Japan  

  74. 複雑な凝集系化学反応の分子シミュレーション技術の現状と将来展望

    長岡 正隆

    第43回産応協セミナー 

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    Event date: 2019.2

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:東京都   Country:Japan  

  75. 計算科学的手法に基づく二次電池の負極SEI膜形成機構の解析

    竹中 規雄、長岡 正隆

    第395回電池技術委員会 

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    Event date: 2019.2

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:千里ライフサイエンスセンター   Country:Japan  

  76. 計算分子技術Red Moon法によるコンピュータ科学

    長岡 正隆

    スーパーコンピューターワークショップ2018 

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    Event date: 2019.1

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:自然科学研究機構 岡崎コンファレンスセンター   Country:Japan  

  77. Toward Computational Molecular Technology for Complex Chemical Reaction Systems including Biological Macromolecules International conference

    M. Nagaoka

    The Role of Fluctuations and Dynamics in Biomolecular Function 

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    Event date: 2019.1

    Language:English   Presentation type:Oral presentation (general)  

    Venue:Telluride, USA   Country:United States  

  78. 二次電池におけるSEI膜形成シミュレーションに関する研究開発

    藤江拓哉、竹中規雄、稲垣泰一、長岡正隆

    重点課題5 第2回実験・産業との連携シンポジウム & 重点課題5 第5回公開シンポジウム 

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    Event date: 2018.12

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  79. 二次電池電解液の新規開発へ向けた複合反応系の計算化学

    長岡 正隆

    重点課題5 第2回実験・産業との連携シンポジウム & 重点課題5 第5回公開シンポジウム 

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    Event date: 2018.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:北海道大学   Country:Japan  

  80. Microscopic Additive Effect on SEI Film Formation in Sodium -Ion Batteries: A Computational Chemical Study based on Red Moon Methodology Invited International conference

    M. Nagaoka

    IRSEC'18 

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    Event date: 2018.12

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Rabat, Morocco   Country:Morocco  

  81. Microscopic Mechanism of FEC Concentration Effect on SEI Film Formation in Na-ion Batteries International conference

    A.Bouibes, N.Takenaka, T.Fujie, K.Kubota, S.Komaba, M.Nagaoka

    IRSEC'18 

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    Event date: 2018.12

    Language:English   Presentation type:Oral presentation (general)  

    Venue:Rabat, Morocco   Country:Morocco  

  82. 分極可能な電極表面モデルが与えるイオン液体分子の界面カイネティクスへの影響

    稲垣 泰一、長岡 正隆

    第32回分子シミュレーション討論会 

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    Event date: 2018.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:産業技術総合研究所   Country:Japan  

  83. Red Moon法によるPMMAバルク相ラジカル重合シミュレーション:高分子ミクロ物性の定量的予測の実現に向けて

    高柳 昌芳, Z.Rao, S.Xing, 長岡 正隆

    第32回分子シミュレーション討論会 

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    Event date: 2018.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:産業技術総合研究所   Country:Japan  

  84. ゼロエネルギー差条件を満たす配置選択法に基づいた定 pH 法の理論的研究:グルタミン酸水溶液系への適用

    北村 勇吉、長岡 正隆

    第32回分子シミュレーション討論会 

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    Event date: 2018.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:産業技術総合研究所   Country:Japan  

  85. 定電位分子動力学法を用いたLiイオン電池における固体電解液相間(SEI)膜の構造安定性の解析

    松田 圭太郎、稲垣 泰一、長岡 正隆

    第32回分子シミュレーション討論会 

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    Event date: 2018.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:産業技術総合研究所   Country:Japan  

  86. Red Moon Methodology: A Computational Molecular Technology for Complex Chemical Reaction Systems - Its Theoretical Treatment and Applications- Invited International conference

    M. Nagaoka

    26th International Conference on Current Trends in Computational Chemistry(CCTCC) 

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    Event date: 2018.11

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Jacson, USA   Country:United States  

  87. Application of QM/MM-Red Moon Method to Solid Electrolyte Interphase Film Formation in Lithium-ion Battery System

    Takuya Fujie, Norio Takenaka, Yuichi Suzuki, Masataka Nagaoka

    Joint Conference of EMLG/JMLG Meeting 2018 and 41st Symposium on Solution Chemistry of Japan 

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    Event date: 2018.11

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  88. 計算分子技術 Red Moon 法によるコンピュータ化学 - 二次電池電解液開発と触媒重合研究への展開 - Invited

    長岡 正隆

    日本コンピュータ化学会2018秋季年会 

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    Event date: 2018.11

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:弘前大学   Country:Japan  

  89. リチウムイオン電池における不働態被膜の構造安定性の理論的解析

    稲垣 泰一、松田 圭太郎、長岡 正隆

    PCoMSシンポジウム&計算物質科学スーパーコンピュータ共用事業報告会2018 

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    Event date: 2018.10

    Language:Japanese   Presentation type:Poster presentation  

    Venue:産業技術総合研究所   Country:Japan  

  90. Tacticity Prediction of Poly(methyl methacrylate) from Radical Polymerization via Red Moon Methodology International conference

    Z. Rao, S. Xing, M. Takayanagi, M. Nagaoka

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    Event date: 2018.10

    Language:English   Presentation type:Poster presentation  

    Country:China  

  91. The Influence of Chemical Substituents on Linker Rotational Behavior in Pillar-layered MOFs by Computational Method International conference

    S. Xing, Z. Rao, M. Takayanagi, M. Nagaoka

    Quantum International Frontiers 2018 

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    Event date: 2018.10

    Language:English   Presentation type:Poster presentation  

    Venue:Changsha, China   Country:China  

  92. ansa-zirconocene触媒によるオレフィン重合反応における活性点解放機構の理論的解析

    田中 佑一、守屋 宏一、松本 健太郎、S.K.Sankaran、高柳 昌芳、古賀 伸明、長岡 正隆

    第12回分子科学討論会 2018福岡 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福岡   Country:Japan  

  93. 潤滑油分子の分解過程における水素発生機構に関する量子化学的解析

    伊藤元博,鈴木雄一,張賀東,古賀伸明,長岡正隆

    第12回分子科学討論会 2018福岡 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福岡   Country:Japan  

  94. メタノール溶媒中における3-クロロ-3,7-ジメチルオクタンのSN1反応に関する量子化学的解析:鏡像異性体生成機構の微視的理解に向けて

    矢越啓明、鈴木雄一、古賀伸明、長岡正隆

    第12回分子科学討論会 2018福岡 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福岡   Country:Japan  

  95. アルミニウム水溶液における凝集過程の理論的解明-その初期過程とpH依存性-

    吉田正一、北村勇吉、長岡正隆

    第12回分子科学討論会 2018福岡 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福岡   Country:Japan  

  96. 水系Liイオン電池用ハイドレートメルト電解液の電極界面における微視的構造

    竹中 規雄、稲垣泰一、長岡 正隆

    第12回分子科学討論会 2018福岡 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福岡   Country:Japan  

  97. イオン液体による金電極電位シフトの理論的解析

    稲垣 泰一、竹中 規雄、長岡 正隆

    第12回分子科学討論会 2018福岡 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福岡   Country:Japan  

  98. ヘモグロビンの機能を塩素イオンがアロステリックに制御する機構の理論的研究

    高橋由芽、栗崎以久男、長岡正隆

    第12回分子科学討論会 2018福岡 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福岡   Country:Japan  

  99. Microscopic Additive Effect on SEl Film Formation in Sodium Ion Batteries :A Computational Chemical Study based on Red Moon Methodology International conference

    M. Nagaoka

    Physical Chemistry Seminar 

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    Event date: 2018.8

    Language:English   Presentation type:Oral presentation (general)  

    Venue:Boston University,USA   Country:United States  

  100. Red Moon Methodology: A computational molecular technology of complex chemical reaction systems - Its theoretical treatment and applications Invited International conference

    M.Nagaoka

    11th Congress on Electronic Structure: Principles and Applications (ESPA2018) 

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    Event date: 2018.7

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Toredo(Spain)   Country:Spain  

  101. Toward Computational Molecular Technology of Complex Chemical Reaction Systems: Applications of Red Moon Invited International conference

    M.Nagaoka

    24th IUPAC International Conference on Physical Organic Chemistry 

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    Event date: 2018.7

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Faro, Portugal   Country:Portugal  

  102. Microscopic Origin of the SEI Formation Difference Between in Cis- and in Trans-2,3-Butylene Carbonate Based Electrolyte International conference

    K. Miyazaki, N. Takenak, T. Fujii, E. Watanabe, A. Yamada, M. Nagaoka

    The 19th International Meeting on Lithium Batteries(IMLB2018) 

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    Event date: 2018.6

    Language:English   Presentation type:Poster presentation  

    Venue:Kyoto International Conference Center   Country:Japan  

  103. Microscopic Effect of FEC Additive Concentration on SEI Film Formation in Na-ion Batteries International conference

    A. Bouibes , N. Takenaka , T. Fujie , K. Kubota, S. Komaba, M. Nagaoka

    The 19th International Meeting on Lithium Batteries(IMLB2018) 

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    Event date: 2018.6

    Language:English   Presentation type:Poster presentation  

    Venue:Kyoto International Conference Center   Country:Japan  

  104. Microscopic Mechanisms of SEI Film Formation in Li-Ion Batteries with Highly Concentrated Electrolyte International conference

    N. Takenaka, T. Fujie, A. Bouibes, Y. Yamada, A. Yamada, M. Nagaoka

    The 19th International Meeting on Lithium Batteries(IMLB2018) 

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    Event date: 2018.6

    Language:English   Presentation type:Poster presentation  

    Venue:Kyoto International Conference Center   Country:Japan  

  105. A Computational Chemical Study Based on Red Moon Methodology: Microscopic Additive Effect on SEI Film Formation in Sodium-Ion Batteries Invited International conference

    M. Nagaoka

    Institute of Inorganic Chemistry Seminor 

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    Event date: 2018.5

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Slovakia  

  106. A Computational Molecular Technology of Complex Chemical Reaction Systems: Red Moon Methodology - Its Theoretical Treatment and Applications - Invited International conference

    M. Nagaoka

    Japan-Czech-Slovakia Joint Symposium on Theoretical Chemistry 

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    Event date: 2018.5

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Prague,Czech Republic   Country:Czech Republic  

  107. (pyridylamide)Hf(IV)錯体の活性化機構におけるイオンペア解離過程の分子動力学的研究

    高橋 由芽、栗崎 以久男、長岡 正隆

    第21回理論化学討論会 

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    Event date: 2018.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:分子科学研究所   Country:Japan  

  108. trans/cisブチレンカーボネート電解液中で形成されるSEI膜の相違とその微視的起源

    宮崎 かすみ、竹中 規雄、藤江 拓哉、渡部 絵里子、山田 裕貴、山田 淳夫、長岡 正隆

    第21回理論化学討論会 

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    Event date: 2018.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:分子科学研究所   Country:Japan  

  109. 局所データモデリング法に基づく力場パラメータ最適化プログラムの開発

    高柳 昌芳、清水 昌平、長岡 正隆

    第21回理論化学討論会 

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    Event date: 2018.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  110. QM法を用いた潤滑油分子の分解過程における水素発生機構に関する理論的研究

    伊藤 元博、鈴木 雄一、張 賀東、長岡正隆

    第21回理論化学討論会 

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    Event date: 2018.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:分子科学研究所   Country:Japan  

  111. Model preparation of radical polymerization of PMMA toward prediction of tacticity by Red Moon method

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    Event date: 2018.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  112. 複合化学反応系の理論化学・計算化学に向けて

    長岡 正隆

    ワークショップ「複合系の理論化学・計算化学:最近の研究状況と展望」 

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    Event date: 2018.4

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:京都大学福井謙一記念研究センター   Country:Japan  

  113. イオン液体中の金電極における電位シフトのメカニズム: 界面での電子再分配の重要な役割 International conference

    稲垣 泰一、竹中 規雄、長岡 正隆

    日本化学会 第98春季年会 

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    Event date: 2018.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  114. What is Molecular Simulation? Computer simulation of motion of molecules consisting of an assemble of atoms Invited International conference

    Varanasi Lecture 

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    Event date: 2017.12

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Udai Pratap College, Varanasi   Country:India  

  115. A Computational Investigation for Determining the Most Stable Isomer of Zirconium bis(phenoxy-imine) Cation International conference

    S.Saha, K.Matsumoto, M.Takayanagi, S.K.Sankaran, N.Koga, M.Nagaoka

    Asia-Pacific Conference of Theoretical and Computational Chemistry 

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    Event date: 2017.12

    Language:English   Presentation type:Poster presentation  

    Venue:Bombay   Country:India  

  116. Tward Controlling Complex Chemical Reactions in Molecular Aggregation States Invited International conference

    Asia-Pacific Conference of Theoretical and Computational Chemistry/APCTCC 7 

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    Event date: 2017.12

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Bombay   Country:India  

  117. 定電位下でのSEI膜形成シミュレーションに向けた計算手法

    稲垣 泰一、竹中 規雄、長岡 正隆

    ポスト「京」重点課題5 実験・産業との連携シンポジウム(第1回) 公開シンポジウム(第4回) 

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    Event date: 2017.12

    Language:Japanese   Presentation type:Symposium, workshop panel (public)  

    Venue:神戸大学 先端融合研究環統合研究拠点コンベンションホール   Country:Japan  

  118. 電極反応の複合効果のシミュレーション手法の開発と適用

    竹中規雄

    ポスト「京」重点課題5 実験・産業との連携シンポジウム(第1回) 公開シンポジウム(第4回) 

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    Event date: 2017.12

    Language:Japanese   Presentation type:Symposium, workshop panel (nominated)  

    Venue:神戸大学 先端融合研究環統合研究拠点コンベンションホール   Country:Japan  

  119. QM/MMに基づくRed Moon法におけるポテンシャルエネルギー評価

    藤江拓哉、竹中規雄、鈴木雄一、長岡正隆

    第31回分子シミュレーション討論会 

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    Event date: 2017.11 - 2017.12

    Language:Japanese   Presentation type:Poster presentation  

    Venue:金沢商工会議所   Country:Japan  

  120. Theoretical investigation of FEC additive effect on SEI film formation in Na-ion batteries: Suppression of organic products at the high concentration International conference

    A.Bouibes, N.Takenaka, T,Fujie,M,Nagaoka

    4th International Conference on Sodium Batteries 

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    Event date: 2017.11

    Language:English   Presentation type:Poster presentation  

    Venue:Tokyo University of Science   Country:Japan  

  121. Theoretical Study of Fluoroethylene Carbonate Concentration Effect on SEI Film Formation in Sodium-Ion Batteries

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    Event date: 2017.11

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  122. 高濃度電解液を用いたLiイオン電池のSEI膜形成機構の理論的解析

    竹中規雄、藤江拓哉、A.Bouibes、長岡正隆

    第58回電池討論会 

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    Event date: 2017.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:福岡コンベンションセンター   Country:Japan  

  123. Theoretical Investigation of Microscopic Additive Effect on Solid Electrolyte Interphase Film Formation in Sodium-ion battery Using Red Moon Method

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    Event date: 2017.11

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  124. Toward controlling complex chemical reactions in the molecular aggregationstates-From multiscale simulation to computational molecular technology- Invited International conference

    XXII International Workshop on Quantum in Chemistry,Physics and Biology/QSCP XXII 

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    Event date: 2017.10

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:China  

  125. Hf錯体のイオン対活性種による立体規則性重合機構の理論的研究

    松本健太郎, S.K.Sankaran, 高柳昌芳, 古賀伸明, 長岡正隆

    第11回分子科学討論会 

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    Event date: 2017.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東北大学   Country:Japan  

  126. Candida antarctica Lipase Bによるβ-lactam開環重合反応に対する基質配向効果に関する理論的研究

    伊藤克浩、栗崎以久男, C.Barbero, 鈴木雄一、長岡正隆

    第11回分子科学討論会 

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    Event date: 2017.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東北大学   Country:Japan  

  127. トロンビン分子内部空洞内の水分子移動が基質会合速度に及ぼす影響に関する理論的研究

    栗崎以久男、長岡正隆

    第11回分子科学討論会 

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    Event date: 2017.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東北大学   Country:Japan  

  128. How structural changes affect the paranitrophenol spectrum in aqueous solution: Insights from multiconfigurational calculations and the free energy gradient method

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    Event date: 2017.9

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  129. Red Moon法における化学反応系の実時間発展理論:二次の可逆反応系への適用

    鈴木雄一、長岡正隆

    第11回分子科学討論会 

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    Event date: 2017.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東北大学   Country:Japan  

  130. Liイオン二次電池における正極電解液相間膜形成機構の理論的研究

    西川拓哉, 竹中規雄, 鈴木雄一, 藤江拓哉, 金丸未紀, 麻田俊雄, 小関史朗, 長岡正隆

    第11回分子科学討論会 

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    Event date: 2017.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東北大学   Country:Japan  

  131. Toward controlling complex chemical reactions in the molecular aggregation states - From multiscale simulation to computational molecular technology - Invited International conference

    QM/MM Methods and Applications 

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    Event date: 2017.9

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Manchester, U.K   Country:United Kingdom  

  132. Theoretical Analyses of Solid Electrolyte Interphase Film Formation in Secondary Batteries via Red Moon Method International conference

    Norio Takenaka, Takuya Fujie, Amine Bouibes, Masataka Nagaoka

    WATOC2017 

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    Event date: 2017.8 - 2018.9

    Language:English   Presentation type:Poster presentation  

    Venue:GASTEIG Cultural Center   Country:Germany  

  133. Microscopic Additive Effect on SEI Film Formation in Sodium-Ion Batteries: Computational Chemical Study Invited International conference

    IUMRS-ICAM 2017 The 15th International Conference on Advanced Materials 

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    Event date: 2017.8 - 2017.9

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  134. Analysis on MMA Monomer Behavior in PCP Nanochannels toward Quantitative Prediction of PMMA Tacticity International conference

    M. Takayanagi,S.Pakhira, K. Matsumoto. M. Nagaoka

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    Event date: 2017.6

    Language:English   Presentation type:Poster presentation  

    Venue:Strasbourg   Country:France  

  135. A Role of Monomer Molecule in an Active Site Opening Process of Olefin Polymerization Catalyst (Pyridylamide)Hf(IV) Complex International conference

    K. Matsumoto, M. Takayanagi, S.K.Sankaran, N.Koga, M. Nagaoka

    1st Molecular Technology Workshop 

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    Event date: 2017.6

    Language:English   Presentation type:Poster presentation  

    Venue:Strasbourg   Country:France  

  136. タンパク質反応の大規模分子動力学計算―ヘモグロビンサブユニットへの酸素分子侵入経路の統計的解析―

    長岡 正隆

    分子研研究会 「触媒反応であるタンパク質反応を分子科学的観点から捉える」 

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    Event date: 2017.6

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:分子科学研究所   Country:Japan  

  137. (pyridylamide)Hf(IV)触媒によるプロピレン重合反応における対アニオン効果

    松本 健太郎、高柳 昌芳、 S.K. SANKARAN、古賀 伸明、長岡 正隆

    第33回化学反応討論会 

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    Event date: 2017.6

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  138. トロンビンのアロステリック制御・再訪

    栗崎 以久男、高柳 昌芳、Chantal Barberot、長岡 正隆

    第20回理論化学討論会 

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    Event date: 2017.5

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:京都大学   Country:Japan  

  139. 高濃度電解液を用いたLiイオン電池の固体電解液相間(SEI)膜形成機構の理論的解析

    竹中 規雄、藤江 拓哉、長岡 正隆

    第20回理論化学討論会 

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    Event date: 2017.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:京都大学   Country:Japan  

  140. 密度汎関数法計算に基づくラジカル重合反応シミュレーションによるポリメタクリル酸メチル立体規則性の解析

    高柳 昌芳、松本 健太郎、長岡 正隆

    日本化学会第97回春季年会 

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    Event date: 2017.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:横浜市   Country:Japan  

  141. An active site opening mechanism in ion pair of (pyridylamide)Hf(IV) catalyst: An associative mechanism

    K.Matsumoto,S.K.SANKARAN,M.Takayanagi,N.Koga,M.Nagaoka

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    Event date: 2017.3

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  142. Microscopic Additive Effect on SEI Film Formation in Sodium-Ion Batteries: A Computational Chemical Study Invited International conference

    2nd International Symposium on Post-Lithium Ion Batteries 

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    Event date: 2017.3

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  143. Toward CDMSI by Computational Molecular Technology of Complex Chemical Reaction Systems: Applications of Red Moon Methodology Invited International conference

    Masataka Nagaoka

    CDMSI International Workshop on "Scale bridging for the atomistic design of high performance materials" 

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    Event date: 2017.2

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  144. Allosteric Regulation of Thrombin, Revisited Invited International conference

    I. Kurisak, M. Takayanagi, C. Barberot, M. Nagaoka

    5th-Modeling of Chemical and Biological (Re)Activity 

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    Event date: 2017.2

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Chennai   Country:India  

  145. 混合MC/MD反応法による二次電池被膜形成過程の理論的解析

    竹中 規雄、稲垣 泰一、長岡 正隆

    ポスト京重点課題⑤「エネルギーの高効率な創出,変換・貯蔵,利用の新規基盤技術の開発」第3回公開シンポジウム 

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    Event date: 2016.12

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京大学   Country:Japan  

  146. 混合MC/MD 反応法におけるQM/MM 計算による汎用的エネルギー評価法の開発

    藤江 拓哉、竹中 規雄、鈴木 雄一、長岡 正隆

    第30回分子シミュレーション討論会 

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    Event date: 2016.11 - 2016.12

    Language:Japanese   Presentation type:Poster presentation  

    Venue:大阪大学豊中キャンパス   Country:Japan  

  147. アロステリーの概念拡張に向けて:トロンビンのアロステリック制御・再訪

    栗崎以久男, 高柳昌芳, Chantal Barberot, 長岡正隆

    第54回生物物理学会 

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    Event date: 2016.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:つくば国際会議場   Country:Japan  

  148. On Additive Effect of Solid Electrolyte Interphase (SEI) Film Formation in Sodium-ion Batteries International conference

    N.Takenaka, U.Purushotham, M.Nagaoka

    Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems 

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    Event date: 2016.10

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  149. The Electronic Transitions of Paranitrophenol and Paranitrophenolate in Gas and Water: A Study Combining Ab Initio Multiconfigurational Calculations and the Free Energy Gradient Method International conference

    C.Bistafa, Y.Kitamura, M.Nagaoka

    Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems 

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    Event date: 2016.10

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  150. Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water International conference

    Y.Kitamura, N.Takenaka, M.Nagaoka

    Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems 

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    Event date: 2016.10

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  151. Anisotropic Behavior of Methyl Methacrylate Monomers in Nanochannels of Porous Coordination Polymers International conference

    M.Takayanagi, S.Pakhira, M.Nagaoka

    The 4th International Conference on Molecular Simulation 

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    Event date: 2016.10

    Language:English   Presentation type:Poster presentation  

    Venue:Shanghai   Country:China  

  152. Computational Molecular Technology towards Macroscopic Chemical Phenomena:Molecular Control of Complex Chemical Reactions, Stereospecificity and Aggregate Structures Invited International conference

    M.Nagaoka

    The 4th International Conference on Molecular Simulation 

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    Event date: 2016.10

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Shanghai   Country:China  

  153. Active Site Opening Mechanism in Olefin Polymerization Reaction Catalyzed by (Pyridylamide)Hf(IV) Complex International conference

    K. Matsumoto, S.K.Sankaran, M. Takayanagi, N. Koga, M. Nagaoka

    The 4th International Conference on Molecular Simulation 

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    Event date: 2016.10

    Language:English   Presentation type:Poster presentation  

    Venue:Shanghai   Country:China  

  154. 混合 MC/MD 反応法による二次電池被膜形成過程の理論的解析

    竹中 規雄、藤江 拓哉、高柳 昌芳、長岡 正隆

    PCoMSシンポジウム &計算物質科学スパコン共用事業報告会 

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    Event date: 2016.10

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東北大学片平キャンパス   Country:Japan  

  155. Theoretical Study on the Aromatic Polyamide Membrane Formation: Influence of Monomer Mixing Ratio on Membrane Nanostructure International conference

    Y.Suzuki, Y.Koyano, M.Nagaoka

    International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) 

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    Event date: 2016.10

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  156. Theoretical Study on Solid Electrolyte Interphase (SEI) Film Formation in Secondary Batteries International conference

    N.Takenaka

    International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) 

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    Event date: 2016.10

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  157. Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water International conference

    Y.Kitamura, N.Takenaka, M.Nagaoka

    International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) 

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    Event date: 2016.10

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  158. Theoretical Study on Behaviors of Host PCP and Guest Methyl Methacrylate toward Understanding Tacticity Control Mechanism International conference

    M.Takayanagi

    International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) 

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    Event date: 2016.10

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  159. Combining Sequential-QM/MM and Free Energy Gradient Methods to Obtain Excited State Geometries in Solvent at Reasonable Computational Cost International conference

    International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) 

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    Event date: 2016.10

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  160. Active Site Opening Mechanism of an Olefin Polymerization Catalyst (pyridylamide)Hf(IV) Complex International conference

    K. Matsumoto, S.K.Sankaran, M. Takayanagi, N. Koga, M. Nagaoka

    International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) 

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    Event date: 2016.10

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  161. Alternative Role of Thrombin Sodium Ion-binding Cavity P11 Additive Effect of Difluoroethylene Carbonate in Sodium-ion Batteries: Its Dual Roles in Solid Electrolyte Interphase Film Properties International conference

    I.Kurisak, M.Takayanagi, C.Barberot, M.Nagaoka

    International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) 

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    Event date: 2016.10

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  162. Development of Hybrid MC/MD Reaction Method Combined with QM/MM Method: Application to Solid Electrolyte Interphase (SEI) Film Formation in Lithium-ion Batteries International conference

    T.Fujie, N.Takenaka, Y.Suzuki, M.Nagaoka

    International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) 

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    Event date: 2016.10

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  163. Critical Role of Deep Hydrogen Tunneling to Accelerate the Antioxidant Reaction of Ubiquinol and Vitamin E International conference

    T.Inagaki, T Yamamoto

    International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) 

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    Event date: 2016.10

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  164. エネルギー揺らぎの制御スキームを導入した定pH分子シミュレーション法の開発

    北村勇吉、長岡正隆

    第10回分子科学討論会 

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    Event date: 2016.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:神戸ファッションマート   Country:Japan  

  165. ピンサー型Hf錯体を用いたオレフィン重合反応における対アニオンの活性点占有挙動

    松本健太郎, S.K.Sankaran, 高柳昌芳, 古賀伸明, 長岡正隆

    第10回分子科学討論会 

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    Event date: 2016.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:神戸ファッションマート   Country:Japan  

  166. トロンビン基質結合ポケットの脱水和におけるNa+結合空洞の役割

    栗崎以久男, 高柳昌芳, C.Barbero, 長岡正隆

    第10回分子科学討論会 

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    Event date: 2016.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:神戸ファッションマート   Country:Japan  

  167. Naイオン電池の固体電解液相間(SEI)膜形成に対する塩濃度効果の理論的解析

    竹中 規雄、長岡 正隆

    第10回分子科学討論会 

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    Event date: 2016.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:神戸ファッションマート   Country:Japan  

  168. ポリメタクリル酸メチルのラジカル重合反応シミュレーションによる立体規則性の解析

    高柳 昌芳、松本 健太郎、長岡 正隆

    第10回分子科学討論会 

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    Event date: 2016.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:神戸ファッションマート   Country:Japan  

  169. QM/MM法を導入した混合MC/MD反応法の開発:二次電池の固体電解液相間(SEI)膜形成への適用

    藤江 拓哉、竹中規雄、鈴木 雄一、長岡 正隆

    第10回分子科学討論会 

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    Event date: 2016.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:神戸ファッションマート   Country:Japan  

  170. Computational Molecular Technology towards Energy Challenges: Molecular Control of Complex Chemical Reactions and Aggregate Structures Invited International conference

    M.Nagaoka

    5th International Symposium on Energy Challenges and Mechanics Working on Small Scales 

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    Event date: 2016.7

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Inverness/Scotland   Country:United Kingdom  

  171. Toward Specific Synthesis of Functional Polymers in Hyper-Nano-Space: A Computational Molecular Technology Invited International conference

    M.Nagaoka

    EMN Meeting on Mesoporous Materials-Energy Materials Nanotechnolory 

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    Event date: 2016.6

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Prague   Country:Czech Republic  

  172. The Dissociation Free Energy of [CH3B C6F5)3][H2SiCp2ZrMe(C2H4)] ion Pair Catalyst in Molecular Dynamics Simulation

    S.K. Sankaran, M.Takayanagi, N.Koga, M.Nagaoka

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    Event date: 2016.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  173. トロンビンのNa+結合空洞が基質結合ポケットの脱水和に果たす役割

    栗崎以久男, C.Barberot, 高柳昌芳, 長岡正隆

    第19回理論化学討論会 

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    Event date: 2016.5

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:早稲田大学   Country:Japan  

  174. 混合MC/MD反応法における化学反応過程の実時間解釈:

    鈴木 雄一、長岡 正隆

    第19回理論化学討論会 

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    Event date: 2016.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:早稲田大学   Country:Japan  

  175. (Pyridylamide)Hf(IV)錯体の活性化機構におけるイオンペア解離過程の分子動力学的研究

    松本健太郎, S.K. Sankaran, 高柳昌芳, 古賀伸明, 長岡正隆

    第19回理論化学討論会 

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    Event date: 2016.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:早稲田大学   Country:Japan  

  176. Naイオン電池のSEI膜形成に対するFEC添加効果の計算化学的解析 Invited

    竹中規雄、長岡正隆

    第三回CUTEシンポジウム 

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    Event date: 2016.3

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:三重大学   Country:Japan  

  177. 多孔性配位高分子一次元細孔内に存在するゲスト分子非等方的挙動の理論的研究 Invited

    高柳昌芳、長岡正隆

    第三回CUTEシンポジウム 

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    Event date: 2016.3

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:三重大学   Country:Japan  

  178. 鎖往復重合におけるカチオン性Hf触媒と対アニオンの挙動に関する分子動力学的研究

    松本健太郎、K.S.Sandhya、高柳昌芳、古賀伸明、長岡正隆

    日本化学会第95春季年会 

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    Event date: 2016.3

    Language:Japanese   Presentation type:Poster presentation  

    Venue:同志社大学京田辺キャンパス   Country:Japan  

  179. シクロデキストリン被包接ラクトン開環反応における求核攻撃機構の分子動力学的解析

    高柳昌芳、伊藤祥子、松本健太郎、長岡正隆

    日本化学会第95春季年会 

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    Event date: 2016.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:同志社大学京田辺キャンパス   Country:Japan  

  180. Computational Molecular Technology towards Macroscopic Chemical Phenomena: Molecular Control of Complex Chemical Reactions, Stereospecificity and Aggregate Structures International conference

    M.Nagaoka

    Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry 

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    Event date: 2016.1

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Taiwan, Province of China  

  181. Additive Effect of Difluoroethylene Carbonate on the Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: A Quantum chemical and Hybrid MC/MD Simulation Study International conference

    U.Purushotham, N.Takenaka, M.Nagaoka

    Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry  

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    Event date: 2016.1

    Language:English   Presentation type:Poster presentation  

    Country:Taiwan, Province of China  

  182. On "Allosteric" Regulation through Dynamical Intermolecular Interactions between Proteins and Small Molecules/Cations: A Molecular Dynamics Simulation Study International conference

    M.Nagaoka

    The International Chemical Congress of Pacific Basin Societies 2015 

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    Event date: 2015.12

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:United States  

  183. Role of Water Molecule on the Reaction Mechanism of CAL-B Catalyzed Ring-Opening Polymerization of β-Lactam: a QM/MM Study International conference

    Y. Suzuki, C. Barberot, I. Kurisaki, M. Nagaoka

    The International Chemical Congress of Pacific Basin Societies 2015 

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    Event date: 2015.12

    Language:English   Presentation type:Poster presentation  

    Country:United States  

  184. Molecular Dynamics Analysis of Reactant Complex Structure of Lactone Ring-Opening Reaction Catalyzed by Cyclodextrin International conference

    S.Ito, M.Takayanagi, M.Nagaoka

    The International Chemical Congress of Pacific Basin Societies 2015 

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    Event date: 2015.12

    Language:English   Presentation type:Poster presentation  

    Country:United States  

  185. Hidden roles of Na+ in enzymatic activation of thrombin International conference

    I.Kurisak, M.Takayanagi, C.Barberot, M.Nagaoka

    The International Chemical Congress of Pacific Basin Societies 2015 

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    Event date: 2015.12

    Language:English   Presentation type:Oral presentation (general)  

    Country:United States  

  186. Oxygen behavior inside and surface of hemoglobin for respiratory function International conference

    M.Takayanagi, I.Kurisak, M.Nagaoka

    The International Chemical Congress of Pacific Basin Societies 2015 

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    Event date: 2015.12

    Language:English   Presentation type:Oral presentation (general)  

    Country:United States  

  187. 混合MC/MD 反応法を用いた対向反応に関する理論的研究:反応速度定数と衝突頻度因子の役割

    鈴木雄一, 長岡正隆

    第29回分子シミュレーション討論会 

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    Event date: 2015.11 - 2015.12

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  188. Toward Controlling Complex Chemical Reactions in the "Molecular Aggregation States"- From Multiscale Simulation to Computational Molecular Technology International conference

    M. Nagaoka

    ICIQ-FIFC Spain-Japan Joint Symposium on Theoretical ans Computationak chemistry of Complex Systems 

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    Event date: 2015.11

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Spain  

  189. Allosteric Regulation through Dynamical Intermolecular Interactions between Proteins and Small Molecules/Cations International conference

    M. Nagaoka

    CIB-CSIC 

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    Event date: 2015.11

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Spain  

  190. Additive Effect of Difluoroethylene Carbonate for the Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: A Computational Chemical Study

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    Event date: 2015.11

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  191. Naイオン電池の固体電解液相間(SEI)膜形成に対するFEC添加効果に関する理論的研究

    N. Takenaka, U. Purushotham, Y. Suzuki, M. Nagaoka

    第56回電池討論会 

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    Event date: 2015.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  192. 化学反応と分子シミュレーション

    長岡正隆

    第9回分子シミュレーションスクール 

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    Event date: 2015.10

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  193. 鎖往復重合の機構解明に向けた高分子鎖交換反応の理論的研究

    松本健太郎,K.S. Sandhya,高柳昌芳,古賀伸明,長岡正隆

    第9回分子科学討論会 

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    Event date: 2015.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京工業大学   Country:Japan  

  194. シクロデキストリン触媒によるラクトン開環重合反応:開始反応の反応物複合体形成機構

    伊藤祥子,高柳昌芳,長岡正隆

    第9回分子科学討論会 

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    Event date: 2015.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京工業大学   Country:Japan  

  195. Mechanistic Studies of Co-polymerization via ZnR2-mediated Chain shuttling

    K.S. Sandhya, N. Koga, M. Nagaoka

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    Event date: 2015.9

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  196. トロンビン-基質会合反応におけるナトリウムイオン分布の役割

    栗崎以久男,高柳昌芳,C.Barberot,長岡正隆

    第9回分子科学討論会 

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    Event date: 2015.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京工業大学   Country:Japan  

  197. 多孔性配位高分子細孔内におけるメタクリル酸メチル非等方的挙動の計算化学的解析

    高柳昌芳,長岡正隆

    第9回分子科学討論会 

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    Event date: 2015.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京工業大学   Country:Japan  

  198. pH条件に依存した分子シミュレーション手法の開発

    北村勇吉、長岡正隆

    第9回分子科学討論会 

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    Event date: 2015.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京工業大学   Country:Japan  

  199. 複合化学反応系の分子シミュレーション-第一原理シミュレーションから分子技術へ-

    長岡正隆

    化学反応経路探索のニューフロンティア2015 

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    Event date: 2015.9

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  200. 複合化学反応系の分子シミュレーション-第一原理シミュレーションから分子技術へ-

    長岡正隆

    先端科学・材料技術部会・コンピュータケミストリ分科会次世代CCWG講演会 

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    Event date: 2015.6

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:東京都   Country:Japan  

  201. QM/MM study of CAL-B catalyzed ring-opening polymerization of β-lactam: role of water molecule on the reaction mechanism

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    Event date: 2015.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  202. Stereochemistry of propylene polymerization on C2 symmetric

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    Event date: 2015.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  203. 混合MC/MD反応法におけるMCサイクル-実時間対応に関する理論的研究:対向反応への応用

    鈴木雄一、竹中規雄、長岡正隆

    第18回理論化学討論会 

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    Event date: 2015.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:大阪大学   Country:Japan  

  204. 二次電池負極表面における固体電解液相間(SEI)膜形成機構の理論的研究

    竹中規雄、鈴木雄一、酒井裕史、Purushotham Uppula、長岡正隆

    第18回理論化学討論会 

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    Event date: 2015.5

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪大学   Country:Japan  

  205. シクロデキストリン触媒によるラクトン開環重合反応:MD法による開始反応の微視的構造解析

    伊藤祥子、高柳昌芳、長岡正隆

    第18回理論化学討論会 

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    Event date: 2015.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:大阪大学   Country:Japan  

  206. マクロ化学現象シミュレーションに向けた計算分子技術の構築-複合化学反応・立体特異性・集合体構造の分子制御-

    長岡正隆

    日本化学会第95春季年会 

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    Event date: 2015.3

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:船橋、千葉県   Country:Japan  

  207. シクロデキストリン触媒によるラクトン開環重合開始反応の反応物複合体構造:分子動力学的アプローチ

    伊藤祥子、高柳昌芳、長岡正隆

    日本化学会第95春季年会 

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    Event date: 2015.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:日本化学会第95春季年会   Country:Japan  

  208. 多孔性金属錯体一次元細孔」、におけるオリゴマーの非等方的拡散挙動の理論的解析

    高柳昌芳、植村卓史、北川進、長岡正隆

    日本化学会第95春季年会 

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    Event date: 2015.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:船橋、千葉県   Country:Japan  

  209. ナトリウムイオン電池の固体電解液相間(SEI)膜形成に対するフルオロエチレンカーボネートの微視的添加剤効果

    竹中規雄、鈴木雄一、酒井裕史、Purushotham Uppula、長岡正隆

    日本化学会第95春季年会 

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    Event date: 2015.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:船橋、千葉県   Country:Japan  

  210. Multiple oxygen entry pathways in globin proteins revealed by intrinsic pathway identification method International conference

    M.Takayanagi, M.Nagaoka

    11th International Conference of Computational Methods in Sciences and Engineering 

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    Event date: 2015.3

    Language:English   Presentation type:Oral presentation (general)  

    Country:Greece  

  211. Computational Molecular Technology towards Macroscopic Chemical Phenomena -Molecular Control of Complex Chemical Reactions, Stereospecificity and Aggregate Structures- International conference

    N.Nagaoka

    11th International Conference of Computational Methods in Sciences and Engineering 

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    Event date: 2015.3

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Greece  

  212. 複合化学反応シミュレーションによる立体・構造の制御に向けて International conference

    長岡正隆

    スーパーコンピュータワークショップ2015 

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    Event date: 2015.1

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:分子科学研究所   Country:Japan  

  213. タンパク質における緩和と反応の理解に向けた計算分子技術

    長岡正隆

    生体分子系量子化学計算の最前線 

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    Event date: 2015.1

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:理化学研究所/和光市   Country:Japan  

  214. 芳香族ポリアミド膜合成のアトミスティックシミュレーション:界面重合反応過程における単量体混合比率の膜構造への影響

    鈴木雄一,小谷野哲之,長岡正隆

    第28回分子シミュレーション討論会 

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    Event date: 2014.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:仙台市民会館   Country:Japan  

  215. 酸素分子の非部位特異的アロステリック効果によるヒトヘモグロビン四次構造平衡変化

    高柳昌芳,栗崎以久男, 長岡正隆

    第28回分子シミュレーション討論会 

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    Event date: 2014.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:仙台市民会館   Country:Japan  

  216. ナトリウムイオン電池における固体電解液相間(SEI)膜形成に対するフルオロエチレンカーボネートの添加剤効果

    酒井裕史, 竹中規雄, 鈴木雄一, Uppula Purushotham, 長岡正隆

    第28回分子シミュレーション討論会 

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    Event date: 2014.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:仙台市民会館   Country:Japan  

  217. Dual Approach to Vibrational Spectra in Solution:Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water International conference

    Y.Kitamura, N.Takenaka, Y.Koyano, M.Nagaoka

    XIXth International Workshop on Quantum Systems in Chemistry, Physics and Biology(QSCP2014) 

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    Event date: 2014.11

    Language:English   Presentation type:Poster presentation  

    Country:Taiwan, Province of China  

  218. On Electrolyte-Dependent Formation of Solid Electrolyte Interphase(SEI) Film in Lithium-Ion Batteries International conference

    N.Takenaka, M.Nagaoka

    XIXth International Workshop on Quantum Systems in Chemistry, Physics and Biology 

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    Event date: 2014.11

    Language:English   Presentation type:Poster presentation  

    Country:Taiwan, Province of China  

  219. Toward Controlling Complex Chemical Reactions in the "Molecular Aggregation States"-From Multiscale Simulation to Computational Molecular Technology- International conference

    M.Nagaoka

    XIXth International Workshop on Quantum Systems in Chemistry, Physics and Biology 

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    Event date: 2014.11

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  220. 複合化学反応の分子シミュレーション-第一原理シミュレーション~分子技術へ-

    長岡正隆

    第二回CUTEシンポジウム 

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    Event date: 2014.10

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:三重大学   Country:Japan  

  221. リチウムイオン電池における固体電解液相間(SEI)膜の形成シミュレーション

    竹中規雄、長岡正隆

    第二回CUTEシンポジウム 

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    Event date: 2014.10

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:三重大学   Country:Japan  

  222. 高酸素分圧下ヒトヘモグロビンに対する酸素分子の非部位特異的アロステリック効果

    高柳昌芳,栗崎以久男, 長岡正隆

    第二回CUTEシンポジウム 

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    Event date: 2014.10

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:三重大学   Country:Japan  

  223. Multiple oxygen entry pathways in T-state human hemoglobin revealed by intrinsic pathway identification method International conference

    M.Takayanagi, I.Kurisaki, M.Nagaoka

    Tenth Triennial Congress of the World Association of Theoretical and Computational Chemists 

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    Event date: 2014.10

    Language:English   Presentation type:Poster presentation  

    Country:Chile  

  224. Toward Controlling Complex Chemical Reactions in the "Molecular Aggregation States" -From Multiscale Simulation to Computational Mollecular Technology- International conference

    M.Nagaoka

    Tenth Triennial Congress of the World Association of Theoretical and Computational Chemists 

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    Event date: 2014.10

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Chile  

  225. Dual approach to vibrational spectra in solution: microscopic influence of hydrogen bonding to the state of motion of glycine in water International conference

    Y.Kitamura, N.Takenaka, Y.Koyano, M.Nagaoka

    Tenth Triennial Congress of the World Association of Theoretical and Computational Chemists 

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    Event date: 2014.10

    Language:English   Presentation type:Poster presentation  

    Country:Chile  

  226. カチオン分布がトロンビン-基質会合に及ぼす影響

    栗崎以久男,高柳昌芳,長岡正隆

    第52回日本生物物理学会年会 

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    Event date: 2014.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:札幌コンベンションセンター   Country:Japan  

  227. シクロデキストリンダイマー近傍におけるラクトンの配位構造とその反応性

    伊藤祥子,高柳昌芳,長岡正隆

    第8回分子科学会 

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    Event date: 2014.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:広島大学   Country:Japan  

  228. 高酸素分圧下におけるヒトヘモグロビンに対する酸素分子の非部位特異性アロステリック効果

    高柳昌芳,栗崎以久男, 長岡正隆

    第8回分子科学会 

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    Event date: 2014.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:広島大学   Country:Japan  

  229. Toward Controlling Complex Chemical Reactions in the Molecular Aggregation States -From Multiscale Simulation to Computational Mollecular Technology- International conference

    M.Nagaoka

    Japan-Russia Joint-Symposium on Chemical Theory for Complex Systems 

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    Event date: 2014.9

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Russian Federation  

  230. A Hybrid MC/MD Reaction Method with Rare Event-Driving Mechanism: Atomistic Realization of 2-Chlorobutane Racemization Process in DMS Solution International conference

    M.Nagaoka

    Molecular Complexity in Modern Chemistry(MCMC2014) 

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    Event date: 2014.9

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Russian Federation  

  231. Toward Controlling Complex Chemical Reactions in the "Molecular Aggregation States" -From Multiscale Simulation to Computational Molecular Technology- International conference

    M.Nagaoka

    Electronic Structure: Principles and Applications 2014 

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    Event date: 2014.7

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Spain  

  232. Statistical Approaches of Relaxations and Reactions in Proteins and Reactions International conference

    M.Nagaoka

    Prof. Maria Jose Calhorda Laboratory 

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    Event date: 2014.6

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Portugal  

  233. 二次電池電極SEI膜形成の分子論的解析

    長岡正隆

    第29回(平成26年度第1回)スパコンセミナー 

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    Event date: 2014.6

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:機械振興会館/東京   Country:Japan  

  234. リチウムイオン電池における固体電解液相間(SEI)膜形成の理論的解析

    竹中規雄,鈴木雄一, 酒井裕史,長岡正隆

    第17回理論化学討論会 

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    Event date: 2014.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  235. 溶液中振動スペクトルに対する双振動解析手法の開発

    北村勇吉,竹中規雄,小谷野哲之,長岡正隆

    第17回理論化学討論会 

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    Event date: 2014.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  236. T構造ヒトヘモグロビンにおける酸素分子侵入経路の理論的研究

    高柳昌芳,栗崎以久男, 長岡正隆

    第17回理論化学討論会 

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    Event date: 2014.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  237. グロビンタンパク質におけるリガンド侵入経路の理論的研究

    平尾昌吾,高柳昌芳,長岡正隆

    第17回理論化学討論会 

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    Event date: 2014.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  238. 芳香族ポリアミド膜の重合反応過程とナノ構造解析: 混合MC/MD 反応法の適用

    鈴木雄一, 小谷野哲之,長岡正隆

    第17回理論化学討論会 

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    Event date: 2014.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  239. マルチスケールシミュレーションを展開して進むマクロ化学現象の計算分子科学

    長岡正隆

    ポスト京に向けたTCCIインフォーマル研究会 

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    Event date: 2014.5

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:名古屋大学   Country:Japan  

  240. 分子凝集状態 の化学現象の取り扱い:Ab Initio QM/MM-MD 自由エネルギー勾配法から緩和と反応の統計的アプローチへ

    長岡正隆

    「異分野融合による新材料開発のための計算科学-光合成マンガンクラスター理論計算-」シンポジウム 

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    Event date: 2014.3

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:理化学研究所   Country:Japan  

  241. タンパク質における緩和と反応の統計的アプローチ

    長岡正隆

    九州大学大学院工学府物質科学工学特別講演 

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    Event date: 2014.1

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:九州大学   Country:Japan  

  242. タンパク質における緩和と反応の統計的アプローチ

    長岡正隆

    HPCI戦略プログラム分野1×分野2シンポジウムin 名大『「生体分子複合システムを計算する」-相互作用は何をもたらすのか-』 

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    Event date: 2013.12

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:名古屋大学   Country:Japan  

  243. Electrolyte-Dependent Characteristics of the Solid Electrolyte Interphase Film Formation in the Lithium-Ion Batteries International conference

    N.Takenaka, Y.Suzuki, H.Sakai, M.Nagaoka

    5th JCS international symposium on theoretical chemistry 

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    Event date: 2013.12

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  244. Multiple oxygen entry pathways in T-state human hemoglobin revealed by ensemble MD simulation International conference

    M.Takayanagi, I.Kurisaki, M.Nagaoka

    5th JCS international symposium on theoretical chemistry 

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    Event date: 2013.12

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  245. 2-Chlorobutane racemization process in DMF solution: Application of hybrid MC/MD reaction method International conference

    Y.Suzuki, T.Okamoto, N.Takenaka, M.Nagaoka

    5th JCS international symposium on theoretical chemistry 

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    Event date: 2013.12

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  246. Explicit solvent effects on vibrational spectra of glycine: Vibrational frequency analysis using analytical Hessian International conference

    Y.Kitamura, N.Takenaka, Y.Koyano, M.Nagaoka

    5th JCS international symposium on theoretical chemistry 

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    Event date: 2013.12

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  247. Spontaneous Conformational Change of the C-terminal Region of U1A Suggests a Combined Mechanism of Conformational-selection and Induced-fit in the U1A-RNA Molecular Recognition International conference

    I.Kurisaki, M.Takayanagi, M.Nagaoka

    5th JCS international symposium on theoretical chemistry 

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    Event date: 2013.12

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  248. A Hybrid MC/MD Reaction Method with Rare Event-Driving Mechanism: Atomistic Realization of 2-chlorobutane Racemization Process in DMF Solution International conference

    M.Nagaoka

    XVIIIth International Workshop on Quantum Systems in Chemistry, Physics and Biology 

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    Event date: 2013.12

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Brazil  

  249. 化学反応と分子シミュレーション-奇相分子の素反応から分子凝集状態の複合化学反応へ-

    長岡正隆

    第7回分子シミュレーションスクール-基礎から応用まで 

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    Event date: 2013.10

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:分子研   Country:Japan  

  250. T構造ヒトヘモグロビンにおける複数酸素分子侵入経路の理論的解析

    高柳昌芳,栗崎以久男, 平尾昌吾,長岡正隆

    第7回分子科学討論会 

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    Event date: 2013.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:京都テルサ   Country:Japan  

  251. Exploring Free-Energy Landscapes of Chemical Dynamics in Molecular Condensed States: Ab Initio QM/MM-MD Free-Energy Gradient (FEG) Method. International conference

    M.Nagaoka

    Asian Pacific Conference of Theoretical and Computational 

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    Event date: 2013.7

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Korea, Republic of  

  252. Vibrational Frequency Analysis with The Explicit Solvation Effect International conference

    Y.Kitamura, M.Nagaoka

    Asian Pacific Conference of Theoretical and Computational 

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    Event date: 2013.7

    Language:English   Presentation type:Poster presentation  

    Country:Korea, Republic of  

  253. 微視的溶媒和を考慮した溶液中振動数解析ルーチンの開発:中性型グリシン配座異性体への適用

    北村勇吉,竹中規雄,長岡正隆

    第16回理論化学討論会 

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    Event date: 2013.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福岡市健康づくりサポートセンター(あいれふ)   Country:Japan  

  254. タンパク質における緩和と反応の統計的アプローチ

    長岡正隆

    生物物質科学の展望 

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    Event date: 2013.1

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:分子科学研究所   Country:Japan  

  255. Multi-scale Simulation of Condensed-phase Reacting Systems

    M.Nagaoka

    The 2nd International Synposium on Large-scale Computional Science and Engineering 

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    Event date: 2012.11

    Language:English   Presentation type:Symposium, workshop panel (nominated)  

    Country:Japan  

  256. Exploring Free-Energy Landscapes of Chemical Dynamics in Molecular Condensed States: Ab Initio QM/MM-MD Free-Energy Gradient (FEG) Method International conference

    M.nagaoka

    7th International Meeting on Photodynamics and Related Aspects 

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    Event date: 2012.10

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Brazil  

  257. TMAO による分子クラウディング環境への蛋白質移相自由エネルギーの三次元描像

    優乙石,中田恭子,長岡正隆

    第50回日本生物物理学会 

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    Event date: 2012.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:名古屋大学   Country:Japan  

  258. ヒトヘモグロビンの複数酸素分子侵入経路の計算的解析

    高柳昌芳,栗崎以久男, 長岡正隆

    第50回日本生物物理学会 

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    Event date: 2012.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  259. A Molecular Mechanism of Induced-fit of U1A Protein

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    Event date: 2012.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  260. 蛋白質移相自由エネルギーの空間分布に与える溶質表面特性の影響:オスモライトによる分子クラウディング環境下の場合

    優乙石,中田恭子,長岡正隆

    第6回分子科学討論会 

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    Event date: 2012.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京大学   Country:Japan  

  261. 分子数適応階層型QM/MM-MD法による溶質-溶媒間相互作用の改善:グリシン水溶液への適用

    竹中規雄、北村勇吉、小谷野哲之、長岡正隆

    第6回分子科学討論会 

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    Event date: 2012.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京大学   Country:Japan  

  262. 微視的溶媒和を考慮した溶液中振動数解析ルーチンの開発:中性型グリシン配座異性体への適用

    北村勇吉、竹中規雄、小谷野哲之、長岡正隆

    第6回分子科学討論会 

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    Event date: 2012.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京大学   Country:Japan  

  263. ヒトヘモグロビン近傍および内部における酸素分子挙動の解析

    高柳昌芳,栗崎以久男, 長岡正隆

    第6回分子科学討論会 

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    Event date: 2012.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京大学   Country:Japan  

  264. Exploring Free-Energy Landscapes of Chemical Dynamics in Molecular Condensed States: Ab Initio QM/MM-MD Free-Energy Gradient (FEG) Method and Ensemble MD Method International conference

    M.Nagaoka

    XVIth International Workshop on Quantum Systems in Chemistry and Physics 

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    Event date: 2012.8

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Finland  

  265. Conformation change of U1A protein: molecular dynamics simulation study International conference

    I.Kurisaki, M.Takayanagi, M.Nagaoka

    The 16th International Annual Symposium on Computational Science and Engineering 

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    Event date: 2012.5

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Thailand  

  266. Space-Time Characteristics of the Protein Thermodynamic Quantities under the Cytoplasmic Condition of Extremophiles: Kirkwood-Buff Approach on the Preferential Hydration, Partial Molar Volume, and Transfer Free Energy

    I.Yu, K.Nakada, M.Nagaoka

    Multi-scale Simulation of Condensed-phase Reaction Systems 

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    Event date: 2012.5

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  267. Visualization of the Protein Transfer Free Energy: Toward the Microscopic Understanding of the Molecular Crowding Effect

    I.Yu, K.Nakada, M.Nagaoka

    Multi-scale Simulation of Condensed-phase Reaction Systems 

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    Event date: 2012.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  268. Implementation of AMBER-PAICS Interface

    T.Okamoto, T.Ishikawa, Y.Koyano, N.Yamamoto, K.Kuwata, M.Nagaoka

    Multi-scale Simulation of Condensed-phase Reaction Systems 

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    Event date: 2012.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  269. Computational Chemical Analysis of the Nanostructures of the Macromolecular Polymer Membranes

    Y.Suzuki, Y.Koyano, T.Okamoto, M.Nagaok

    Multi-scale Simulation of Condensed-phase Reaction Systems 

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    Event date: 2012.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  270. On the Smoothing of Free Energy Landscape of Neutral-Form Glycine Conformers in Aqueous Solution

    Y.Kitamura, N.Takenaka, Y.Koyano, M.Nagaoka

    Multi-scale Simulation of Condensed-phase Reaction Systems 

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    Event date: 2012.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  271. Conformational change of U1A protein: molecular dynamics simulation study

    I.Kurisaki, M.Takayanagi, M.Nagaoka

    Multi-scale Simulation of Condensed-phase Reaction Systems 

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    Event date: 2012.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  272. Computational Approach to the Optimization Method of the Reaction Pathway on the Free Energy Surface

    T.Asada, K.Sakurai, M.Nagaoka

    Multi-scale Simulation of Condensed-phase Reaction Systems 

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    Event date: 2012.5

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  273. 分子凝集状態で起こる反応や緩和を、今「計算化学」はどう捉えるか

    長岡正隆

    平塚シンポジウム 

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    Event date: 2012.3

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:神奈川大学湘南平塚キャンパス   Country:Japan  

  274. Exploring Free Energy Landscapes in Solution Chemical Reactions and Enzymatic Reactions: Ab Initio QM/MM-MD-Free Energy Gradient (FEG) Method International conference

    M.Nagaoka

    Pure and Applied Chemistry International Conference (PACCON2012)  

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    Event date: 2012.1

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Thailand  

  275. 自由エネルギー勾配法によるアンモニアイオン化過程の反応経路探索:ab initio QM/MM-MDシミュレーションにおける境界表現の重要性

    小谷野哲之、竹中規雄、北村勇吉、長岡正隆

    第25回分子シミュレーション討論会 

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    Event date: 2011.12

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京工業大学   Country:Japan  

  276. 第一原理QM/MM 法における効率的な長距離静電相互作用計算のための仮想点電荷エワルド法

    山田健太、麻田俊雄、古賀伸明、長岡正隆

    第25回分子シミュレーション討論会 

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    Event date: 2011.12

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京工業大学   Country:Japan  

  277. 芳香族ポリアミド膜のナノ構造に関する分子論的研究

    鈴木 雄一、小谷野 哲之、長岡 正隆

    第25回分子シミュレーション討論会 

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    Event date: 2011.12

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京工業大学   Country:Japan  

  278. 溶液中グリシンの自由エネルギー地形解析

    北村勇吉、竹中規雄、小谷野哲之、長岡正隆

    第25回分子シミュレーション討論会 

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    Event date: 2011.12

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東京工業大学   Country:Japan  

  279. アンサンブル分子動力学計算による溶液中グロビンタンパク質緩和過程の理論的研究

    高柳昌芳,平尾昌吾, 長岡正隆

    第34回溶液化学シンポジウム 

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    Event date: 2011.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  280. 自由エネルギー勾配法によるアンモニアイオン化過程の反応経路探索: QM/MM-MD 計算における境界表現の重要性

    小谷野哲之、竹中規雄、北村勇吉、長岡正隆

    第34回溶液化学シンポジウム 

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    Event date: 2011.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  281. 溶質分子の自由エネルギー地形平坦化―Ab initio QM/MM-MD自由エネルギー計算によるグリシン配座異性体の安定性―

    北村勇吉、竹中規雄、小谷野哲之、長岡正隆

    第34回溶液化学シンポジウム 

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    Event date: 2011.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:名古屋大学   Country:Japan  

  282. 分子数適応階層型QM/MM-MD 法による水和構造の理論的研究

    竹中規雄、小谷野哲之、北村勇吉、長岡正隆

    第25回分子シミュレーション討論会 

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    Event date: 2011.11 - 2011.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京工業大学   Country:Japan  

  283. Exploring Free Energy Landscapes in Solution Chemical Reactions and Enzymatic Reactions: Ab Initio QM/MMMD- International conference

    M.Nagaoka

    Applied Theory on Molecular Systems-ATOMS 2011 

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    Event date: 2011.11

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:India  

  284. Charge Response Kernel を用いたab initio QM/MM-MD 法による自由エネルギー最適化の理論的研究

    麻田 俊雄, 竹中 規雄, 小谷野 哲之, 長岡 正隆, 小関 史朗

    第5回分子科学討論会2011 

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    Event date: 2011.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:札幌コンベンションセンター   Country:Japan  

  285. 高静水圧が及ぼすアポミオグロビンの遠位水和体積変化:分子動力学法と連携するカークウッド‐バフ積分法による考察

    優乙石,中田恭子,長岡正隆

    第5回分子科学討論会2011 

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    Event date: 2011.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:札幌コンベンションセンター   Country:Japan  

  286. 水溶液中グリシン配座異性体の安定性 -Ab initio QM/MM-MD法による自由エネルギー地形の平坦化-

    北村勇吉、竹中規雄、小谷野哲之、長岡正隆

    第5回分子科学討論会2011 

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    Event date: 2011.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:札幌コンベンションセンター   Country:Japan  

  287. 芳香族アミド膜のナノ構造に関する分子論的考察

    鈴木 雄一、小谷野 哲之、長岡 正隆

    第5回分子科学討論会2011 

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    Event date: 2011.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:札幌コンベンションセンター   Country:Japan  

  288. 分子数順応階層型QM/MM-MD法による凝集分子系の理論的研究

    竹中 規雄、北村 勇吉、小谷野 哲之、長岡 正隆

    第5回分子科学討論会201 

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    Event date: 2011.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:札幌コンベンションセンター   Country:Japan  

  289. FMO-QM/MM 分子動力学シミュレーションに向けた AMBER-PAICS インターフェイスの開発

    岡本 拓也, 小谷野 哲之, 石川 岳志, 桑田 一夫, 長岡 正隆

    第5回分子科学討論会2011 

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    Event date: 2011.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:札幌コンベンションセンター   Country:Japan  

  290. 水和鉄による過酸化水素の解離反応: 反応経路の自由エネルギー解析

    山本典史,古賀伸明,長岡正隆

    第5回分子科学討論会2011 

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    Event date: 2011.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:札幌コンベンションセンター   Country:Japan  

  291. 摂動アンサンブルMD法による光解離MbCOの初期緩和過程の高分解能解析

    高柳昌芳,長岡正隆

    第49回日本生物物理学会 

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    Event date: 2011.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:兵庫県立大学   Country:Japan  

  292. 高圧が誘起するタンパク質周囲の水和体積変化:分子動力学シミュレーションと組み合わせたカークウッド‐バフ法によるアプローチ

    優乙石、中田恭子、長岡正隆

    第49回日本生物物理学会 

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    Event date: 2011.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:兵庫県立大学   Country:Japan  

  293. 計算機シミュレーションによるアロステリック相互作用伝達メカニズムの研究

    栗崎以久男,高柳昌芳,長岡正隆

    第49回日本生物物理学会 

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    Event date: 2011.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:兵庫県立大学   Country:Japan  

  294. Ab Initio QM/MM-MD-Free Energy Gradient (FEG) Method: Free Energy Landscape of Glycine Isomerization International conference

    M.Nagaoka

    XVIth International Workshop on Quantum Systems in Chemistry and Physics 

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    Event date: 2011.9

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  295. High Precision Analysis of the Incipient Structural and Vibrational Relaxation Process of Photolyzed Carbonmonoxy Myoglobin by Perturbation Ensemble Molecular Dynamics Method International conference

    M.Takayanagi, M.Nagaoka

    14th Asian Chemical Congress(14 ACC) 

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    Event date: 2011.9

    Language:English   Presentation type:Poster presentation  

    Country:Thailand  

  296. Ab Initio QM/MM-MD-Free Energy Gradient(FEG) Method:Free Energy Landscape of Glycine Isomerization International conference

    M.Nagaoka

    14th Asian Chemical Congress(14 ACC) 

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    Event date: 2011.9

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Thailand  

  297. Free Energy Landscape of Glycine Isomerization in Aquesous Solution: Application of ab Initio QM/MM MD-Free Energy Gradient (FEG) Method International conference

    M.Nagaoka, N.Takenaka, Y.Kitamura

    Ninth Triennial Congress of the World Association of Theoretical and Computationak Chemists(WATOC2011) 

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    Event date: 2011.7

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Spain  

  298. Theoretical Investigation of Inhibition Mechanism in Trypsin-BPTI Using ab Initio QM/MM-MD Simulation International conference

    T.Asada, N.Takenaka, S.Koseki, M.Nagaoka

    Ninth Triennial Congress of the World Association of Theoretical and Computationak Chemists(WATOC2011) 

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    Event date: 2011.7

    Language:English   Presentation type:Poster presentation  

    Country:Spain  

  299. Incipient Structural Relaxation Process of Photolyzed Caebonmonoxy myoglobin:Statistical Analysis by Perturbation Ensemble Method International conference

    M.Takayanagi, M.Nagaoka

    Ninth Triennial Congress of the World Association of Theoretical and Computationak Chemists(WATOC2011) 

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    Event date: 2011.7

    Language:English   Presentation type:Poster presentation  

    Country:Spain  

  300. Ab initio QM/MM-MD法による中性型グリシン配座異性体の自由エネルギー地形

    北村勇吉,竹中規雄,長岡正隆

    第14回理論化学討論会 

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    Event date: 2011.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:岡山大学   Country:Japan  

  301. 化学反応のマルチスケールシミュレーション

    長岡正隆

    計算数理工学フォーラム 

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    Event date: 2011.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:愛知工業大学本山キャンパス   Country:Japan  

  302. タンパク質部分モル体積のダイナミクス及び空間分布に及ぼす高静水圧の影響: 時間分解カークウッド‐バフ法による考察

    優乙石、中田恭子、長岡正隆

    日本化学会第91春季年会 

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    Event date: 2011.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:神奈川大学横浜キャンパス   Country:Japan  

  303. Ammonia dissolution process into water: An approach by the free energy gradient method. International conference

    Masataka Nagaoka

    The International Chemical Congress of Pacific Basin Societies(Pacifichem 2010) 

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    Event date: 2010.12

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:United States  

  304. 芳香族アミド膜の重合反応過程に関する理論的研究

    鈴木雄一,小谷野哲之,長岡正隆

    第24回分子シミュレーション討論会 

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    Event date: 2010.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福井県県民ホール   Country:Japan  

  305. テトラヒドロフラン(THF)溶媒中におけるメチルリチウム会合状態の自由エネルギー的安定性

    杉山孝行、太田雄介、長岡正隆

    第24回分子シミュレーション討論会 

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    Event date: 2010.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福井県県民ホール   Country:Japan  

  306. Ab initio QM/MM-MD法による水溶液中グリシン配座異性体の自由エネルギー的安定性

    北村勇吉,竹中規雄,長岡正隆

    第24回分子シミュレーション討論会 

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    Event date: 2010.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福井県県民ホール   Country:Japan  

  307. 光解離MbCOにおけるclamshell rotationの高分解能解析

    高柳昌芳,長岡正隆

    第24回分子シミュレーション討論会 

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    Event date: 2010.11

    Language:Japanese   Presentation type:Poster presentation  

    Venue:福井県県民ホール   Country:Japan  

  308. 補償溶質エクトインによる蛋白質構造安定化の分子機構:分子動力学シミュレーション法による微視的理解

    優乙石、中田恭子、長岡正隆

    第11回極限環境生物学会年会 

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    Event date: 2010.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:京都大学宇治キャンパス   Country:Japan  

  309. 生体高分子の分子動力学シミュレーション― 現状と展望 ―

    長岡正隆

    岡山大・立命館大共催研究会 力学と統計力学のはざま 

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    Event date: 2010.9

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:立命館大学   Country:Japan  

  310. 高静水圧によるタンパク質部分モル体積減少の分子動力学的描像: 時間分解カークウッド‐バフ法による考察

    優乙石、中田恭子、長岡正隆

    第48回生物物理学会年会 

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    Event date: 2010.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:東北大学 川内キャンパス   Country:Japan  

  311. 凝集系化学反応の理論的展開‐QM/MM法と自由エネルギー勾配法‐

    長岡正隆

    第106回触媒討論会 

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    Event date: 2010.9

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:山梨大学甲府キャンパス   Country:Japan  

  312. QM/MM法を用いたTrypsin-BPTIにおける触媒反応経路最適化に関する理論的研究

    麻田俊雄,竹中規雄,小谷野哲之,長岡正隆,小関史朗

    第4回分子科学討論会 

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    Event date: 2010.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:大阪大学   Country:Japan  

  313. 自由エネルギー勾配法による水溶液中アンモニアイオン化過程の反応経路探索: 分極効果の重要性

    小谷野哲之、竹中規雄、長岡正隆

    第4回分子科学討論会 

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    Event date: 2010.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪大学   Country:Japan  

  314. 自由エネルギー面上での水溶液中グリシンの分子内プロトン移動の反応経路探索

    竹中規雄、小谷野哲之、北村勇吉、麻田俊雄、長岡正隆

    第4回分子科学討論会 

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    Event date: 2010.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪大学   Country:Japan  

  315. アポミオグロビン部分モル体積のダイナミクスおよび空間分布に及ぼす高静水圧の影響:時間分解カークウッド-バフ積分法による考察

    優乙石、中田恭子、長岡正隆

    第4回分子科学討論会 

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    Event date: 2010.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪大学   Country:Japan  

  316. QM/MM法におけるQM電子分布を再現する点電荷分布評価法

    山田健太、小谷野哲之、岡本拓也、麻田俊雄、古賀伸明、長岡正隆

    第4回分子科学討論会 

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    Event date: 2010.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:大阪大学   Country:Japan  

  317. 摂動アンサンブルMD法による一酸化炭素リガンド解離ミオグロビンに生じるclamshell rotationの高分解能解析

    高柳昌芳,長岡正隆

    第4回分子科学討論会 

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    Event date: 2010.9

    Language:Japanese   Presentation type:Poster presentation  

    Venue:大阪大学   Country:Japan  

  318. 水溶液中グリシンの分子内プロトン移動反応に関する理論的研究

    竹中規雄、小谷野哲之、北村勇吉、麻田俊雄、長岡正隆

    第13回理論化学討論会 

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    Event date: 2010.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:北海道大学   Country:Japan  

  319. 自由エネルギー勾配法による水溶液中アンモニアイオン化過程の反応経路探索

    小谷野哲之、竹中規雄、長岡正隆

    第13回理論化学討論会 

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    Event date: 2010.5

    Language:Japanese   Presentation type:Poster presentation  

    Venue:北海道大学   Country:Japan  

  320. Computational Chemical Studies Toward Dealing with Protein Functions - Turning around Myoglobin - International conference

    Pure and Applied Chemistry International Conference 2010(PACCON 2010)(Ubon Ratchathani/Thailand) 

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    Event date: 2010.1

    Language:English   Presentation type:Oral presentation (invited, special)  

  321. An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital International conference

    The Fourth Asian Pacific Conference of Theoretical & Computational Chemistry(Port Dickson/Malaysia) 

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    Event date: 2009.12

    Language:English   Presentation type:Poster presentation  

  322. Anisotropic Relaxation Pathway of Excess Energy of Photolyzed MbCO by Perturbation Ensemble Method International conference

    The Fourth Asian Pacific Conference of Theoretical & Computational Chemistry(Dickson/Malaysia) 

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    Event date: 2009.12

    Language:English  

  323. アンサンブルMD法によるグロビンタンパク質緩和過程の統計的解析

    高柳 昌芳,長岡 正隆

    分子科学を基盤とした生命活動への理論的アプローチ(大阪大学) 

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    Event date: 2009.12

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  324. 溶液化学反応のための半経験的分子軌道法の最適手法: ポテンシャル面と電荷分布

    竹中規雄、小谷野哲之、長岡正隆

    第23回分子シミュレーション討論会(名古屋市中小企業振興会館) 

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    Event date: 2009.11

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  325. 溶液化学反応のための半経験的分子軌道法の最適手法II: QM/MM間静電相互作用の再現性

    小谷野哲之、竹中規雄、長岡正隆

    第23回分子シミュレーション討論会(名古屋市中小企業振興会館) 

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    Event date: 2009.11

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  326. グロビンタンパク質緩和過程の統計的解析:大規模分散フレームワークHadoopによる超多並列MD計算の実行とその応用

    高柳 昌芳、大槻 進、長岡 正隆

    第23回分子シミュレーション討論会(名古屋市中小企業振興会館) 

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    Event date: 2009.11

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  327. 溶質分子エネルギー緩和過程における溶媒熱障壁について

    岡本拓也、長岡正隆

    第3回分子科学討論会 

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    Event date: 2009.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  328. Trypsine-BPTIにおける自由エネルギー面上でのアシル化反応に関する理論的解析

    麻田俊雄,竹中規雄,小谷野哲之,長岡正隆,小関史朗

    第3回分子科学討論会 

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    Event date: 2009.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  329. 自由エネルギー勾配法によるアンモニアイオン化反応の理論的研究

    小谷野哲之、竹中規雄、長岡正隆

    第3回分子科学討論会 

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    Event date: 2009.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  330. 光解離MbCOヘム近傍領域への非等方的余剰エネルギー緩和過程の理論的研究

    高柳 昌芳,大槻 進,長岡 正隆

    第3回分子科学討論会 

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    Event date: 2009.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  331. 部分モル体積の空間分布から見たタンパク質変性:カークウッド‐バフ積分法による考察

    優乙石、長岡正隆

    第3回分子科学討論会 

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    Event date: 2009.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  332. FEG-NEB法による水溶液中グリシン異性化反応に関する理論的研究

    竹中規雄、麻田俊雄、 小谷野哲之、長岡正隆

    第3回分子科学討論会 

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    Event date: 2009.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  333. Toward absolute reaction rate theory in solution via free energy gradient method with extensive QM/MM molecular dynamics simulations

    The 3rd Japan-Czech-Slovak symposium on Theoretical and Computational Chemistry (Bratislava/Slovak) 

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    Event date: 2009.9

    Language:English   Presentation type:Oral presentation (general)  

  334. MbCO光解離直後に生じる非等方的緩和過程の高分解能解析

    高柳 昌芳、 長岡 正隆

    第12回理論化学討論会(東京大学) 

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    Event date: 2009.5

    Language:Japanese   Presentation type:Oral presentation (general)  

  335. 表面Kirkwood-Buff積分法によるタンパク質部分モル体積不変性の微視的理解

    優乙石、長岡正隆

    第12回理論化学討論会(東京大学) 

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    Event date: 2009.5

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  336. Toward Absolute Reaction Rate Theory In Solution Via Free Energy Gradient Method With Extensive Molecular Dynamics Simulations International conference

    ANSCSE13 (Annual Symposium on Computational Science and Engineering) (Bangkok/Thailamd) 

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    Event date: 2009.3

    Language:English   Presentation type:Oral presentation (invited, special)  

  337. 化学反応と分子シミュレーション

    長岡正隆

    第2回分子シミュレーションスクール 

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    Event date: 2008.12

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  338. 凝集系化学反応とポテンシャル関数

    長岡正隆

    第22回分子シミュレーション討論会 

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    Event date: 2008.11

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  339. 水溶液中アンモニアの微視的反応機構に関する理論的研究

    小谷野哲之、竹中規雄、長岡正隆

    第22回分子シミュレーション討論会 

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    Event date: 2008.11

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

    自由エネルギー勾配法とQM/MM-MD計算とを組み合わせ、水溶液中アンモニアイオン化反応に対して適用した。反応座標に対する自由エネルギープロファイルを求め、溶質分子対の全自由度を考慮した活性化及び反応自由エネルギーを見積もった。

  340. QM/MM-MD計算の結果に基いた、溶液分子の電荷分布の評価法とそのダイナミクス

    山田健太、麻田俊夫、長岡正隆、古賀伸明

    第2回分子科学討論会 

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    Event date: 2008.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  341. COリガンド光解離後に生じるヘモグロビンサブユニット構造変形の理論的解析

    岩橋知令、高柳昌芳、長岡正隆

    第2回分子科学討論会 

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    Event date: 2008.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

    ヘモグロビンのアロステリック機構発現の解明への端緒として、ヘモグロビンサブユニットにおけるリガンドCO分子解離過程を分子動力学計算によりシミュレートし解析を行った。解析に統計的手法を用いる摂動アンサンブルMDを実行することにより、微小な構造変形を検出した。

  342. アンモニアイオン化反応の水和構造変化に関する理論的研究

    小谷野哲之、竹中規雄、長岡正隆

    第2回分子科学討論会 

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    Event date: 2008.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

    水溶液中アンモニア分子のイオン化反応に関して自由エネルギーを行った。また、周囲の溶媒水分子群の有無による振動数シフトを調査した。溶質分子対の差電子密度や溶媒水分子群が形成する静電ポテンシャルから振動数シフトの原因について検討した。

  343. Absolute Reaction Rates in Solution via Free Energy Gradient Method with Molecular Dynamics Simulations International conference

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    Event date: 2008.9

    Language:English   Presentation type:Oral presentation (general)  

  344. Adsorption State and Behavior of Small Molecules in Nanochanneled Metal-Organic Frameworks: An Electronic State Calculation International conference

    World Association of Theoretical and Computational Chemists 2008 

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    Event date: 2008.9

    Language:English   Presentation type:Poster presentation  

    In this study, we applied electronic state (ES) calculation to a microporous MOF, [Cu2(pzdc)2(pyz)]n (pzdc: pyrazine-2,3-dicarboxylate, pyz: pyrazine) which is called CPL-1 (coordination polymer 1 with pillared layer structure), and investigated a microscopic origin of its unique characteristics after adsorbing gas O2 and C2H2 molecules.

  345. Microscopic Hydration Mechanism in the Ammonia Dissolution Process: Importance of the Solute QM Polarization International conference

    World Association of Theoretical and Computational Chemists 2008 

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    Event date: 2008.9

    Language:English   Presentation type:Poster presentation  

    So far, the ammonia (NH3) dissolution process into liquid water has been studied by several groups not only experimentally but also theoretically since it is recognized very important from the viewpoints of the atmospheric chemistry and its industrial applications. We have investigated the NH3 hydration process from the vapor phase to the water liquid phase across the liquid-vapour interface using the combined quantum mechanical/molecular mechanical (QM/MM) method which can represent the solute

  346. On the Intermolecular Energy Transfer around Vibrationally Excited Hydrogen Fluoride in Aqueous Solution: A Molecular Dynamics Simulation Study International conference

    World Association of Theoretical and Computational Chemists 2008 

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    Event date: 2008.9

    Language:English   Presentation type:Poster presentation  

  347. MbCOリガンド光解離により生じる局所構造変化の理論的研究

    高柳 昌芳, 岩橋 知令 , 長岡 正隆

    第3回計算科学フロンティアフォーラム 

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    Event date: 2008.9

    Language:Japanese   Presentation type:Poster presentation  

    本発表では、一酸化炭素結合型ミオグロビン(MbCO)のリガンド光解離後に生じる局所的な構造変化の様子を分子動力学シミュレーションにより解析した。その結果、励起直後に生じる構造変化の様子を残基単位で明らかにできた。

  348. 金属-有機ミクロ孔物質における分子吸着状態に関する計算科学的研究

    太田雄介、人見晴子、長岡正隆

    第3回計算科学フロンティアフォーラム 

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    Event date: 2008.9

    Language:Japanese   Presentation type:Poster presentation  

    本発表では、金属-有機ミクロ孔物質の一種であるCPL-1結晶における小分子吸着状態を、幾つかの計算科学的アプローチを通して得られた結果を報告する。また、別の結晶であるCPL-2に関する電子状態計算を通して得られた結果も合わせて報告・議論する予定である。

  349. 自由エネルギー勾配法による水溶液中アンモニアイオン化反応に関する理論的研究

    中川幸紀, 小谷野哲之, 竹中規夫, 長岡正隆

    日本化学会第88春季年会 

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    Event date: 2008.3

    Language:Japanese   Presentation type:Poster presentation  

    電荷分布等のab initioデータを再現するように、半経験的PM3パラメータの最適化を行った。さらに、QM/MM-MD計算と自由エネルギー勾配法により、水溶液中アンモニアのイオン化反応の溶質分子対の構造最適化を行い、微視的な水和構造を明らかにした。

  350. 表面Kirkwood-Buff法による補償溶質エクトイン選択的排除の分子論的理解

    優 乙石 長岡正隆

    日本化学会第88春季年会 

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    Event date: 2008.3

    Language:Japanese   Presentation type:Poster presentation  

    エクトインは、熱や塩から蛋白質の立体構造を保護する事が知られている。我々は、分子動力学法と表面カークウッド-バフ法を用い、エクトイン添加による溶媒分布の変化を解析し、タンパク質とペプチド表面上における選択的水和の発現機構を、分子レベルで調査した。

  351. アンモニア溶解過程の微視的水和機構:溶質QM分極とファンデル・ワールス相互作用のハイブリッド表現の重要性

    竹中規雄、小谷野哲之、中川幸紀、長岡正隆

    日本化学会第88春季年会 

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    Event date: 2008.3

    Language:Japanese   Presentation type:Poster presentation  

    アンモニア(NH3)分子の水への溶解過程は大気化学的に重要である。本研究では、M-PM3法による半経験的QM/MM分子動力学法シミュレーションを用いて、NH3分子の微視的な水和過程について調査し、実験結果及び過去の計算結果との比較を試みる。

  352. Toward Understanding Protein Functions: A Computational Chemical Approach

    Joint Symposium of "5th Japan-Chaina Crossover Science Symposium(JCCSS5) 

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    Event date: 2008.2

    Language:English   Presentation type:Oral presentation (invited, special)  

  353. Theoretical Study on Small Molecules Adsorption in Metal-Organic Frameworks II: A Molecular Mechanical and Monte Carlo Study

    Third International Symposium on Chemistry of Coordination Space -ISCCS 2007- 

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    Event date: 2007.12

    Language:English   Presentation type:Poster presentation  

  354. Theoretical Study on Small Molecules Adsorption in Metal-Organic Frameworks I: An Electronic State Calculation

    Third International Symposium on Chemistry of Coordination Space -ISCCS 2007- 

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    Event date: 2007.12

    Language:English  

  355. アンモニアイオン化反応の微視的機構に関する理論的研究

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    Event date: 2007.11

    Language:Japanese   Presentation type:Poster presentation  

  356. 有機溶媒中におけるメチルリチウムの会合状態に関する理論的研究

    太田雄介、人見晴子、岡本拓也、長岡正隆

    第21回分子シミュレーション討論会 

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    Event date: 2007.11

    Language:Japanese   Presentation type:Oral presentation (general)  

  357. COリガンド光解離により誘起されるヘモグロビンサブユニット構造変形の理論的解析

    岩橋知令、高柳昌芳、長岡正隆

    第21回分子シミュレーション討論会 

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    Event date: 2007.11

    Language:Japanese   Presentation type:Poster presentation  

  358. 光解離MbCOにおけるグロビン部内余剰振動エネルギー緩和経路の理論的研究

    高柳昌芳、岩橋知令、長岡正隆

    第21回分子シミュレーション討論会 

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    Event date: 2007.11

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  359. Molecular Theoretical Understanding of the Stabilization Effect of Compatible Solute Ectoine on the Structure and Reactivity of Proteins

    The 67th Okazaki Conference Molecular Science and Chemical Biology of Biomolecular Function 

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    Event date: 2007.11

    Language:English   Presentation type:Poster presentation  

  360. Anisotropic Structural Expansion of Photodissociated MbCO: Theoretical Analysis via Ensemble Perturbation Method

    The 67th Okazaki Conference Molecular Science and Chemical Biology of Biomolecular Function 

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    Event date: 2007.11

    Language:English   Presentation type:Poster presentation  

  361. Microscopic Understanding of Preferential Exclusion of Compatible Solute Ectoine: Surficial Kirkwood-Buff Approach International conference

    The 3rd Asian Pacific Conference on Theoretical & Computational Chemistry 

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    Event date: 2007.9

    Language:English   Presentation type:Poster presentation  

  362. Anisotropic Structural Expansion of Photodissociated MbCO: Analysis via Ensemble Perturbation Method International conference

    The 3rd Asian Pacific Conference on Theoretical & Computational Chemistry 

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    Event date: 2007.9

    Language:English   Presentation type:Poster presentation  

  363. Structural Optimization of Ammonia Ionization Process in Aqueous Solution via Free Energy Gradient Method International conference

    The 3rd Asian Pacific Conference on Theoretical & Computational Chemistry 

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    Event date: 2007.9

    Language:English   Presentation type:Poster presentation  

  364. Free Energy Gradient Method:Statistically Studying densed-State Chemistry with Molecular Dynamics Simulations

    The 3rd Asian Pacific Conference on Theoretical & Computational Chemistry 

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    Event date: 2007.9

    Language:English   Presentation type:Oral presentation (invited, special)  

  365. 自由エネルギー勾配法による溶質分子の構造最適化:溶媒分子の動的効果

    小谷野哲之、竹中規雄、中川幸紀、長岡正隆

    第1回分子科学討論会 

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    Event date: 2007.9

    Language:Japanese   Presentation type:Poster presentation  

  366. MbCOリガンド光解離過程に伴うヘム振動緩和経路の理論的研究

    高柳昌芳、岩橋知令、長岡正隆

    第1回分子科学討論会 

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    Event date: 2007.9

    Language:Japanese   Presentation type:Oral presentation (general)  

  367. エクトイン水溶液中のタンパク質および小ペプチド表面における選択的水和の微視的描像

    優乙石、長岡正隆

    第1回分子科学討論会 

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    Event date: 2007.9

    Language:Japanese   Presentation type:Poster presentation  

  368. Statistically Studying Condensed-State Chemistry with Molecular Dynamics Simulations

    International Symposium on “ Molecular Theory for Real Systems" 

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    Event date: 2007.7

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  369. エクトイン水溶液中のタンパク質表面における選択的水和発現機構の分子論的考察

    第10回理論化学討論会 

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    Event date: 2007.5

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

    エクトインは、熱や塩から蛋白質の立体構造を保護する事が知られている。我々は、分子動力学法を用い、エクトイン添加による溶媒分布の変化を解析し、タンパク質表面上における水分子の選択的水和の発現機構を分子レベルで調査した。

  370. アンモニアイオン化反応における水和構造変化とエネルギー的安定性の解析

    第10回理論化学討論会 

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    Event date: 2007.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

    水溶液中アンモニア分子のイオン化反応における遷移状態に対して基準振動解析を行った。また、周囲の溶媒水分子群が存在しない場合についての解析も同様に行った。これらの結果の比較から、溶媒の有無による振動数シフトに与える影響について検討した。

  371. リガンド光解離により生じるMbCO構造変形の理論的解析

    第10回理論化学討論会 

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    Event date: 2007.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

    CO結合型ミオグロビンの光励起後の非等方的構造変形を調査すべく励起MDと非励起MDを数百本実行するアンサンブル摂動法を実行し解析を行った。その結果、ヘム平面に垂直な方向に大きな非等方的変形が生じ、それに関連した余剰エネルギー緩和が生じることが示された。

  372. 凝集反応系における分子熱浴の励起・緩和過程の取り扱い

    第10回理論化学討論会 

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    Event date: 2007.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

    凝集系において振動励起された溶質分子周囲には、非等方的な場が形成されている。熱浴を分子論に基づいて定式化し、多原子溶質分子のダイナミクスに関連した熱浴の空間的構造とその時間変化について考察した。

  373. 多孔性配位高分子結晶CPL-1に対する酸素分子吸蔵に関する理論的研究

    第10回理論化学討論会 

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    Event date: 2007.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

    本研究では理論計算を適用し、酸素分子吸着後の多孔性配位高分子CPL-1の微視的起源を調査することを目的としている。特に、MM的構造最適化およびGCMC解析により得られた結果と実験的に観測された酸素吸蔵過程との比較検討を試みる。

  374. アンモニア溶解過程の微視的水和機構に関する理論的研究

    竹中規雄、小谷野哲之、中川幸紀、長岡正隆

    日本化学会第87春季年会 

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    Event date: 2007.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

    アンモニア(NH3)分子の水への溶解過程は、実験・理論両面で研究されてきた。本研究では、量子力学(QM)/分子力学(MM)-MDシミュレーションを用いて、NH3分子が気相から水相へと気液界面を横切るときの微視的な水和過程について調査した。

  375. タンパク質表面における補償溶質エクトイン選択的排除の理論的考察

    優乙石、長岡正隆

    日本化学会第87春季年会 

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    Event date: 2007.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

    エクトインは、熱や塩から蛋白質の立体構造を保護する事が知られている。我々は、分子動力学法を用い、エクトイン添加による溶媒分布の変化を解析し、タンパク質表面上におけるエクトインの選択的排除の発現機構を分子レベルで調査した。

  376. MbCO光解離過程に伴う非等方的構造変化の高分解能解析

    高柳昌芳、奥村博人、長岡正隆

    第2回計算科学フロンティアフォーラム 

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    Event date: 2007.2

    Language:Japanese   Presentation type:Poster presentation  

  377. 結晶中および有機溶媒中メチルリチウムの会合状態に関する理論的研究

    太田雄介、人見晴子、出村彰光、岡本拓也、長岡正隆

    第2回計算科学フロンティアフォーラム 

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    Event date: 2007.2

    Language:Japanese   Presentation type:Poster presentation  

  378. Theoretical Study on Methyllithium Clusters in BCC Crystal and in Organic Solution

    Second International Symposium on Chemistry of Coordination Space - ISCCS 2006 - 

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    Event date: 2006.12

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

    Alkyllithiums are organometallic reagents that are not only strong bases but also very useful compounds in organic synthesis, as they form an important group of nucleophilic reagents. The purpose of this study is to understand the origin of the difference inbetween the structure of methyllithium in isolation and that in crystal, comparing them to the previous experimental and the present calculational results. Further, considering these results, we also discuss about the methyllithium cluste

  379. Theoretical Study on Methyllithium Clusters in BCC Crystal and in Organic Solution

    Second International Symposium on Chemistry of Coordination Space - ISCCS 2006 - 

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    Event date: 2006.12

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    Recently, metal-organic microporous materials (MOMs) have attracted a wide scientific attention owing to their unusual structures and interesting properties. In this study, we applied theoretical treatments to an MOM, called CPL-1, and investigated a microscopic origin of its unique characteristics after adsorbing gas O2 molecules.

  380. アンサンブル摂動法によるCOリガンド光解離に伴う単量体ヘモグロビンサブユニット構造変形の解析

    岩橋知令、高柳昌芳、長岡正隆

    第20回分子シミュレーション討論会 

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    Event date: 2006.11

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

    単量体ヘモグロビンサブユニットにおけるリガンドCO分子解離過程を分子動力学(MD)計算によりシミュレートし解析を行う。解析手法として「アンサンブル摂動法」を適用し、リガンド解離により生じる微小変形を検出する。

  381. アンサンブル摂動法によるMbCO光解離に伴う局所構造変形の解析

    高柳昌芳、奥村博人、長岡正隆

    第20回分子シミュレーション討論会 

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    Event date: 2006.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

    CO結合型ミオグロビンの光励起後の構造変形を調査すべく励起MDと非励起MDを数百本実行するアンサンブル摂動法を実行し解析を行った。その結果、ヘムの変形にともなうヘリックスの変位が高い精度で算出できた。

  382. アンモニア水溶液におけるNH4+-OH-対の水和構造の解析

    中川幸紀、小谷野哲之、長岡正隆

    第20回分子シミュレーション討論会 

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    Event date: 2006.11

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

    水溶液中アンモニア分子のイオン化反応におけるイオン化状態に対して、レナード・ジョーンズパラメータを決定し、自由エネルギー勾配法によってその安定状態の構造最適化を実行した。さらに、得られた構造に対して基準振動解析を行い、その性質を調べた。

  383. アンモニアイオン化反応の遷移状態に及ぼす溶媒効果の研究

    小谷野哲之、竹中規雄、中川幸紀、長岡正隆

    第20回分子シミュレーション討論会 

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    Event date: 2006.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

    水溶液中アンモニア分子のイオン化反応における遷移状態に対して基準振動解析を行った。また、周囲の溶媒水分子群が存在しない場合についての解析も同様に行った。これらの結果の比較から、溶媒の有無による振動数シフトに与える影響について検討した。

  384. 水溶液中アンモニアのイオン化反応の遷移状態における基準振動解析

    小谷野哲之・竹中規雄・中川幸紀・長岡正隆

    分子構造総合討論会2006 

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    Event date: 2006.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  385. 結晶中および有機溶媒中におけるメチルリチウム構造に関する理論的研究

    太田雄介・人見晴子・出村彰光・岡本拓也・長岡正隆

    分子構造総合討論会2006 

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    Event date: 2006.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  386. 補償溶質エクトイン水溶液中のタンパク質溶媒和構造に関する分子論的考察

    優乙石・神藤洋一・長岡正隆

    分子構造総合討論会2006 

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    Event date: 2006.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  387. アンモニア水和過程における分極効果に関する理論的研究

    竹中規雄・小谷野哲之・中川幸紀・長岡正隆

    分子構造総合討論会2006 

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    Event date: 2006.9

    Language:Japanese  

  388. MbCO光解離過程に伴う非等方的構造変化の高分解能解析:分子動力学計算

    高柳昌芳・奥村博人・岩橋知令・長岡正隆

    分子構造総合討論会2006 

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    Event date: 2006.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  389. 配位高分子CPL1結晶における酸素吸蔵に関する理論的研究

    人見春子・太田雄介・中川幸紀・長岡正隆

    分子構造総合討論会2006 

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    Event date: 2006.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  390. Transition state optimization of ammonia ionization process in aqueous solution via free energy gradient method

    The XIIth International Congress of Quantum Chemistry 

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    Event date: 2006.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  391. Solvation dynamics in vibrational cooling process

    The XIIth International Congress of Quantum Chemistry 

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    Event date: 2006.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  392. theoretical study on methyllithium structure in BCC crystal

    The XIIth International Congress of Quantum Chemistry 

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    Event date: 2006.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  393. Theoretical study on the stabilities of N-terminal partial chains from apo-myoglobin

    The XIIth International Congress of Quantum Chemistry 

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    Event date: 2006.5

    Language:English  

  394. Theoretical study on effect of ectoine addition on the dynamics of bio-macromolecules and their hydration water

    The XIIth International Congress of Quantum Chemistry 

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    Event date: 2006.5

    Language:English   Presentation type:Poster presentation  

  395. Pt(111)表面上のCO酸化反応速度の外部変数依存性

    小谷野哲之、竹中則雄、長岡正隆

    第19回分子シミュレーション討論会 

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    Event date: 2005.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  396. 配位高分子CPL1結晶における酸素吸蔵状態のGCMC解析

    太田雄介・人見晴子・長岡正隆・松田亮太郎・北川進

    第19回分子シミュレーション討論会 

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    Event date: 2005.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  397. MbCO振動緩和過程における非等方的熱拡散の解析

    高柳昌芳・奥村博人・長岡正隆

    第19回分子シミュレーション討論会 

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    Event date: 2005.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  398. 有機溶媒中メチルリチウムの会合状態に関する理論的研究

    人見晴子・ 太田雄介・ 出村彰光・岡本拓也・長岡正隆

    第19回分子シミュレーション討論会 

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    Event date: 2005.11

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  399. Monte Carlo Simulation on Oxygen Adsorption in a Microporous Coordination Polymer

    "First International Symposium onChemistry of Coordination Space- ISCCS 2005 - " 

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    Event date: 2005.11

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  400. Theoretical Study on Methyllithium Assotiation in BCC Crystal and in Solution

    "First International Symposium onChemistry of Coordination Space- ISCCS 2005 - " 

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    Event date: 2005.11

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  401. メチルリチウム四量体の体心立方結晶構造に関する理論的研究

    太田 雄介・人見 晴子・出村 彰光・岡本 拓也・長岡 正隆

    2005年分子構造総合討論会 

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    Event date: 2005.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  402. 補償溶質エクトイン添加による水溶液中メチオニンエンケファリンの構造安定化

    優乙石・神藤洋一・水上善博・長岡正隆

    2005年分子構造総合討論会 

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    Event date: 2005.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  403. Pt(111)表面上のCO酸化反応速度の外部変数応答

    小谷野哲之・竹中則雄・長岡正隆

    2005年分子構造総合討論会 

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    Event date: 2005.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  404. 光励起ミオグロビンにおける異方的膨張に関する理論的研究

    奥村博人・高柳昌芳・長岡正隆

    2005年分子構造総合討論会 

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    Event date: 2005.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  405. 光励起ミオグロビンの振動エネルギー緩和経路に関する理論的研究

    高柳昌芳・奥村博人・長岡正隆

    2005年分子構造総合討論会 

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    Event date: 2005.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  406. QM/MM分子動力学法によるアンモニア分子の水和過程に関する理論的研究

    竹中規雄・小谷野哲之・長岡正隆

    2005年分子構造総合討論会 

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    Event date: 2005.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  407. [凝集系化学反応の計算科学-基礎と応用-」

    長岡正隆

    第54期第2回日本材料学会分子動力学部門委員会 

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    Event date: 2005.8

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  408. 生体高分子のダイナミクスに及ぼす低分子コソルベントの影響

    優乙石・長岡正隆

    生体高分子のダイナミクス研究会 

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    Event date: 2005.7

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  409. 特異的な配位凝集空間による非平衡反応場アナログの実現に関する理論的研究

    長岡正隆

    文部科学省科学研究費補助金特定領域研究(A)「配位空間の化学」第平成17年度第一回全体会議 

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    Event date: 2005.6

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  410. 結晶中メチルリチウムクラスターのメチル基配座に関する理論的研究

    太田雄介・出村彰光・ 岡本拓也・長岡正隆

    日本化学会第85春季年会(神奈川大学) 

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    Event date: 2005.3

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  411. Met-Enkephalinの反応性に及ぼす補償溶質エクトインの添加効果

    神藤洋一・優乙石・   長岡正隆

    日本化学会第85春季年会 

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    Event date: 2005.3

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  412. タンパク質表面近傍の局所的溶媒分子拡散に及ぼす補償溶質エクトインの添加効果

    優 乙石・長岡正隆

    日本化学会第85春季年会(神奈川大学) 

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    Event date: 2005.3

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  413. 水溶液中におけるミオグロビン振動緩和過程に関する理論的研究

    高柳昌芳・奥村博人・  長岡正隆

    日本化学会第85春季年会(神奈川大学) 

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    Event date: 2005.3

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  414. アンモニアの水和過程に関する理論的研究

    長尾浩道・小谷野哲之 永江有起彦・長岡正隆

    日本化学会第85春季年会(神奈川大学) 

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    Event date: 2005.3

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  415. 特異的な配位凝集空間による非平衡反応場アナログの実現に関する理論的研究

    長岡正隆

    文部科学省科学研究費補助金特定領域研究(A)「配位空間の化学」第一回公開講演会(東京大学) 

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    Event date: 2005.2

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  416. Hydrated Structure of Ammonia-Water molecule Pair via the Free Energy Gradient method International conference

    The 7th World Association of Theoretically Oriented Chemists(Cape Town ) 

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    Event date: 2005.1

    Language:English   Presentation type:Oral presentation (invited, special)  

  417. 計算方法の現状と実現

    長岡正隆

    文部科学省科学研究費補助金特定領域研究(A)「配位空間の化学」(淡路島夢舞台) 

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    Event date: 2004.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  418. 氷表面{0001}の融解過程に関する理論的研究

    小谷野哲之・成瀬紀裕・長岡正隆

    第18回分子シミュレーション討論会 

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    Event date: 2004.12

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  419. 補償溶質エクトインによるタンパク質第一水和層の水分子滞在時間の増加

    優乙石・長岡正隆

    日本生物物理学会第42回年会 

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    Event date: 2004.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  420. 特異的な配位凝集空間による非平衡反応場アナログの実現に関する理論的研究

    長岡正隆

    文部科学省科学研究費補助金特定領域研究(A)「配位空間の化学」第一回全体会議(京都弥生会館) 

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    Event date: 2004.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  421. タンパク質機能の理解に向けた計算化学的アプローチ

    長岡正隆

    分子構造総合討論会2004(広島国際会議場) 

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    Event date: 2004.9

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  422. 補償溶質エクトインによるタンパク質近傍水分子の拡散低下

    優乙石・長岡正隆

    分子構造総合討論会2004(広島国際会議場) 

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    Event date: 2004.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  423. Met‐エンケファリン立体構造に及ぼす補償溶質エクトインの尖鋭化効果

    神藤洋一・優乙石・長岡正隆

    分子構造総合討論会2004(広島国際会議場) 

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    Event date: 2004.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  424. アンモニアの水和過程に関する理論的研究

    長尾浩道・永江有起彦 長岡正隆

    分子構造総合討論会2004(広島国際会議場) 

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    Event date: 2004.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  425. 自由エネルギー勾配法による水溶液中のアンモニアのイオン過程に関する理論的研究

    永江有起彦・大石祐貴・長岡正隆

    分子構造総合討論会2004(広島国際会議場) 

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    Event date: 2004.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  426. メチルリチウムクラスターの会合状態の理論的研究

    太田雄介・出村彰光・ 岡本拓也・長岡正隆

    分子構造総合討論会2004(広島国際会議場) 

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    Event date: 2004.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  427. 氷表面{0001}の議事液体層の構造と動的性質

    小谷野哲之・成瀬紀裕・長岡正隆

    第8回理論化学討論会 

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    Event date: 2004.6

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  428. 水溶液におけるフッ化水素振動緩和過程における密度揺らぎ

    岡本拓也・長岡正隆

    第8回理論化学討論会 

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    Event date: 2004.6

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  429. Slowdown of Water Diffusion Near the Sueface of Protein by Compatible Solues

    Asian Pacific Symposium on Theoreticaln & Computational Chemis 

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    Event date: 2004.5

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  430. Theortical Study on the Statbily on Partial Myoglobin Chains

    Asian Pacific Symposium on Theoretical & Computational Chemis 

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    Event date: 2004.5

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  431. 補償溶質によるタンパク質水和構造の安定化に関する理論的研究

    優乙石・長岡正隆

    日本化学会第84春季年会(関西学院大学) 

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    Event date: 2004.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  432. 水溶液中アンモニアのイオン化過程に関する理論的研究

    日本化学会第84春季年会(関西学院大学) 

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    Event date: 2004.3

    Language:Japanese   Presentation type:Poster presentation  

  433. Theoretical Study for the Stabilization of Hydration Structure of Protein by Compatible Solutes

    Computational Science Workshop 2004 (CSW2004) 

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    Event date: 2004.1

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  434. Temperature Anisotropy in the Relaxation Dynamics of an Excited Hydrogen Fluoride Molecule in Aqueous Solution

    Computational Science Workshop 2004 (CSW2004) 

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    Event date: 2004.1

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  435. Theoretical Study of Ionization Process of Ammonia in Aqueous Solution: an Application of Free Energy Gradient Method"

    Computational Science Workshop 2004 (CSW2004) 

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    Event date: 2004.1

    Language:English   Presentation type:Poster presentation  

  436. Theoretical study of quasi liquid layer on the ice {0001} surface

    Computational Science Workshop 2004 (CSW2004) 

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    Event date: 2004.1

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  437. Quantum Mechanical Thermal Rate Constant: Estimating The Flux-Flux Autocorrelation Function by The Complex Recursion Formula

    Computational Science Workshop 2004 (CSW2004) (Tukuba) 

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    Event date: 2004.1

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  438. 自由エネルギー勾配法を用いた凝縮相ダイナミクスの研究

    長岡正隆

    2003年分子構造総合討論会(京都テルサ) 

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    Event date: 2003.9

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  439. ミオグロビン部分鎖におけるヒスチジン-ヘム間結合の安定性に関する理論的研究

    高柳昌芳・長岡正隆

    2003年分子構造総合討論会(京都テルサ) 

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    Event date: 2003.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  440. 氷表面{0001}の擬液体層に関する理論的研究

    小谷野哲之・成瀬紀裕・長岡正隆

    2003年分子構造総合討論会(京都テルサ) 

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    Event date: 2003.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  441. アンモニアのイオン化過程における理論的研究

    大石祐貴・永江有起彦・長尾浩道・長岡正隆

    2003年分子構造総合討論会(京都テルサ) 

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    Event date: 2003.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  442. THF溶液中におけるメチルリチイウムクラスターの会合状態の理論的研究

    出村彰光・岡本拓也・長岡正隆

    2003年分子構造総合討論会(京都テルサ) 

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    Event date: 2003.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  443. 励起溶質分子緩和過程における溶媒エネルギー分布の統計的時空分解

    岡本拓也・長岡正隆

    2003年分子構造総合討論会(京都テルサ) 

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    Event date: 2003.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  444. 補償溶質によるタンパク質水和構造の安定化に関する理論的研究

    優乙石・長岡正隆

    2003年分子構造総合討論会(京都テルサ) 

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    Event date: 2003.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  445. 自由エネルギー勾配法による凝集系分子の構造最適化

    長岡正隆

    第9回化学反応討論会(仙台戦災復興記念館) 

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    Event date: 2003.6

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  446. メチルリチウムクラスターの会合状態の理論的研究

    出村彰光・岡本拓也・永江有起彦・長岡正隆

    日本化学会第83春季年会(早稲田大学) 

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    Event date: 2003.3

    Language:Japanese  

  447. Structure Optimization of Molecules in Solution via Free Energy Gradient Method International conference

    The 10th Korea-Japan Joint Symposium on Theoretical/Physical Chemistry 

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    Event date: 2003.1

    Language:English   Presentation type:Oral presentation (invited, special)  

  448. 自由エネルギー勾配法による溶液中分子の構造最適化

    長岡正隆

    高精度大規模計算が開く新しい分子科学(岡崎コンファレンスセンター) 

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    Event date: 2002.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  449. 溶液反応系における振動回転運動のKFP方程式による取り扱い

    岡本拓也・小谷野哲之・長岡正隆

    2002年分子構造総合討論会(神戸国際会議場) 

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    Event date: 2002.10

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  450. アンモニア分子の溶解過程に関する理論的研究

    成瀬紀裕・大石祐貴・永江有起彦・長岡正隆

    2002年分子構造総合討論会(神戸国際会議場) 

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    Event date: 2002.10

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  451. 時間周期的フォッカー・プランク方程式のスペクトル解析

    平田吉博・長岡正隆

    2002年分子構造総合討論会(神戸国際会議場) 

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    Event date: 2002.10

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  452. QM/MM分子動力学法を用いた確率過程量子化法による量子効果の理論的研究

    永江有起彦・長岡正隆

    2002年分子構造総合討論会(神戸国際会議場) 

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    Event date: 2002.10

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  453. 分子動力学と並列計算-凝集系の化学反応に関する計算化学的研究-

    長岡正隆

    超並列計算研究会(名大情報連携基盤研究センター) 

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    Event date: 2002.7

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  454. Kramers-Fokker-Planck Equation for Polyatomic Molecules

    The 5th Sino-Japan Symposium on Theoretical 

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    Event date: 2002.4

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  455. 化学反応現象における非平衡非定常性の特徴

    長岡正隆

    文部省科学研究費補助金基盤研究(C)「化学反応現象に特徴的な非平衡非定常性の解明-現代化学から見た統計理論の再考-」第一回公開シンポジウム(岡崎コンファレンスセンター) 

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    Event date: 2002.3

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  456. グリシンの移動性プロトンの量子性

    永江有起彦・平尾一・長岡正隆

    文部省科学研究費補助金基盤研究(C)「化学反応現象に特徴的な非平衡非定常性の解明-現代化学から見た統計理論の再考-」第一回公開シンポジウム(岡崎コンファレンスセンター) 

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    Event date: 2002.3

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  457. 溶液有効ポテンシャルの熱力学的表現について

    岡本拓也・岩崎博樹・長岡正隆

    文部省科学研究費補助金基盤研究(C)「化学反応現象に特徴的な非平衡非定常性の解明-現代化学から見た統計理論の再考-」第一回公開シンポジウム(岡崎コンファレンスセンター) 

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    Event date: 2002.3

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  458. CO結合型ミオグロビンにおけるヘム振動エネルギー緩和

    長岡正隆

    平成13年度生理学研究所研究会「蛋白質ダイナミクス及びプリオン機構研究会」(岡崎コンファレンスセンター) 

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    Event date: 2002.2

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  459. 凝集系化学反応に伴う非平衡過程に関する理論的研究

    長岡正隆

    文部省科学研究費補助金特定領域研究(B)「光誘起相転移とその動力学」(鎌倉プリンスホテル) 

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    Event date: 2002.1

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  460. 氷表面上のアンモニア吸着状態に関する理論的研究:構造と吸着エネルギー、その被覆率に関する線形依存性、及び表面吸着状態の特徴づけ

    文部省科学研究費補助金特定領域研究(A)「物質設計と反応制御の分子物理化学」(東京大学弥生会館) 

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    Event date: 2002.1

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  461. 凝集反応系の非平衡非定常ダイナミクスの研究

    長岡正隆

    科学技術振興事業団H.10年度採択課題研究開発成果報告会(都市センターホテル・東京) 

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    Event date: 2001.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  462. 超臨界液体中における化学反応の溶媒効果の計算化学による検討

    山口洋一・安武成記・長岡正隆

    2001年分子構造総合討論会(札幌サンプラザ) 

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    Event date: 2001.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  463. 超臨界水中における無触媒ピナコール転位反応に関する理論的研究

    安武成記・山口洋一・長岡正隆

    2001年分子構造総合討論会(札幌サンプラザ) 

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    Event date: 2001.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  464. 水溶液中グリシンの移動性プロトンの量子効果

    永江有起彦・平尾一・長岡正隆

    2001年分子構造総合討論会(札幌サンプラザ) 

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    Event date: 2001.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  465. 分子熱浴に接した多原子分子系のKramers-Fokker-Planck方程式

    永江有起彦・平尾一・長岡正隆

    2001年分子構造総合討論会(札幌サンプラザ) 

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    Event date: 2001.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  466. 凝集系反応ダイナミクスの理論的研究

    長岡正隆

    文部省科学研究費補助金特定領域研究(A)「物質設計と反応制御の分子物理化学」第5回研究会(京都大学化学研究所) 

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    Event date: 2001.6

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  467. 氷表面上でのアンモニア分子の吸着状態に関する理論的研究

    橋本直行・原雄介・長岡正隆

    第5回理論化学討論会(仙台市戦災復興記念館) 

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    Event date: 2001.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  468. Theoretical Treatment of Proton Transfer Reaction in Condensed Systems

    IMS Mini-Sympoium"Intracluster Photochemical Reaction-Proton Transfer vs. Hydrogen Transfer" 

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    Event date: 2001.5

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  469. 自由エネルギー勾配法による遷移状態の構造最適化

    平尾一・永江有起彦・長岡正隆

    日本化学会第79春季年会(神戸) 

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    Event date: 2001.3

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  470. Toward Nonequilibrium Nonstationary Dynamics in Condensed-State Reacting Systems

    Computational Science Workshop 2001 

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    Event date: 2001.3

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  471. Transition-State Optimazation by the Free Energy Gradient Method:Application to Aqueous-Phase Menshutkin Reaction between Ammonia and Methyl Chloride

    Computational Science Workshop 2001 

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    Event date: 2001.3

    Language:English  

    Country:Japan  

  472. Microscopic Mechanism of Vibrational Cooling of Heme upon Photodissociation of MbCO

    Computational Science Workshop 2001 

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    Event date: 2001.3

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  473. 密度汎関数法による氷表面へのNH3の吸着状態に関する研究: 最適化構造と基準振動解析

    原雄介・橋本直行・長岡正隆

    文部省科学研究費補助金特定領域研究(A)「物質設計と反応制御の分子物理化学」第4回研究会(熊本国際交流会館) 

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    Event date: 2001.1

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  474. Quantum Dynamics in Condensed Phase via Stochastic Quantization Method International conference

    2000 Pacifichem Conference 

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    Event date: 2000.12

    Language:English   Presentation type:Oral presentation (invited, special)  

  475. Internal temperature and entropy production rate for fast transient dynamics of chemical species in solution International conference

    2000 Pacifichem Conference 

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    Event date: 2000.12

    Language:English   Presentation type:Poster presentation  

  476. Ab initio study of adsorption states of N2O4 on ice surfaces International conference

    2000 Pacifichem Conference 

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    Event date: 2000.12

    Language:English   Presentation type:Poster presentation  

  477. Theoretical Study of Vibrational Redistribution and Cooling of Heme after Photodissociation of MbCO International conference

    2000 Pacifichem Conference 

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    Event date: 2000.12

    Language:English   Presentation type:Poster presentation  

  478. Ab Initio MO Study of Adsorbed Moleculars on Pd(110) Surface: Possibility of off-normal Emission of N2 International conference

    2000 Pacifichem Conference 

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    Event date: 2000.12

    Language:English   Presentation type:Poster presentation  

  479. Dynamics of off-normal emission of N2 from Pd(110) surface International conference

    2000 Pacifichem Conference 

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    Event date: 2000.12

    Language:English   Presentation type:Poster presentation  

  480. MD計算で何が判るか?

    長岡正隆

    文部省科学研究費補助金特定領域研究(A)「物質設計と反応制御の分子物理化学」第3回研究会(琉球大学) 

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    Event date: 2000.10

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  481. MD-QM/MM 法による水溶液中の化学反応機構の研究

    平尾一・永江有起彦・長岡正隆

    2000年分子構造総合討論会(東京大学) 

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    Event date: 2000.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  482. 超臨界水構造のクラスターモデルに基づく計算化学的解明

    安武成記・山口洋一・長岡正隆

    2000年分子構造総合討論会(東京大学) 

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    Event date: 2000.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  483. Pd(110)表面からのN2分子の脱離方向に関する理論的研究

    永井朋子・松原世明・長岡正隆・山邊時雄

    2000年分子構造総合討論会(東京大学) 

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    Event date: 2000.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  484. ミオグロビンにおけるヘムの振動緩和と振動強度についての理論的研究

    岡崎功・原雄介・長岡正隆

    2000年分子構造総合討論会(東京大学) 

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    Event date: 2000.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  485. 摩擦行列による散逸的カップリングの溶液ダイナミクスにおける役割-振動と回転の2次元Fokker-Planck方程式

    丸山豊・岡本拓也・長岡正隆

    2000年分子構造総合討論会(東京大学) 

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    Event date: 2000.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  486. 超臨界水中におけるベックマン転位の量子化学的検討

    山口洋一・安武成記・長岡正隆

    2000年分子構造総合討論会(東京大学) 

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    Event date: 2000.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  487. Pd(110)表面でのNO分解反応により生成したN2分子の脱離方向に関する理論的研究

    松原世明・永井朋子長岡正隆・山邊時雄

    2000計算化学討論会(江東区文化センター) 

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    Event date: 2000.6

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  488. Pd(110)表面における吸着分子の構造とダイナミクス

    永井朋子・松原世明・長岡正隆・山邊時雄

    2000計算化学討論会(江東区文化センター) 

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    Event date: 2000.6

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  489. 凝集系分子の理論的取り扱い-KFP方程式とMD計算-

    長岡正隆

    分子科学研究所研究会「凝縮相ダイナミクス研究の現状と将来」 

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    Event date: 2000.5

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  490. Pd(110)表面上の吸着分子の構造と脱離過程のダイナミクス

    永井朋子・松原世明・長岡正隆・山邊時雄

    第4会理論化学討論会(東京都立大学) 

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    Event date: 2000.5

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  491. 溶液内反応におけるエネルギー移動の量子ダイナミクス-モードクラスタリング機構-

    橋本直行・戸田幹人・長岡正隆

    第4回理論化学討論会(東京都立大学) 

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    Event date: 2000.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  492. ミオグロビンにおけるヘムの振動緩和過程の理論的研究

    岡崎功・原雄介・長岡正隆

    第4回理論化学討論会(東京都立大学) 

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    Event date: 2000.5

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  493. Pd(110)表面における吸着分子のダイナミクスに関する理論的研究

    松原世明・永井朋子長岡正隆・山邊時雄

    日本化学会第78春季年会(2000) 

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    Event date: 2000.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  494. Pd(110)表面における吸着分子のダイナミクス

    永井朋子・松原世明・長岡正隆・山邊時雄

    日本物理学会2000年春の分科会(関西大学) 

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    Event date: 2000.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  495. Pd(110)表面におけるN2,COおよびNO吸着分子に関する理論的研究

    松原世明・永井朋子・長岡正隆・山邊時雄

    岡崎コンファレンス『次世代の分子軌道理論』(岡崎コンファレンスセンター) 

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    Event date: 2000.1

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  496. Intrinsic Molecular Temperature and Entropy Production in Reactive Energy Flow International conference

    Third Congress of the International Society for Theoretical Chemical Physics (Mexico City) 

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    Event date: 1999.11

    Language:English   Presentation type:Oral presentation (invited, special)  

  497. Intrinsic Molecular Temperature and Entropy Production in Reactive Energy Flow in Solution

    The 5th International Conference on Computational Physics (Kanazawa) 

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    Event date: 1999.10

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  498. 金属表面における吸着分子のダイナミクスに関する理論的研究

    永井朋子・松原世明・長岡正隆・山邊時雄

    1999年分子構造総合討論会(大阪大学) 

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    Event date: 1999.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  499. 光励起ミオグロビンの振動冷却過程に関する理論的研究

    岡崎功・長岡正隆

    1999年分子構造総合討論会(大阪大学) 

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    Event date: 1999.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  500. 自由エネルギー勾配法:水溶液中でのグリシン双性イオン安定構造の最適化への応用

    奥山直人・片岡健・長岡正隆・山邊時雄

    1999年分子構造総合討論会(大阪大学) 

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    Event date: 1999.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  501. 凝集反応系におけるプロトン移動の非平衡性(量子フォッカープランク方程式による解析)

    丸山豊・岡本拓也・長岡正隆

    1999年分子構造総合討論会(大阪大学) 

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    Event date: 1999.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  502. 超臨界メタノールのクラスターモデルによる検討

    山口洋一・安武成記・長岡正隆

    1999年分子構造総合討論会(大阪大学) 

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    Event date: 1999.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  503. 凝集反応系における局所平衡仮定とその有効性

    岡本拓也・丸山豊・長岡正隆

    1999年分子構造総合討論会(大阪大学) 

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    Event date: 1999.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  504. 溶液内反応におけるエネルギー移動の非平衡非定常量子ダイナミクス

    橋本直行・戸田幹人・長岡正隆

    1999年分子構造総合討論会(大阪大学) 

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    Event date: 1999.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  505. 溶液内反応における温度・圧力効果の平衡反応理論

    長岡正隆

    日本化学会第77秋季年会(北海道大学) 

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    Event date: 1999.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  506. Intramolecular Proton Transfer Process of Compatible solute in Aqueous Solution

    3rd International Conference on Low Temperature Chemistry 

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    Event date: 1999.7

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  507. Structure Optimization of Glycine in Aqueous Solution:Toward Solution Chemical Reaction Ergodography

    26th International Conference on Solution Chemistry 

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    Event date: 1999.7

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  508. 凝集系エネルギー移動における過渡的状態の非平衡・非定常ダイナミクスの理論

    長岡正隆

    文部省科学研究費補助金特定領域研究(A)「物質設計と反応制御の分子物理化学」第1回研究会(東京都立大学) 

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    Event date: 1999.6

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  509. 凝集反応系の非平衡非定常ダイナミクス-現状と展望-

    長岡正隆

    第3回理論化学討論会(京大会館) 

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    Event date: 1999.6

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  510. Nonstationary Nature in Transient Period of Reactive Energy Transfer in Condensed Phase Reaction

    The 5th Sino-Japan Symposium on Theoretical 

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    Event date: 1999.5

    Language:English   Presentation type:Oral presentation (invited, special)  

  511. Geometry Optimization of Glycine Zwitterion Aqueous Solution:Free Energy gradient method

    In The Frontiers of Quantum Chemistry and Chemical Reactions 

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    Event date: 1999.5

    Language:English   Presentation type:Oral presentation (general)  

  512. 水溶液中におけるグリシン双性イオンの構造最適化-自由エネルギー勾配法-

    片岡健・奥山直人・長岡正隆・山邊時雄

    日本化学会第76春季年会(神奈川大学) 

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    Event date: 1999.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  513. Kinetic Lattice Model for Long-Time Chemical Phenomena: Introduction of Timescale into MC Simulation

    8th Tohwa University International Symposium 

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    Event date: 1998.11

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  514. 溶液化学反応にともなう分子温度と熱伝搬

    長岡正隆

    文部省科学研究費補助金特定領域研究(A)「物質設計と反応制御の分子物理化学」(岡崎コンファレンスセンター) 

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    Event date: 1998.10

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  515. 凝集系化学反応における反応エネルギー移動の解析

    長岡正隆

    1998年分子構造総合討論会(松山大学) 

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    Event date: 1998.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  516. 凝集系化学反応の量子力学的取り扱いについて

    末信克浩・長岡正隆・山邊時雄

    1998年分子構造総合討論会(松山大学) 

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    Event date: 1998.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  517. 自由エネルギー面上における溶媒和構造の最適化

    片岡健・奥山直人・長岡正隆・山邊時雄

    1998年分子構造総合討論会(松山大学) 

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    Event date: 1998.9

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  518. メゾスコピック化学現象のための運動学的シミュレーション

    長岡正隆

    日本化学会代75秋季年会(愛媛大学) 

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    Event date: 1998.9

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  519. 溶液化学反応にともなう熱の伝搬と分子温度

    長岡正隆

    第2回理論化学討論会(岡崎コンファレンスセンター) 

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    Event date: 1998.6

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  520. 三次元格子模型を用いたラセミ溶液分晶過程のパターン解析

    長岡正隆・末信克浩・山邊時雄

    第2回理論化学討論会(岡崎コンファレンスセンター) 

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    Event date: 1998.6

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  521. 自由エネルギー勾配法による溶媒和構造最適化

    片岡健・奥山直人・長岡正隆・山邊時雄

    第2回理論化学討論会(岡崎コンファレンスセンター) 

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    Event date: 1998.6

    Language:Japanese   Presentation type:Poster presentation  

    Country:Japan  

  522. 化学反応における分子温度と熱伝達

    長岡正隆

    第七回基礎化学研究所研究会『化学反応エネルギー移動とエネルギー伝達の非平衡性』(基礎化学研) 

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    Event date: 1998.3

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  523. 化学反応理論に現れるSPDEの数値解法と数値的実現

    齊藤善弘・長岡正隆

    応用数学合同研究集会(龍谷大学(大津)) 

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    Event date: 1997.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  524. ラセミ溶液における分晶過程の格子模型による取り扱い(III)

    末信克浩・長岡正隆・山邊時雄

    第11回分子シミュレーション討論会(倉敷) 

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    Event date: 1997.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  525. 凝縮系の化学反応動力学とエネルギー伝達機構の理論的研究

    長岡正隆

    神戸大学理学部化学科学術講演会 

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    Event date: 1997.12

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  526. 凝縮系化学反応における非線形・非平衡ダイナミクス

    長岡正隆

    第13回非線形力学とその周辺セミナー(京都大学工学部数理工学科)(宗像研) 

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    Event date: 1997.10

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  527. ラセミ溶液における分晶過程の格子模型による取り扱い(II)

    末信克浩・長岡正隆・山邊時雄

    1997年分子構造総合討論会(名古屋大学) 

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    Event date: 1997.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  528. 凝縮化学反応における運動学的温度とエントロピー生成について

    長岡正隆

    1997年分子構造総合討論会(名古屋大学) 

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    Event date: 1997.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  529. 溶液化学反応における遷移状態の最適化と反応路解析

    奥山直人・片岡健・長岡正隆・山邊時雄

    1997年分子構造総合討論会(名古屋大学) 

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    Event date: 1997.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  530. アモルファス氷型星間塵表面における水素分子生成機構

    高橋順子・増田耕一・長岡正隆

    1997年分子構造総合討論会(名古屋大学) 

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    Event date: 1997.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  531. 星間塵表面反応により生成した水素分子の振動励起分布

    高橋順子・増田耕一・長岡正隆

    日本天文学会1997年秋季年会(宇都宮) 

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    Event date: 1997.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  532. エクトインの分子内プロトン移動反応における量子効果

    長岡正隆・末信克浩・山邊時雄

    日本化学会第73秋期年会(岩手大学) 

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    Event date: 1997.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  533. 凝縮系の化学反応と確率数値解析

    長岡正隆

    数理解析研究所 短期共同研究会「確率数値解析に於ける諸問題」(京大数理研) 

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    Event date: 1997.7

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  534. 溶液化学反応の分子動力学に関する諸問題 -理論的側面と計算的側面-

    長岡正隆

    三井東圧化学 計算化学セミナー 

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    Event date: 1997.6

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  535. アモルファス氷表面における水素原子の拡散過程

    高橋順子・長岡正隆・増田耕一

    1997計算化学・理論化学討論会(東京) 

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    Event date: 1997.6

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  536. 水溶液中におけるエクトインの分子内プロトン移動反応の研究

    長岡正隆・末信克浩・山邊時雄

    1997計算化学・理論化学討論会(東京) 

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    Event date: 1997.6

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  537. 凝縮系化学反応における運動学的温度とエントロピー生成

    長岡正隆

    1997計算化学・理論化学討論会(東京) 

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    Event date: 1997.6

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  538. On the Molecular and Hydration Structure of Ectoine: Ab Initio Molecular Orbital Theory and Monte Carlo Simulation

    9th International Congress of Quantum Chemistry 

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    Event date: 1997.6

    Language:English   Presentation type:Poster presentation  

  539. The Diffusion Process of a Hydrogen Atom on the Amorphous Water Ice

    9th International Congress of Quantum Chemistry 

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    Event date: 1997.6

    Language:English   Presentation type:Poster presentation  

  540. On the Origin of Transition State on Free Energy Surface: Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution

    9th International Congress of Quantum Chemistry 

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    Event date: 1997.6

    Language:English   Presentation type:Poster presentation  

  541. 補償溶質エクトインの水和構造の理論的解析

    末信克浩・長岡正隆・山邊時雄

    日本化学会第72春期年会 

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    Event date: 1997.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  542. 自由エネルギー面上での遷移状態の最適化

    奥山直人・長岡正隆・山邊時雄

    日本化学会第72春期年会 

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    Event date: 1997.3

    Language:Japanese  

  543. 化学反応理論とその周辺の関連について

    長岡正隆

    日本化学会第72春期年会特別企画「21世紀の化学シリーズ -理論化学・計算化学の新たな可能性-」 

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    Event date: 1997.3

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  544. 溶液内化学反応の”瞬間”のダイナミクス ‐MO,MD,MC法を通して‐

    長岡正隆

    Sony/Tektronix CACheセミナー(大阪) 

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    Event date: 1997.3

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  545. A Dividing Surface Free From a Barrier Recrossing Motion in Many-Body Systems

    Gordon Research Conference on Molecular Energy Transfer 

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    Event date: 1997.1

    Language:English   Presentation type:Poster presentation  

  546. Molecular Energy Fluctuations and Instantaneous Partial Heat Capacity in Chemical Reactions in Solution

    Gordon Research Conference on Molecular Energy Transfer (Ventura) 

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    Event date: 1997.1

    Language:English   Presentation type:Poster presentation  

  547. 水溶液中でのGlycineの分子内水素移動反応における溶媒和構造

    奥山直人・長岡正隆・山邊時雄

    第12回分子シミュレーション討論会(東京) 

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    Event date: 1996.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  548. ラセミ溶液における分晶過程の格子模型による取り扱い

    長岡正隆・末信克浩・山邊時雄

    1996年分子構造総合討論会(九州大学) 

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    Event date: 1996.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  549. 補償溶質エクトインの水和構造に関する研究

    末信克浩・長岡正隆・山邊時雄・永田進一・ Erwin A .Galinski

    1996年分子構造総合討論会(九州大学) 

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    Event date: 1996.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  550. アモルファス氷型星間塵マントル上での水素分子生成反応

    高橋順子・増田耕一・長岡正隆・向井正

    1996年分子構造総合討論会(九州大学) 

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    Event date: 1996.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  551. Glycineの分子内水素移動反応における溶媒効果

    奥山直人・長岡正隆・山邊時雄

    1996年分子構造総合討論会(九州大学) 

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    Event date: 1996.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  552. アモルファス氷表面上での水素原子拡散過程における量子効果

    増田耕一・高橋順子・長岡正隆・向井正

    1996年分子構造総合討論会(九州大学) 

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    Event date: 1996.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  553. 化学反応系における再交差(recrossing)運動の規則性に関する研究

    小松崎民樹・長岡正隆

    1996年分子構造総合討論会(九州大学) 

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    Event date: 1996.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  554. Theoretical Studies on Reactive Energy Flow: Formamidine Isomerization in Aqueous Solution

    The 56th Okazaki Conference 

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    Event date: 1996.9

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  555. Theoretical Studies on Chemical Reaction in Condensed Phase

    The 4th Japan-China Symposium on Theoretical Chemistry 

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    Event date: 1996.9

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  556. 化学反応における再交差運動の”規則性”に関する研究

    小松崎民樹・長岡正隆

    第8回理論化学シンポジウム(瀬戸) 

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    Event date: 1996.7

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  557. 溶液化学反応におけるエネルギー揺らぎと瞬間部分モル比熱

    奥野好成・奥山直人・長岡正隆・山邊時雄

    第8回理論化学シンポジウム(瀬戸) 

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    Event date: 1996.7

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  558. The Formation Mechanism of a Molecular Hydrogen on the Amorphous Water Ice Mantle of Intersteller DustGrains

    1996 American Conference on Theoretical Chemistry 

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    Event date: 1996.7

    Language:English   Presentation type:Poster presentation  

  559. The Mobility of Hydrogen Atom on Amorphous Water Ice

    1996 American Conference on Theoretical Chemistry 

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    Event date: 1996.7

    Language:English   Presentation type:Poster presentation  

  560. Energy Fluctuations and Instantaneous Partial Heat Capacity in Chemical Reaction in Solution

    The 4th World Congress of Theoretically Oriented Chemists 

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    Event date: 1996.7

    Language:English   Presentation type:Poster presentation  

  561. The Mobility of Hydrogen Atom on Amorphous Water Ice

    IAU Symposium 178, Molecules in Astrophysics: Probes & Processes 

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    Event date: 1996.7

    Language:English   Presentation type:Oral presentation (general)  

  562. A Theoretical Study on the Formation Mechanism of a Molecular Hydrogen on the Amorphous Water Icy Mantle of Dust Grains

    IAU Symposium 178, Molecules in Astrophysics: Probes & Processes 

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    Event date: 1996.7

    Language:English   Presentation type:Oral presentation (general)  

  563. A Stochastic Path-Integral Method for Chemical Reaction Dynamics: Application to the Full 3D H3 System

    36th Sanibel Symposium 

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    Event date: 1996.2

    Language:English   Presentation type:Poster presentation  

  564. A Stochastic Path-Integral Method for Chemical Reaction Dynamics: Application to the Full 3D H3 System

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    Event date: 1996.2

    Language:English   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  565. 複雑性と特殊性を越えた化学反応理論を目指して

    長岡正隆

    京大基研長期研究会「複雑系(4)」(京大基物研) 

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    Event date: 1995.12

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  566. 凝縮系における化学反応動力学に関する理論的研究

    長岡正隆

    重点領域研究「化学反応理論」第5回公開シンポジウム(化学会館(東京)) 

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    Event date: 1995.12

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  567. 経験的原子価結合法:分子内水素移動反応に対する交換行列要素の改良の理論的研究

    奥山直人・長岡正隆・山邊時雄

    第9回分子シミュレーション討論会(慶応大学) 

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    Event date: 1995.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  568. 凝集系における化学反応の理解を目指して

    長岡正隆

    第18回溶液化学シンポジウム 若手プレシンポジウム「溶液における理論化学の新展開 ―古典系と量子系―」(京大化学研究所) 

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    Event date: 1995.11

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  569. ビニルアルコールのヒドロニウムイオン触媒下でのケトーエノール互変異性反応の理論的研究

    末信克浩・長岡正隆・山邊時雄

    1995年分子構造総合討論会(東北大学) 

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    Event date: 1995.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  570. 凝縮系化学反応における揺らぎと比熱について

    奥野好成・長岡正隆・山邊時雄

    1995年分子構造総合討論会(東北大学) 

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    Event date: 1995.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  571. 多体系化学反応における非線形効果に関する研究

    小松崎民樹・長岡正隆・Peter H&auml;nggi

    1995年分子構造総合討論会(東北大学) 

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    Event date: 1995.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  572. 熱反応速度定数の非摂動論的評価に関する理論的研究

    長岡正隆

    1995年分子構造総合討論会(東北大学) 

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    Event date: 1995.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  573. Ab Initio Molecular Orbital Theoretical Study on the Hydronium Ion Catalized Vinyl Alcohol-AcetaldehydeIsomerization International conference

    Kyushu International Symposium on Physical Organic Chemistry (Fukuoka) 

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    Event date: 1995.7

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  574. 化学反応に対する経験的原子か結合法―交換行列要素の改良―

    吉田直人・長岡正隆・山邊時雄

    日本化学会第69春季年会(立命館大学) 

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    Event date: 1995.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  575. ビニルアルコールのヒドロニウムイオン触媒下でのケトーエノール互変異性反応の理論的研究

    末信克浩・長岡正隆・山邊時雄

    日本化学会第69春季年会(立命館大学) 

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    Event date: 1995.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  576. 溶液の化学反応分子動力学

    長岡正隆

    1994年CAMMフォーラム(箱根) 

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    Event date: 1994.12

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  577. Deviation of the TST Rate Constant through the Nonlinear Couplings

    Yamada Conference XXXXII-Structure, Fluctuation, and Relaxation in Solutions- (Nagoya) 

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    Event date: 1994.12

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  578. Theoretical Studies of Reactive Energy Flow: Formamidine Isomerization in Aqueous Solution

    The 3rd China-Japan Symposium on Theoretical Chemistry (Xiamen) 

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    Event date: 1994.10

    Language:English   Presentation type:Oral presentation (invited, special)  

  579. 溶液反応の微視的理論:一般化Langevin方程式と遷移状態理論

    吉田直人・長岡正隆・山邊時雄

    1994年分子構造総合討論会(東京工業大学) 

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    Event date: 1994.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  580. 溶液系の化学反応は理論的に理解済みなのか

    長岡正隆

    第3回有機素反応研究会(博多) 

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    Event date: 1994.7

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  581. ケト-エノール互変異性反応に及ぼす溶媒効果

    吉田直人・長岡正隆・山邊時雄

    日本化学会第67春季年会(青山学院大学) 

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    Event date: 1994.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  582. 溶液内化学反応の速度論 -レヴュー-

    長岡正隆

    重点領域研究「化学反応理論」第2、4班合同ワークショップ―溶液内反応の理論―(基礎化学研究所) 

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    Event date: 1994.1

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  583. 化学反応における分子温度と熱伝達

    長岡正隆

    第五回基礎化学研究所研究会『凝集系のダイナミクス-緩和現象と化学反応-』(基礎化学研) 

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    Event date: 1993.11

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  584. 溶液化学反応におけるエネルギー移動の機構

    奥野好成・長岡正隆・山邊時雄

    1993年分子構造総合討論会(広島大学) 

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    Event date: 1993.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  585. 硫黄クラスター及び硫黄クラスターカチオンの電子状態と構造

    田中英司・長岡正隆・山邊時雄

    1993年分子構造総合討論会(広島大学) 

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    Event date: 1993.10

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  586. 溶質‐溶媒間の微視的相互作用に基づく溶液反応の取扱い

    吉田直人・長岡正隆・山邊時雄

    1993年分子構造総合討論会(広島大学) 

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    Event date: 1993.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  587. 凝縮系化学反応における媒質エネルギーの揺らぎの役割

    奥野好成・長岡正隆・山邊時雄

    日本化学会第66秋季年会(関西学院大学) 

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    Event date: 1993.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  588. Chemical Reaction Molecular Dynamics Simulation: Energy Flow in the Formamidine in Aqueous Solution

    The 3rd World Congress of Theoretical Organic Chemists (Toyohashi) 

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    Event date: 1993.7

    Language:English   Presentation type:Poster presentation  

    Country:Japan  

  589. A Microscopic Theory for Solution Chemical Reactions: Introduction of Reactant and Medium Structures into Generalized Langevin Equation Formalism

    International Society for Theoretical ChemicalPhysics (Girona) 

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    Event date: 1993.7

    Language:English   Presentation type:Oral presentation (general)  

  590. A Microscopic Theory for Solution Chemical Reactions: Introduction of Reactant and Medium Structures International conference

    8th American Conference on Theoretical Chemistry(Rochester) 

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    Event date: 1993.6

    Language:English   Presentation type:Poster presentation  

  591. Energy Flow for the Proton-Transfer Reaction of Formamidine in Aqueous Solution International conference

    8th American Conference on Theoretical Chemistry (Rochester) 

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    Event date: 1993.6

    Language:English  

  592. A Microscopic-Hamiltonian-Based Theory for Chemical Reactions in Solution International conference

    1993 Gordon Research Conference on MolecularEnergy Transfer 

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    Event date: 1993.6

    Language:English   Presentation type:Poster presentation  

  593. 凝縮系化学反応の微視的理論

    長岡正隆・奥野好成・山邊時雄

    第9回化学反応討論会(京都エミナース) 

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    Event date: 1993.6

    Language:Japanese  

  594. 溶液化学反応の理論 ‐レヴュー‐

    長岡正隆

    第二回基礎化学研究所研究会『化学動力学の将来とカオス』(基礎化学研) 

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    Event date: 1992.12

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  595. 遷移状態分光に関する理論的提言(3)

    長岡正隆

    第一回基礎化学研究所研究会『遷移状態分光とその周辺』(基礎化学研) 

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    Event date: 1992.11

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  596. 溶液化学反応の分子動力学と量子論

    長岡正隆

    基礎物理学研究所研究会「保存力学系カオスの量子論と古典論」(京大基礎物理学研究所) 

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    Event date: 1992.10

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

  597. 一般化されたGrote-Hynes理論‐力学的第一原理からの取扱い‐

    奥野好成・長岡正隆・山邊時雄

    日本化学会第64秋季年会(新潟大学) 

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    Event date: 1992.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  598. Theoretical Study on Dynamical Processes in Chemical Reactions

    The 2nd Japan-China Symposium on TheoreticalChemistry (Kyoto) 

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    Event date: 1992.9

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  599. 三次元H3系の熱反応速度定数の非摂動論的取扱い

    長岡正隆

    1992年分子構造総合討論会(同志社大学) 

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    Event date: 1992.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  600. 硫黄クラスターカチオンの安定構造

    田中英司・長岡正隆・山邊時雄

    1992年分子構造総合討論会(同志社大学) 

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    Event date: 1992.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  601. A Thoretical Study on Chemical Reactions in Solution International conference

    The 11th Canadian Symposium on Theoretical Chemistry (Montreal) 

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    Event date: 1992.8

    Language:English   Presentation type:Poster presentation  

  602. 拡張された遷移状態理論と化学反応分子動力学計算

    奥野好成・長岡正隆・山邊時雄

    1992年分子構造総合討論会(同志社大学) 

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    Event date: 1992.6

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  603. 溶液化学反応の微視的理解に向けて

    長岡正隆

    総合研究(A)「化学反応の動力学理論の総合化とその応用に向けての学際的研究」(申請代表者:加藤重樹(京大理))第3回研究報告会(城崎) 

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    Event date: 1992.2

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  604. 分子動力学法による化学反応解析

    長岡正隆

    総合研究(A)「電子状態設計と反応制御の分子理論とその応用に関する研究」(申請代表者:藤本博(京大工))(京大) 

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    Event date: 1991.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  605. 溶液化学反応系のエネルギー緩和過程と媒質性溶媒分子の影響

    奥野好成・長岡正隆・山邊時雄

    1991年分子構造総合討論会(慶応大学) 

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    Event date: 1991.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  606. 溶液化学と反応メカニズムについて

    長岡正隆

    物理化学セミナー(京大理学部) 

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    Event date: 1991.9

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  607. 溶液化学反応機構の動力学的解析

    奥野好成・長岡正隆・山邊時雄

    日本化学会第62秋季年会(北海道大学) 

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    Event date: 1991.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  608. 溶液化学と化学反応分子動力学法

    長岡正隆

    計算機化学セミナー(京都国際ホテル) 

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    Event date: 1991.9

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  609. 化学反応分子動力学

    長岡正隆

    第7回基礎化学研究所講演会(京都) 

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    Event date: 1991.5

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  610. 化学反応分子動力学法におけるバルク溶媒水分子の役割

    奥野好成・長岡正隆・山邊時雄

    日本化学会第61春季年会(慶応大学) 

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    Event date: 1991.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  611. 基礎化学研究所におけるネットワークコンピューティング

    長岡正隆

    分子科学研究所研究会「スーパーコンピューティングとネットワークコンピューティング」(岡崎) 

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    Event date: 1991.3

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  612. 化学反応分子動力学法における時間依存摂動論

    長岡正隆・奥野好成・山邊時雄

    1990年分子構造総合討論会(九州大学) 

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    Event date: 1990.10

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  613. 化学反応分子動力学法と動的遷移状態

    第21回中部化学関係学協会支部連合秋期大会(名古屋大学) 

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    Event date: 1990.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  614. 化学反応分子動力学法と動的溶媒効果

    奥野好成・長岡正隆・山邊時雄

    1990年分子構造総合討論会(九州大学) 

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    Event date: 1990.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  615. 化学反応分子動力学法と動的遷移状態

    長岡正隆・奥野好成・山邊時雄

    第5回理論化学シンポジウム(多摩CSKセンター) 

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    Event date: 1990.8

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  616. 化学反応系の超分子内ポテンシャル関数-フォルムアミジン-水系-

    奥野好成・長岡正隆・山邊時雄

    第5回理論化学シンポジウム(多摩CSKセンター) 

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    Event date: 1990.8

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  617. 化学反応分子動力学法と動的遷移状態

    長岡正隆

    広島大学 今村詮研究室セミナー 

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    Event date: 1990.5

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Country:Japan  

  618. フォルムアミジンの水素転移反応に関する分子動力学計算

    奥野好成・長岡正隆・山邊時雄

    日本化学会第59春季年会(神奈川大学) 

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    Event date: 1990.4

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  619. The Solvent Effect on Proton Transfer Reactions in Formamidine

    2nd EurAsia Conference on Chemistry (Seoul) 

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    Event date: 1990

    Language:English   Presentation type:Oral presentation (general)  

  620. 反応速度定数の表現と確率過程経路積分法

    長岡正隆

    1989年分子構造総合討論会(北海道大学) 

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    Event date: 1989

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  621. フォルムアミジンの水素転移反応における溶媒効果

    奥野好成・長岡正隆・山邊時雄

    1989年分子構造総合討論会(北海道大学) 

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    Event date: 1989

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  622. 非剛性分子解離過程におけるPropensity則

    長岡正隆・立花明知・山邊時雄

    1987年分子構造総合討論会(金沢大学) 

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    Event date: 1987

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  623. 非剛性三体分子系の準古典的取り扱い

    鈴木哲夫・長岡正隆・立花明知・山邊時雄

    日本化学会第54春季年会(日本大学文理学部) 

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    Event date: 1987

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  624. Molecular Orbitals for Cations in (TMTSF)2ClO4

    International Conference on Science and Technology of Synthetic Metals (Kyoto) 

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