NAGAOKA Masataka 長岡正隆

… Alternative Names

Researcher Number	50201679
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Affiliation (Current)	2021: 名古屋大学, 情報学研究科, 教授
Affiliation (based on the past Project Information) *help	2017 – 2020: 名古屋大学, 情報学研究科, 教授 2012 – 2016: 名古屋大学, 情報科学研究科, 教授 2010: Nagoya University, 情報科学研究科, 教授 2007 – 2010: Nagoya University, Graduate School of Information Sceience, Professor 2005 – 2006: 名古屋大学, 大学院情報科学研究科, 教授 … More
Review Section/Research Field	Principal Investigator Physical chemistry / Science and Engineering / Physical chemistry / 工業物理化学 / 物性一般(含基礎論) / Biophysics/Chemical physics / Transition State Control / Basic Section 32010:Fundamental physical chemistry-related Except Principal Investigator Science and Engineering / Nanostructural chemistry … More
Keywords	Principal Investigator 化学反応分子動力学法 / 超溶質分子 / 媒質性溶媒分子 / 緩和過程 / 一般化Langevin方程式 / 分子摩擦係数 / 非平衡分布 / エネルギー流れ / 非線形現象 / 非平衡統計力学 … More Except Principal Investigator 量子カオス / 拡散過程 / 非可積分力学系 / 非平衡定常状態 / 散逸過程 / 高励起振動 / アーノルドの網の目 / ウェーブレット / 1 / f / 統計的反応論 / ビーズモデル / ランダム行列 / カオス / 非定常 / ウエーブレット / 時系列解析 / 化学反応 / 強レーザー場 / たん白質 / 主成分解析 / 非平衡 / 非足常 / 集団運動 / たん白質折りたたみ / 多孔性配位高分子（PCP） / 有機金属骨格（MOF） / ホスト―ゲスト間相互作用 / ゲスト分子非等方的拡散 / 分子力場パラメータ調製 / ジカルボン酸有機配位子 / 分子動力学（MD）計算 / 密度汎関数法（DFT） / PCP / MOF / 有機金属錯体 / 密度汎関数法 / ポテンシャルエネルギー面 / 回転障壁 / 量子化学計算 / 吸着 / 秩序生成 / 定序配列分子 / 自触的相互作用理論 / 決定不可能性 / 生命起源論 / 自然の個別性 / 自然の特殊性 / 数値シミュレ-ション / Order Generation / Definite Sequence Molecule / Theory of Auto-catalytic Interaction / Impossibility of Decision / Origin of Life / Individuality of Natures / Speciality of Natures / Numerical Simulation / 化学反応理論 / 分子軌道法 / ポテンシャル面 / 遷移状態構造 / 反応動力学 / 溶媒効果 / 遷移金属化合物 / 高分子 / 非経験的分子軌道法 / 素反応過程 / 触媒作用 / 電子構造論 / 軌道相互作用 / 遷移金属錯体 / ファンデルワ-ルス錯体 / イオンチャネル / 電子構造理論 / 反応設計 / 反応の遷移状態 / 軌道相互作用理論 / 遷移金属錯体触媒 / 励起分子の電子構造 / 化学反応性理論 / Theory of Reactions / MO Theory / Potential Surfaces / Transition Structures / Reaction Dynamics / Solvent Effect / Transition Metal Complexes / Polymers / 波束ダイナミクス / 非断熱遷移 / 光解離反応 / 非可積分学系 / 波束ダイナミックス / Wave Packet Dynamics / Non-adiabatic Transition / Photo dissociative Reaction / Quantum Chaos / Diffusion Processes / Non-integrable Dynamical System / Non-equilibrium Stationary State / Dissipative Processes / Path-Integral Method / 量子拡散モデル / 非線形効果 / 緩和過程 / QUANTUM DIFFUSION / NONLINEAR EFFECT / QUANTUM CHAOS / DIFFUSION PROCESS / NONINTEGRABLE SYSTEM / DISSIPATION PROCESS / NONEQUILIBRIUM STATIONARY STATE / RELAXATION PROCESS / Computational design / Nonflammable electrolyte / Dilution / SEI film formation / Red Moon methodology Less

Integration of Data Science and Computational Chemistry in pH-Dependent EnvironmentsPrincipal InvestigatorOngoing
- Principal Investigator
  
  長岡正隆
- Project Period (FY)
  2019 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Nagoya University
安全電池実現のための適切添加剤を用いた先端的非引火性電解液の理論的設計Host ResearcherOngoing
- Host Researcher
  
  長岡正隆
- Project Period (FY)
  2019 – 2020
- Research Category
  
  Grant-in-Aid for JSPS Fellows
- Review Section
  
  Basic Section 36020:Energy-related chemistry
- Research Institution
  Nagoya University
Computational Chemistry of pH-dependent Activated Complex -From Development of Micro-constant pH Method to Transition State Control-Principal Investigator
- Principal Investigator
  
  Nagaoka Masataka
- Project Period (FY)
  2016 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Transition State Control
- Research Institution
  Nagoya University
ミクロ多孔性物質に束縛された分子クラスターの異常凝集過程に関する研究Host Researcher
- Host Researcher
  
  長岡正隆
- Project Period (FY)
  2014 – 2015
- Research Category
  
  Grant-in-Aid for JSPS Fellows
- Research Field
  
  Nanostructural chemistry
- Research Institution
  Nagoya University
Challenge to porous polymeric membrane synthesis by micro simulationPrincipal Investigator
- Principal Investigator
  
  NAGAOKA Masataka
- Project Period (FY)
  2012 – 2014
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Biophysics/Chemical physics
- Research Institution
  Nagoya University
New Development of Kramers-Fokker-Planck Equation of Polyatomic MoleculesPrincipal Investigator
- Principal Investigator
  
  NAGAOKA Masataka
- Project Period (FY)
  2008 – 2010
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Nagoya University
Theoretical Study on Realization of Nonequilibrium Reaction Field Analogs by Unique Aggregated Coordination SpacePrincipal Investigator
- Principal Investigator
  
  NAGAOKA Masataka
- Project Period (FY)
  2004 – 2007
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Nagoya University
New Development of Reaction Dynamics Theory based on the Free Energy Gradient MethodPrincipal Investigator
- Principal Investigator
  
  NAGAOKA Masataka
- Project Period (FY)
  2003 – 2004
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  NAGOYA UNIVERSITY
強レーザー場と結合した高励起分子振動・分子集団運動の非線型動力学
- Principal Investigator
  
  戸田幹人
- Project Period (FY)
  2002 – 2005
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Nara Women's University
分子熱浴に接した多原子分子系のクラマース -フォッカープランク方程式-Principal Investigator
- Principal Investigator
  
  長岡正隆
- Project Period (FY)
  2002 – 2003
- Research Category
  
  Grant-in-Aid for Exploratory Research
- Research Field
  
  物性一般(含基礎論)
- Research Institution
  Nagoya University
化学反応現象に特徴的な非平衡非定常性の解明―現代化学からみた統計理論の再考―Principal Investigator
- Principal Investigator
  
  長岡正隆
- Project Period (FY)
  2001
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Nagoya University
MOLECULAR DYNAMICS STUDY ON REAGENT DENSITY DEPENDENCE AND TEMPERATURE-PRESSURE EFFECT IN SOLUTION CHEMICAL REACTIONSPrincipal Investigator
- Principal Investigator
  
  NAGAOKA Masataka
- Project Period (FY)
  2001 – 2002
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  NAGOYA UNIVERSITY
凝集系エネルギー移動における過渡的状態の非定常・非平衡ダイナミクスの理論Principal Investigator
- Principal Investigator
  
  長岡正隆
- Project Period (FY)
  2000 – 2001
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  Nagoya University
凝集系エネルギー移動における過渡的状態の非定常・非平衡ダイナミクスの理論Principal Investigator
- Principal Investigator
  
  長岡正隆
- Project Period (FY)
  1999
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  Nagoya University
光学分割制御のための結晶化理論の新開発Principal Investigator
- Principal Investigator
  
  長岡正隆
- Project Period (FY)
  1999 – 2000
- Research Category
  
  Grant-in-Aid for Exploratory Research
- Research Field
  
  工業物理化学
- Research Institution
  Nagoya University
THEORICAL STUDY ON FUNDAMENTAL THEORIES ON MULTI-DIMENSIONAL CHEMICALLY REACTING SYSTEMSPrincipal Investigator
- Principal Investigator
  
  NAGAOKA Masataka
- Project Period (FY)
  1999 – 2000
- Research Category
  
  Grant-in-Aid for Scientific Research (B).
- Research Field
  
  Physical chemistry
- Research Institution
  NAGOYA UNIVERSITY
THEORICAL STUDY ON FUNDAMENTAL THEORIES ON MULTI-DIMENSIONAL CHEMICALLY REACTING SYSTEMSPrincipal Investigator
- Principal Investigator
  
  NAGAOKA Masataka
- Project Period (FY)
  1998 – 1999
- Research Category
  
  Grant-in-Aid for Scientific Research (B).
- Research Field
  
  Physical chemistry
- Research Institution
  NAGOYA UNIVERSITY
THEORETICAL STUDY ON QUANTUM COUPLINGS BETWEEN CHARGE TRANSFER REACTION AND MEDIUM MODESPrincipal Investigator
- Principal Investigator
  
  NAGAOKA Mistake
- Project Period (FY)
  1997
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  INSTITUTE FOR FUNDAMENTAL CHEMISTRY
JOINT STUDY ON CHEMICAL REACTION THEORY FOR MULTI-DIMENSIONAL SYSTEMS
- Principal Investigator
  
  FUKUI Kenichi
- Project Period (FY)
  1996 – 1997
- Research Category
  
  Grant-in-Aid for international Scientific Research
- Research Field
  
  Physical chemistry
- Research Institution
  INSTITUTE FOR FUNDAMENTAL CHEMISTRY
凝縮系における化学反応量子動力学に関する理論的研究Principal Investigator
- Principal Investigator
  
  長岡正隆
- Project Period (FY)
  1995
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Institute Fundamental Chemistry
凝縮系における化学反応量子動力学に関する理論的研究Principal Investigator
- Principal Investigator
  
  長岡正隆
- Project Period (FY)
  1994
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Institute Fundamental Chemistry
溶液内化学反応に伴うエネルギー集中機構と非平衡分布に関する理論的研究Principal Investigator
- Principal Investigator
  
  長岡正隆
- Project Period (FY)
  1994
- Research Category
  
  Grant-in-Aid for Encouragement of Young Scientists (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute Fundamental Chemistry
凝縮系における化学反応量子動力学に関する理論的研究Principal Investigator
- Principal Investigator
  
  長岡正隆
- Project Period (FY)
  1993
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Institute Fundamental Chemistry
Joint Study on Quantum Theory of Chemical Reactions
- Principal Investigator
  
  FUKUI Kenichi
- Project Period (FY)
  1993 – 1995
- Research Category
  
  Grant-in-Aid for international Scientific Research
- Research Institution
  Institute for Fundamental Chemistry
凝縮系における化学反応量子動力学に関する理論的研究Principal Investigator
- Principal Investigator
  
  長岡正隆
- Project Period (FY)
  1992
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Institute Fundamental Chemistry
Molecular Theory of Electronic Structure Design and Control of Reactions and Its Application
- Principal Investigator
  
  FUJIMOTO Hiroshi
- Project Period (FY)
  1990 – 1992
- Research Category
  
  Grant-in-Aid for Co-operative Research (A)
- Research Field
  
  構造化学
- Research Institution
  KYOTO UNIVERSITY
ファジィ概念を用いた化学反応理論に関する基礎的研究
- Principal Investigator
  
  FUKUI Kenichi
- Project Period (FY)
  1989 – 1990
- Research Category
  
  Grant-in-Aid for General Scientific Research (A)
- Research Field
  
  物理化学一般
- Research Institution
  Institute for Fundamental Chemistry

[Book] Practical Aspects of Computational Chemistry III2014
- Author(s)
  H.C. Georg, T.S. Fernandes, S. Canuto, N. Takenaka, Y.Kitamura, M.Nagaoka
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-24654137
[Book] "Practical Aspects of Computational Chemistry III" (Eds. J. Leszczynski and M.K. Shukla)2014
- Author(s)
  H.C. Georg, T.S. Fernandes, S. Canuto, N. Takenaka, Y. Kitamura, M. Nagaoka
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-24654137
[Book] 錯体化学選書10　金属錯体の量子・計算化学2014
- Author(s)
  長岡正隆、高柳昌芳、土方優
- Publisher
  三共出版
- Data Source
  KAKENHI-PROJECT-24654137
[Book] 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」)2010
- Author(s)
  長岡正隆
- Publisher
  共立出版株式会社
- Data Source
  KAKENHI-PROJECT-20550011
[Book] 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」2010
- Author(s)
  長岡正隆
- Total Pages
  96
- Publisher
  共立出版株式会社
- Data Source
  KAKENHI-PROJECT-20550011
[Book] Proteins : Energy, Heat and Signal Flow. Chapter8.Energy Flow Analysis in Proteins via Ensemble Molecular Dynamics Simulations : Time-Resolvedn Vibrational Analysis and Surficial Kirkwood-Buff Theory2009
- Author(s)
  M.Nagaoka, I.Yu, M.Takayanagi
- Publisher
  CRC Press
- Data Source
  KAKENHI-PROJECT-20550011
[Book] 実験化学講座12 計算化学(日本化学会編)2004
- Author(s)
  長岡正隆(分担執筆)
- Publisher
  丸善
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350010
[Journal Article] Microscopic Origin of the Solid Electrolyte Interphase Formation in Fire-Extinguishing Electrolyte: Formation of Pure Inorganic Layer in High Salt Concentration2019
- Author(s)
  Bouibes Amine、Takenaka Norio、Saha Soumen、Nagaoka Masataka
- Journal Title
  
  The Journal of Physical Chemistry Letters
  
  Volume: 10 Pages: 5949-5955
- DOI
  10.1021/acs.jpclett.9b02392
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19F19040
[Journal Article] Role of the Counteranion in the Reaction Mechanism of Propylene Polymerization Catalyzed by a (Pyridylamido)hafnium(IV) Complex2018
- Author(s)
  K. Matsumoto, M.Takayanagi, S. K. Sankaran, N. Koga, M. Nagaoka
- Journal Title
  
  Organometallics
  
  Volume: 37 Pages: 343-349
- DOI
  10.1021/acs.organomet.7b00767
- Data Source
  KAKENHI-PROJECT-16KT0053
[Journal Article] A Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials2018
- Author(s)
  C. Bistafa, Y. Kitamura, M. T. C. Martins-Costa, M. Nagaoka, M. F. Ruiz-Lopez
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 14 Pages: 3262-3271
- DOI
  10.1021/acs.jctc.8b00271
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0053
[Journal Article] Microscopic Origin of Different Hydration Pattern of Paranitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free Energy Gradient Method2018
- Author(s)
  C. Bistafa, Y. Kitamura, M. Nagaoka, S. Canuto
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 122 Pages: 9202-9209
- DOI
  10.1021/acs.jpcb.8b06439
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0053
[Journal Article] Probing the Most Stable Isomer of Zirconium Bis(phenoxy-imine) Cation: A Computational Investigation2018
- Author(s)
  S. Soumen, M. Takayanagi, K. Matsumoto, S. K. Sankaran, Y. Tanaka, N. Koga, M. Nagaoka
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 122 Pages: 2198-2208
- DOI
  10.1021/acs.jpca.7b10999
- Data Source
  KAKENHI-PROJECT-16KT0053
[Journal Article] Toward Understanding Allosteric Activation of Thrombin: A Conjecture for Important Roles of Unbound Na+ Molecules around Thrombin2015
- Author(s)
  Ikuo KURISAKI, Masayoshi TAKAYANAGI, Masataka NAGAOKA
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 119 Pages: 10874-10882
- DOI
  10.1021/jp510657n
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-12J03449, KAKENHI-PROJECT-24654137
[Journal Article] Control of Diffusion and Conformation Behavior of Methyl Methacrylate Monomer by Phenylene Fin in Porous Coordination Polymers2015
- Author(s)
  Masayoshi Takayanagi, Srimanta Pakhira, Masataka Nagaoka
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 119 Pages: 27291-27297
- DOI
  10.1021/acs.jpcc.5b09332
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-14F04029
[Journal Article] Diverse Rotational Flexibility of Substituted Dicarboxylate Ligands in Functional Porous Coordination Polymers2015
- Author(s)
  Srimanta Pakhira, Masayoshi Takayanagi, Masataka Nagaoka
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 119 Pages: 28789-28799
- DOI
  10.1021/acs.jpcc.5b10393
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-14F04029
[Journal Article] Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water2014
- Author(s)
  Y. Kitamura, N. Takenaka, Y. Koyano, M. Nagaoka
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 10 Pages: 3369-3379
- DOI
  10.1021/ct500235a
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-13J10163, KAKENHI-PROJECT-24654137
[Journal Article] Non-Site-Specific Allosteric Effect of Oxygen on Human Hemoglobin under High Oxygen2014
- Author(s)
  Masayoshi Takayanagi, Ikuo Kurisaki, Masataka Nagaoka
- Journal Title
  
  Scientific Reports
  
  Volume: 4 Pages: 4601-4601
- DOI
  10.1038/srep04601
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-12J03449, KAKENHI-PROJECT-24654137
[Journal Article] Combined Mechanism of Conformational Selection and Induced Fit in U1A-RNA Molecular Recognition2014
- Author(s)
  Ikuo KURISAKI, Masayoshi TAKAYANAGI, Masataka NAGAOKA
- Journal Title
  
  Biochemistry
  
  Volume: 53 Pages: 3646-3657
- DOI
  10.1021/bi401708q
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-12J03449, KAKENHI-PROJECT-24654137
[Journal Article] On Electrolyte-Dependent Formation of Solid Electrolyte Interphase Film in Lithium-Ion Batteries: Strong Sensitivity to Small Structural Difference of Electrolyte Molecules2014
- Author(s)
  N. Takenaka, Y. Suzuki, H. Sakai, M. Nagaoka
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 118 Pages: 3646-3657
- DOI
  10.1021/jp5018696
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-24654137
[Journal Article] A Minimal Implementation of the AMBER-PAICS Interface for Ab Initio FMO-QM/MM-MD Simulation2013
- Author(s)
  Takuya Okamoto, Takeshi Ishikawa, Yoshiyuki Koyano, Norifumi Yamamoto, Kazuo Kuwata, Masataka Nagaoka
- Journal Title
  
  Bulletin of the Chemical Society of Japan
  
  Volume: 86(2) Issue: 2 Pages: 210-222
- DOI
  10.1246/bcsj.20120216
- NAID
  10031155742
- ISSN
  0009-2673, 1348-0634
- Language
  English
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23370068, KAKENHI-PROJECT-23770175, KAKENHI-PROJECT-24654137
[Journal Article] A Hybrid MC/MD Reaction Method with Rare Event-Driving Mechanism: Atomistic Realization of 2-Chlorobutane Racemization Process in DMF Solution2013
- Author(s)
  M. Nagaoka, Y. Suzuki, T. Okamoto, N. Takenaka
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 583 Pages: 80-86
- DOI
  10.1016/j.cplett.2013.08.017
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24654137
[Journal Article] Oxygen Entry through Multiple Pathways in T-state Human Hemoglobin2013
- Author(s)
  M. Takayanagi, I. Kurisaki, M. Nagaoka
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 117 Pages: 6082-6091
- DOI
  10.1021/jp401459b
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24654137
[Journal Article] An Improvement in Quantum Mechanical Description of Solute-Solvent Interactions in Condensed Systems via the Number-Adaptive Multiscale Quantum2012
- Author(s)
  N. Takenaka, Y. Kitamura, Y. Koyano, and M. Nagaoka
- Journal Title
  
  The Journal of Chmical Physics
  
  Volume: 137 Pages: 24501-24511
- DOI
  10.1063/1.4732307
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24654137
[Journal Article] A Ferryl-Oxo Species is Produced from Fenton's Reagent via Two-Step Pathway: Minimum Free-Energy Path Analysis2012
- Author(s)
  N. Yamamoto, N. Koga, M. Nagaoka
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 116 Pages: 14178-14182
- DOI
  10.1021/jp310008z
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24654137
[Journal Article] Structural Dynamics of Clamshell Rotation during the Incipient Relaxation Process of Photodissociated Carbonmonoxymyoglobin : Statistical Analysis by Perturbation Ensemble Method2010
- Author(s)
  M.Takayanagi, C.Iwahashi, M.Nagaoka
- Journal Title
  
  The Journal of Physical Chemistry B 114
  
  Pages: 12340-12348
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] A MinimalImplementation of the AMBER-GAUSSIAN Interface for Ab Initio QM/MM-MD Simulation2010
- Author(s)
  T.Okamoto, K.Yamada, Y.Koyano, T.Asada, N.Koga, M.Nagaoka
- Journal Title
  
  Journal of Computational Chemistry 32
  
  Pages: 932-942
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] A Minimal Implementation of the AMBER-GAUSSIAN Interface for Ab Initio QM/MM-MD Simulation2010
- Author(s)
  T.Okamoto, K.Yamada, Y.Koyano, T.Asada, N.Koga, M.Nagaoka
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 32 Pages: 932-942
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] Influence of Hydrostatic Pressure on Dynamics and Spatial Distribution of Protein Partial Molar Volume : Time-Resolved Surficial Kirkwood-Buff Approach2010
- Author(s)
  I.Yu, T.Tasaki, K.Nakada, M.Nagaoka
- Journal Title
  
  The Journal of Physical Chemistry B 114
  
  Pages: 12392-12397
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] Structural Dynamics of Clamshell Rotation during the Incipient Relaxation Process of Photodissociated Carbonmonoxymyoglobin : Statistical Analysis by Perturbation Ensemble Method2010
- Author(s)
  M.Takayanagi, C.Iwahashi, M.Nagaoka
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 114 Pages: 12340-12348
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] Influence of Hydrostatic Pressure on Dynamics and Spatial Distribution of Protein Partial Molar Vblume : Time-Resolved Surficial Kirkwood-Buff Approach2010
- Author(s)
  I.Yu, T.Tasaki, K.Nakada, M.Nagaoka
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 114 Pages: 12392-12397
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] Microscopic Hydration Mechanism in the Ammonia Dissolution Process : Importance of the Solute QM Polarization2010
- Author(s)
  N.Takenaka, Y.Koyano, M.Nagaoka
- Journal Title
  
  Chemical Physics Letters 485
  
  Pages: 119-123
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] Intrinsic Alteration in the Partial Molar Volume on the Protein Denaturation : Surficial Kirkwood-Buff Approach2009
- Author(s)
  I.Yu, M.Takayanagi, M.Nagaoka
- Journal Title
  
  Journal of Physical Chemistry B 113
  
  Pages: 3543-3547
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method : Importance of Description of Charge Distribution2009
- Author(s)
  N.Takenaka, Y.Koyano, Y.Nakagawa, M.Nagaoka
- Journal Title
  
  Journal of Computational Chemistry 31
  
  Pages: 1287-1296
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] Energy Flow Analysis in Proteins via Ensemble Molecular Dynamics Simulations : Time-Resolvedn Vibrational Analysis and Surficial Kirkwood-Buff Theory2009
- Author(s)
  M.Nagaoka, I.Yu, M.Takanagi
- Journal Title
  
  Proteins : Energy, Heat and Signal Flow
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] Intrinsic Alteration in the Partial Molar Volume on the Protein Denaturation : Surficial Kirkwood-Buff Approach2009
- Author(s)
  I. Yu, M. Takayanagi, M. Nagaoka
- Journal Title
  
  Journal of Physical Chemistry B 113
  
  Pages: 3543-3547
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] Surficial Kirkwood-Buff Approach on the Preferential Interaotion of Urea and Ectoine with Protein2008
- Author(s)
  I. Yu, M. Nagaoka
- Journal Title
  
  Proceedings of International Symposium on Frontiers of Computational Science 2008
  
  Pages: 9-14
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] Surficial Kirkwood-Buff Approach on the Preferential Interaction of Urea and Ectoine with Protein2008
- Author(s)
  I.Yu, M.Nagaoka
- Journal Title
  
  Proceedings of International Symposiumon Frontiers of Computational Science 2008
  
  Pages: 9-14
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] Conformation and Molecular Dynamics of Single Polystyrene Chain Confined in Coordination Nanospace2008
- Author(s)
  T. Uemura, S. Horike, K. Kitagawa, M. Mizuno, K. Endo, S. Bracco, A. Comotti, P. Sozzani, M. Nagaoka, S. Kitagawa
- Journal Title
  
  Journal of the American Chemical Society 130
  
  Pages: 6781-6788
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] Conformation and Molecular Dynamics of Single Polystyrene Chain Confined in Coordination Nanospace2008
- Author(s)
  T. Uemura, S. Horike, K. Kitagawa, M. Mizuno, K. Endo, S. Bracco, A. Comotti, P. Sozzani, M. Nagaoka, S. Kitagawa
- Journal Title
  
  Journal of the American Chemical Society 130
  
  Pages: 6781-6788
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] Conformation and Molecular Dynamics of Single Polystyrene Chain Confined in Coordination Nanospace2008
- Author(s)
  T. Uemura, S. Horike, K. Kitagawa, M. Mizuno, K. Endo, S. Bracco, A. Comotti, P. Sozzani, M. Nagaoka, S. Kitagawa.
- Journal Title
  
  Journal of the American Chemical Society 130
  
  Pages: 6781-6788
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] 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 Simulation2007
- Author(s)
  M. Nagaoka, Y. Ohta, H. Hitomi
- Journal Title
  
  Coord. Chem. Rev. 251
  
  Pages: 2522-2536
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] Elongation of Water Residence Time at the Protein Interior in Aqueous Solution with Ectoine2007
- Author(s)
  I. Yu, M. Nagaoka
- Journal Title
  
  Proceedings of International Symposium on Frontiers of Computational Science
  
  Pages: 269-273
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] 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 Simulation2007
- Author(s)
  M. Nagaoka, Y. Ohta, H. Hitomi
- Journal Title
  
  Coordination Chemistry Reviews 251
  
  Pages: 21-24
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] Microscopic Understanding of Preferential Exclusion of Compatible Solute Ectoine: Direct Interaction and Hydration Alteration2007
- Author(s)
  I. Yu, Y. Jindo, M. Nagaoka
- Journal Title
  
  Journal of Physical Chemistry B 111
  
  Pages: 10231-10238
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] 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 Simulation2007
- Author(s)
  M. Nagaoka, Y. Ohta, H. Hitomi
- Journal Title
  
  Coordination Chemistry Reviews 251,21-24
  
  Pages: 2522-2536
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] The Body-Centered Cubic Structure of Methyllithium Tetramer Crystal : Staggered Methyl Conformation by Electrostatic Stabilization via Intra-Tetramer Multipolarization2006
- Author(s)
  Y. Ohta, A Demura, T. Okamoto, H. Hitomi, M. Nagaoka
- Journal Title
  
  J. Phys. Chem. A 110
  
  Pages: 12640-12644
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] Nanochannel-Promoted Polymerization of Substituted Acetylenes in Porous Coordination Polymers2006
- Author(s)
  T.Uemura, S.Kitagawa, Y.Ohta, M.Nagaoka
- Journal Title
  
  Angewandte Chemie International Edition (in press)
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] Nanochannel-Promoted Polymerization of Substituted Acetylenes in Porous Coordination Polymer2006
- Author(s)
  T. Uemura, S. Kitagawa, Y. Ohta, M. Nagaoka
- Journal Title
  
  Angewandte Chemie International Edition 45
  
  Pages: 4218-4222
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] Nanochannel-Promoted Polymerization of Substituted Acetylenes in Porous Coordination Polymers2006
- Author(s)
  T. Uemura, R. Kitaura, Y. Ohta, M. Nagaoka, S. Kitagawa
- Journal Title
  
  Angewandte Chemie International Edition 45
  
  Pages: 4218-4222
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] Theoretical Study on Stabilities of N-terminal Partial Chains from Apo-Myoglobin2006
- Author(s)
  M.Takayanagi, I.Yu, M.Nagaoka
- Journal Title
  
  Chemical Physics Letters 421
  
  Pages: 300-304
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] The Body-Centered Cubic Structure of Methyllithium Tetramer Crystal : Staggered Methyl Conformation by Electrostatic Stabilization via Intra-Tetramer Multipolarization2006
- Author(s)
  Y. Ohta, A. Demura, T. Okamoto, H. Hitomi, M. Nagaoka
- Journal Title
  
  Journal of Physical Chemistry B 110, 25
  
  Pages: 12640-12644
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] Transition-state characterization of ammonia ionization process in aqueous solution via free-energy gradient method2006
- Author(s)
  Y.Koyano, Y.Oishi, Y.Nagase, M.Nagaoka
- Journal Title
  
  The Journal of Physical Chemistry A 110
  
  Pages: 4555-4563
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] The Body-Centered Cubic Structure of Methyllithium Tetramer Crystal : Staggered Methyl Conformation by Electrostatic Stabilization via Intra-Tetramer Multipolarization2006
- Author(s)
  Y.Ohta, A.Demura, T.Okamoto, H.Hitomi, M.Nagaoka
- Journal Title
  
  Journal of Physical Chemistry B 110, 25
  
  Pages: 12640-12644
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] Anisotropic Structural Relaxation and Its Correlation with the Excess Energy Diffusion in the Incipient Process of Photodissociated MbCO : High-Resolution Analysis via Ensemble Perturbation Method2006
- Author(s)
  M.Takayanagi, H.Okumura, M.Nagaoka
- Journal Title
  
  Journal of Physical Chemistry B 111, 4
  
  Pages: 864-869
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] Coarse-Grained Approach to Nonequilibrium Molecular Dynamics : Application to Relaxation process of Vibrationally Excited Hydrogen Fluoride in aqueous Solution2005
- Author(s)
  T.Okamoto, M.Nagaoka
- Journal Title
  
  Chemical Physics Letters 407
  
  Pages: 444-449
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] Slowdown of Water Diffusion around Protein in Aqueous Solution with Ectoine2004
- Author(s)
  I.Yu, M.Nagaoka
- Journal Title
  
  Chemical Physics Letters 388
  
  Pages: 316-321
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350010
[Journal Article] Slowdown of Water Diffusion around Protein in Aqueous Solution with Ectoine2004
- Author(s)
  I.Yu, M.Nagaoka
- Journal Title
  
  Chemical Physics Letters 388
  
  Pages: 316-321
- Data Source
  KAKENHI-PROJECT-16074207
[Journal Article] Ab Initio Study of Noncatalytic Beckmann Rearrangement and Hydrolysis of Cyclohexanone-Oxime in Subcritical and Supercritical Water Using the Polarizable Continuum Model2003
- Author(s)
  Y.Yamaguchi, N.Yasutake, M.Nagaoka
- Journal Title
  
  Journal of Molecular Structer (Theochem) 639
  
  Pages: 137-150
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350010
[Journal Article] Hydrated Structure of Ammonia-Water Molecule Pair via the Free Energy Gradient Method : Realization of Zero Gradient and Force Balance on Free Energy Surfaces2003
- Author(s)
  Y.Nagae, Y.Oishi, N.Naruse, M.Nagaoka
- Journal Title
  
  Journal of Chemical Physics 119・15
  
  Pages: 7972-7978
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350010
[Journal Article] Ab initio study of noncatalytic Beckmann rearrangement and hydrolysis of cyclohexanone-oxime in subcritical and supercritical water using the polarizable continuum model2003
- Author(s)
  Y.Yamaguchi, N.Yasutake, M.Nagaoka
- Journal Title
  
  Journal of Molecular Structer(Theochem) 639
  
  Pages: 137-150
- Data Source
  KAKENHI-PROJECT-15350010
[Journal Article] Ab Initio Study of Noncatalytic Beckmann Rearrangement and Hydrolysis of Cyclohexanone-Oxime in Subcritical and Supercritical Water Using the Polarizable Continuui Model2003
- Author(s)
  Y.Yamaguchi, N.Yasutake, M.Nagaoka
- Journal Title
  
  Journal of Molecular Structer(Theochem) 639
  
  Pages: 137-150
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15350010
[Journal Article] Structure Optimization of Solute Molecules via Free Energy Gradient Method2003
- Author(s)
  M.Nagaoka
- Journal Title
  
  Bulletin of the Korean Chemical Society 24・6
  
  Pages: 805-808
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350010
[Journal Article] 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
- Author(s)
  Y.Koyano, N.Takenaka, Y.Nakagawa, M.Nagaoka
- Journal Title
  
  Bulletin of the Chemical Society of Japan (印刷中)
- NAID
  10027174198
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Journal Article] An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method II : Primary Importance of Reproducing Electrostatic Interaction in the QM/MM Framework
- Author(s)
  Y.Koyano, N.Takenaka, Y.Nakagawa, M.Nagaoka
- Journal Title
  
  Journal of Computational Chemistry (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Microscopic Mechanism of SEI Film Formation in Highly Concentrated Electrolytes Based on Nonflammable Trimethyl Phosphate Solvent2019
- Author(s)
  A. Bouibes, N. Takenaka, S. Saha, M. Nagaoka
- Organizer
  APATCC2019
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19F19040
[Presentation] Theoretical Study of Salt Concentration Effect on SEI Film Formation in Non-Flammable Electrolyte2019
- Author(s)
  A. Bouibes, N. Takenaka, S. Saha, M. Nagaoka
- Organizer
  第60回電池討論会
- Data Source
  KAKENHI-PROJECT-19F19040
[Presentation] Microscopic Mechanism of SEI Layer Formation in Highly Concentrated Electrolytes Based on the Nonflammable Trimethyl Phosphate Solvent2019
- Author(s)
  A. Bouibes, N. Takenaka, S. Saha, M. Nagaoka
- Organizer
  Materials Research Meeting (MRM2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19F19040
[Presentation] Microscopic Mechanism of SEI Layer Formation in Highly Concentrated Electrolytes Based on the Nonflammable Trimethyl Phosphate Solvent2019
- Author(s)
  A. Bouibes, N. Takenaka, S. Saha, M. Nagaoka
- Organizer
  化学反応経路探索のニューフロンティア（SRPS2019）
- Data Source
  KAKENHI-PROJECT-19F19040
[Presentation] 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－2018
- Author(s)
  吉田正一、北村勇吉、長岡正隆
- Organizer
  第12回分子科学討論会 2018福岡
- Data Source
  KAKENHI-PROJECT-16KT0053
[Presentation] 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2018
- Author(s)
  北村勇吉、長岡正隆
- Organizer
  第32回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-16KT0053
[Presentation] 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2017
- Author(s)
  松本健太郎, S.K.Sankaran, 高柳昌芳, 古賀伸明, 長岡正隆
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0053
[Presentation] How structural changes affect the paranitrophenol spectrum in aqueous solution: Insights from multiconfigurational calculations and the free energy gradient method2017
- Author(s)
  C. Bistafa, Y. Kitamura, M. Nagaoka, S. Canuto
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0053
[Presentation] A Computational Investigation for Determining the Most Stable Isomer of Zirconium bis(phenoxy-imine) Cation2017
- Author(s)
  S.Saha, K.Matsumoto, M.Takayanagi, S.K.Sankaran, N.Koga, M.Nagaoka
- Organizer
  Asia-Pacific Conference of Theoretical and Computational Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0053
[Presentation] 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2016
- Author(s)
  北村勇吉、長岡正隆
- Organizer
  第１０回分子科学討論会
- Place of Presentation
  神戸ファッションマート
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PROJECT-16KT0053
[Presentation] The Electronic Transitions of Paranitrophenol and Paranitrophenolate in Gas and Water: A Study Combining Ab Initio Multiconfigurational Calculations and the Free Energy Gradient Method2016
- Author(s)
  Carlos Bistafa, Yukichi Kitamura, Masataka Nagaoka, Sylvio Canuto
- Organizer
  Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems
- Place of Presentation
  Fukui Institute for Fundmental Chemistry
- Year and Date
  2016-10-26
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0053
[Presentation] 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2014
- Author(s)
  高柳昌芳，栗崎以久男, 長岡正隆
- Organizer
  第二回CUTEシンポジウム
- Place of Presentation
  津
- Year and Date
  2014-10-30
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 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2014
- Author(s)
  竹中規雄、長岡正隆
- Organizer
  第二回CUTEシンポジウム
- Place of Presentation
  津
- Year and Date
  2014-10-30
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 二次電池電極SEI膜形成の分子論的解析2014
- Author(s)
  長岡正隆
- Organizer
  第29回(平成26年度第1回)スパコンセミナー
- Place of Presentation
  東京
- Year and Date
  2014-06-26
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 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-2014
- Author(s)
  長岡正隆
- Organizer
  第二回CUTEシンポジウム
- Place of Presentation
  津
- Year and Date
  2014-10-30
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 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2014
- Author(s)
  長岡正隆
- Organizer
  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
- Place of Presentation
  理化学研究所
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 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2014
- Author(s)
  長岡正隆
- Organizer
  ポスト京に向けたTCCIインフォーマル研究会
- Place of Presentation
  名古屋
- Year and Date
  2014-05-21
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 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2013
- Author(s)
  高柳昌芳，栗崎以久男, 平尾昌吾，長岡正隆
- Organizer
  第7回分子科学討論会
- Place of Presentation
  京都テルサ
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Explicit solvent effects on vibrational spectra of glycine: Vibrational frequency analysis using2013
- Author(s)
  Y. Kitamura, N. Takenaka, Y. Koyano, M. Nagaoka
- Organizer
  5th JCS international symposium on theoretical chemistry
- Place of Presentation
  Nara/Japan
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] タンパク質における緩和と反応の統計的アプローチ2013
- Author(s)
  長岡正隆
- Organizer
  生物物質科学の展望
- Place of Presentation
  分子科学研究所
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Spontaneous Conformational Change of the C-terminal Region of U1A Suggests a Combined2013
- Author(s)
  I .Kurisaki, M. Takayanagi, M. Nagaoka
- Organizer
  5th JCS international symposium on theoretical chemistry
- Place of Presentation
  Nara/Japan
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] タンパク質における緩和と反応の統計的アプローチ2013
- Author(s)
  長岡正隆
- Organizer
  分野１×分野２シンHPCI戦略プログラムポジウム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-』
- Place of Presentation
  名古屋大学
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] A Hybrid MC/MD Reaction Method with Rare Event-Driving Mechanism: Atomistic Realization of 2-chlorobutane Racemization Process in DMF Solution2013
- Author(s)
  Masataka Nagaoka
- Organizer
  XVIIIth International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP2013)
- Place of Presentation
  Paraty, Brazil
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Multiple oxygen entry pathways in T-state human hemoglobin revealed by ensemble MD2013
- Author(s)
  M. Takayanagi, I. Kurisaki, M. Nagaoka
- Organizer
  5th JCS international symposium on theoretical chemistry
- Place of Presentation
  Nara/Japan
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 2-Chlorobutane racemization process in DMF solution: Application of hybrid MC/MD reaction2013
- Author(s)
  Y. Suzuki, T. Okamoto, N. Takenaka, M. Nagaoka
- Organizer
  5th JCS international symposium on theoretical chemistry
- Place of Presentation
  Nara/Japan
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] ジメチルホルムアミド中における２－クロロブタンのラセミ化過程のアトミスティックシミュレーション2013
- Author(s)
  鈴木雄一, 岡本拓也，竹中規雄，長岡正隆
- Organizer
  第7回分子科学討論会
- Place of Presentation
  京都テルサ
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Electrolyte-Dependent Characteristics of the Solid Electrolyte Interphase Film Formation in the2013
- Author(s)
  N. Takenaka, Y. Suzuki, H.Sakai, M. Nagaoka
- Organizer
  5th JCS international symposium on theoretical chemistry
- Place of Presentation
  Nara/Japan
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 二次電池電極の固体電解質界面(SEI)形成に対する電解液依存性2013
- Author(s)
  竹中規雄，鈴木雄一，酒井裕史，長岡正隆
- Organizer
  第7回分子科学討論会
- Place of Presentation
  京都テルサ
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Exploring Free-Energy Landscapes of Chemical Dynamics in Molecular Condensed States: Ab Initio QM/MM-MD Free-Energy Gradient (FEG) Method and Ensemble MD Method2012
- Author(s)
  M. Nagaoka
- Organizer
  XVIth International Workshop on Quantum Systems in Chemistry and Physics
- Place of Presentation
  Turku/Finland
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] On the Smoothing of Free Energy Landscape of Neutral-Form Glycine Conformers in Aqueous Solution2012
- Author(s)
  Y. Kitamura, N. Takenaka, Y. Koyano, M. Nagaoka
- Organizer
  JST International Symposium on Multi-scale Simulation of Condensed-phase Reaction Systems
- Place of Presentation
  Nagoya/Japan
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 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2012
- Author(s)
  高柳昌芳，栗崎以久男, 長岡正隆
- Organizer
  第50回日本生物物理学会
- Place of Presentation
  名古屋大学
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 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2012
- Author(s)
  北村勇吉，竹中規雄，小谷野哲之，長岡正隆
- Organizer
  第6回分子科学討論会
- Place of Presentation
  東京大学本郷キャンパス
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 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2012
- Author(s)
  優乙石，中田恭子，長岡正隆
- Organizer
  第50回日本生物物理学会
- Place of Presentation
  名古屋大学
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Exploring Free-Energy Landscapes of Chemical Dynamics in Molecular Condensed States: Ab Initio QM/MM-MD Free-Energy Gradient (FEG) Method2012
- Author(s)
  M.Nagaoka
- Organizer
  7th International Meeting on Photodynamics and Related Aspects
- Place of Presentation
  Sao Paulo/Brazil
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Computational Chemical Analysis of the Nanostructures of the Macromolecular Polymer Membranes2012
- Author(s)
  Y. Suzuki, Y. Koyano, T. Okamoto, M. Nagaoka
- Organizer
  JST International Symposium on Multi-scale Simulation of Condensed-phase Reaction Systems
- Place of Presentation
  Nagoya/Japan
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] U1A Undergoes Partial Unfolding of Helix-C through RNA-Binding Process: Molecular Dynamics Simulation Study2012
- Author(s)
  I. Kurisaki, M. Takayanagi, M. Nagaoka
- Organizer
  The 16th International Annual Symposium on Computational Science and Engineering
- Place of Presentation
  Chiang Mai/Thailand
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 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2012
- Author(s)
  高柳昌芳，栗崎以久男, 長岡正隆
- Organizer
  第6回分子科学討論会
- Place of Presentation
  東京大学本郷キャンパス
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Conformational change of U1A protein: molecular dynamics simulation study2012
- Author(s)
  I. Kurisaki, M. Takayanagi, M. Nagaoka
- Organizer
  JST International Symposium on Multi-scale Simulation of Condensed-phase Reaction Systems
- Place of Presentation
  Nagoya/Japan
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 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2012
- Author(s)
  竹中規雄，北村勇吉，小谷野哲之，長岡正隆
- Organizer
  第6回分子科学討論会
- Place of Presentation
  東京大学本郷キャンパス
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Visualization of the Protein Transfer Free Energy: Toward the Microscopic Understanding of the Molecular Crowding Effect2012
- Author(s)
  I. Yu, K. Nakada, M. Nagaoka
- Organizer
  JST International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems
- Place of Presentation
  Nagoya/Japan
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 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2012
- Author(s)
  優乙石，中田恭子，長岡正隆
- Organizer
  第6回分子科学討論会
- Place of Presentation
  東京大学本郷キャンパス
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] A Molecular Mechanism of Induced-fit of U1A Protein2012
- Author(s)
  栗崎以久男,高柳昌芳,長岡正隆
- Organizer
  第50回日本生物物理学会
- Place of Presentation
  名古屋大学
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Multi-Scale Simulation of Condensed-Phase Reacting Systems Computional Science and Engineerin2012
- Author(s)
  M.Nagaoka
- Organizer
  The 2nd International Synposium on Large-scale Computational Science and Engineering
- Place of Presentation
  Science Council of Japan,Tokyo/Japan
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 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 Energy2012
- Author(s)
  I. Yu, K. Nakada, M. Nagaoka
- Organizer
  JST International Symposium on Multi-scale Simulation of Condensed-phase Reaction Systems
- Place of Presentation
  Nagoya/Japan
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Computational Approach to the Optimization Method of the Reaction Pathway on the Free Energy Surface2012
- Author(s)
  T. Asada, K. Sakurai, M. Nagaoka
- Organizer
  JST International Symposium on Multi-scale Simulation of Condensed-phase Reaction Systems
- Place of Presentation
  Nagoya/Japan
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Implementation of AMBER-PAICS Interface2012
- Author(s)
  T. Okamoto, T. Ishikawa, Y. Koyano, N. Yamamoto, K. Kuwata, M. Nagaoka
- Organizer
  JST International Symposium on Multi-scale Simulation of Condensed-phase Reaction Systems
- Place of Presentation
  Nagoya/Japan
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 化学反応のマルチスケールシミュレーション2011
- Author(s)
  長岡正隆
- Organizer
  計算数理工学フォーラム
- Place of Presentation
  愛知工業大学本山キャンパス(愛知県)
- Year and Date
  2011-03-30
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2010
- Author(s)
  竹中規雄、小谷野哲之、北村勇吉、麻田俊雄、長岡正隆
- Organizer
  第13回理論化学討論会
- Place of Presentation
  北海道大学(北海道)
- Year and Date
  2010-05-24
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Ammonia dissolution process into water : An approach by the free energy gradient method.2010
- Author(s)
  長岡正隆
- Organizer
  The International Chemical Congress of Pacific Basin Societies(Pacifichem 2010)
- Place of Presentation
  Honolulu, Hawaii/USA.
- Year and Date
  2010-12-16
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Molecular Picture of Protein Volume Paradox : A Study by Surficial Kirkwood-Buff Integral Method2010
- Author(s)
  優乙石, 長岡正隆
- Organizer
  The Fourth Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Port Dickson/Malaysia.
- Year and Date
  2010-12-22
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2010
- Author(s)
  小谷野哲之、竹中規雄、長岡正隆
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪大学(大阪府)
- Year and Date
  2010-09-17
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2010
- Author(s)
  優乙石、中田恭子、長岡正隆
- Organizer
  第11回極限環境生物学会年会
- Place of Presentation
  京都大学(京都府)
- Year and Date
  2010-11-15
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 芳香族アミド膜の重合反応過程に関する理論的研究2010
- Author(s)
  鈴木雄一, 小谷野哲之, 長岡正隆
- Organizer
  第24回分子シミュレーション討論会
- Place of Presentation
  福井県県民ホール(福井県)
- Year and Date
  2010-11-24
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Ammonia dissolution process into water : An approach by the free energy gradient method.2010
- Author(s)
  M.Nagaoka
- Organizer
  The International Chemical Congress of Pacific Basin Societies(Pacifichem 2010)
- Place of Presentation
  Honolulu, Hawaii, USA
- Year and Date
  2010-12-16
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2010
- Author(s)
  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
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪大学(大阪府)
- Year and Date
  2010-09-16
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 生体高分子の分子動力学シミュレーション-現状と展望-2010
- Author(s)
  長岡正隆
- Organizer
  岡山大・立命館大共催研究会力学と統計力学のはざま
- Place of Presentation
  立命館大学(滋賀県)
- Year and Date
  2010-09-26
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2010
- Author(s)
  竹中規雄、小谷野哲之、北村勇吉、麻田俊雄、長岡正隆
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪大学(大阪府)
- Year and Date
  2010-09-17
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2010
- Author(s)
  北村勇吉, 竹中規雄, 長岡正隆
- Organizer
  第24回分子シミュレーション討論会
- Place of Presentation
  福井県県民ホール(福井県)
- Year and Date
  2010-11-25
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2010
- Author(s)
  優乙石、中田恭子、長岡正隆
- Organizer
  第48回生物物理学会年会
- Place of Presentation
  東北大学(宮城県)
- Year and Date
  2010-09-21
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 光解離MbCOにおけるclamshell rotationの高分解能解析2010
- Author(s)
  高柳昌芳, 長岡正隆
- Organizer
  第24回分子シミュレーション討論会
- Place of Presentation
  福井県県民ホール(福井県)
- Year and Date
  2010-11-24
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2010
- Author(s)
  小谷野哲之、竹中規雄、長岡正隆
- Organizer
  第13回理論化学討論会
- Place of Presentation
  北海道大学(北海道)
- Year and Date
  2010-05-24
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2010
- Author(s)
  優乙石、中田恭子、長岡正隆
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪大学(大阪府)
- Year and Date
  2010-09-16
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2010
- Author(s)
  高柳昌芳、長岡正隆
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪大学(大阪府)
- Year and Date
  2010-09-16
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Computational Chemical Studies Toward Dealing with ProteinFunctions-Turning around Myoglobin-2010
- Author(s)
  M.Nagaoka
- Organizer
  Pure and Applied Chemistry International Conference 2010(PACCON 2010)
- Place of Presentation
  Ubon Ratchathani/Thailand
- Year and Date
  2010-06-22
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2010
- Author(s)
  杉山孝行、太田雄介、長岡正隆
- Organizer
  第24回分子シミュレーション討論会
- Place of Presentation
  福井県県民ホール(福井県)
- Year and Date
  2010-11-25
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] QM/MM法を用いたTxypsin-BPTIにおける触媒反応経路最適化に関する理論的研究2010
- Author(s)
  麻田俊雄、竹中規雄、小谷野哲之、長岡正隆、小関史朗
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪大学(大阪府)
- Year and Date
  2010-09-14
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Anisotropic Relaxation Pathway of Excess Energy of Photolyzed MbCO by Perturbation Ensemble Method2010
- Author(s)
  高柳昌芳, 長岡正隆
- Organizer
  The Fourth Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Port Dickson/Malaysia.
- Year and Date
  2010-12-22
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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-2010
- Author(s)
  長岡正隆
- Organizer
  第106回触媒討論会
- Place of Presentation
  山梨大学(山梨県)
- Year and Date
  2010-09-17
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2009
- Author(s)
  麻田俊雄, 竹中規雄, 小谷野哲之, 長岡正隆, 小関史朗
- Organizer
  第3回分子科学討論会名古屋2009
- Place of Presentation
  名古屋大学
- Year and Date
  2009-09-24
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Toward Absolute Reaction Rate Theory In Solution Via Free Energy Gradient Method With Extensive Molecular Dynamics Simulations2009
- Author(s)
  長岡正隆
- Organizer
  ANSCSE13 (Annual Symposium on Computational Science and Engineering)
- Place of Presentation
  Bangkok/Thailamd.
- Year and Date
  2009-03-27
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Anisotropic Relaxation Pathway of Excess Energy of Photolyzed MbCO by Perturbation Ensemble Method2009
- Author(s)
  M.Takayanagi, M.Nagaoka
- Organizer
  The Fourth Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Port Dickson/Malaysia
- Year and Date
  2009-12-22
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2009
- Author(s)
  竹中規雄, 小谷野哲之, 長岡正隆
- Organizer
  第23回分子シミュレーション討論会
- Place of Presentation
  名古屋市中小企業振興会館
- Year and Date
  2009-11-30
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] タンパク質体積パラドックスの分子描像:表面カークウッド-バフ積分法による考察2009
- Author(s)
  優乙石, 長岡正隆
- Organizer
  第47回生物物理学会年会
- Place of Presentation
  徳島
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2009
- Author(s)
  高柳昌芳, 大槻進, 長岡正隆
- Organizer
  第23回分子シミュレーション討論会
- Place of Presentation
  名古屋市中小企業振興会館
- Year and Date
  2009-11-30
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method : Importance of Reproducing Solute Charge Distribution2009
- Author(s)
  N.Takenaka, Y.Koyano, M.Nagaoka
- Organizer
  The Fourth Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Port Dickson/Malaysia
- Year and Date
  2009-12-22
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Toward Absolute Reaction Rate Theory In Solution Via Free Energy Gradient Method With Extensive Molecular Dynamics Simulations2009
- Author(s)
  M. Nagaoka
- Organizer
  ANSCSE13 (Annual Symposium on Computational Science and Engineering)
- Place of Presentation
  Bangkok/Thailamd
- Year and Date
  2009-03-27
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2009
- Author(s)
  小谷野哲之, 竹中規雄, 長岡正隆
- Organizer
  第3回分子科学討論会名古屋2009
- Place of Presentation
  名古屋大学
- Year and Date
  2009-09-24
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2009
- Author(s)
  高柳昌芳, 大槻進, 長岡正隆
- Organizer
  第3回分子科学討論会名古屋2009
- Place of Presentation
  名古屋大学
- Year and Date
  2009-09-24
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2009
- Author(s)
  小谷野哲之, 竹中規雄, 長岡正隆
- Organizer
  第23回分子シミュレーション討論会
- Place of Presentation
  名古屋市中小企業振興会館
- Year and Date
  2009-11-30
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2009
- Author(s)
  優乙石, 長岡正隆
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京大学
- Year and Date
  2009-05-30
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2009
- Author(s)
  岡本拓也, 長岡正隆
- Organizer
  第3回分子科学討論会名古屋2009
- Place of Presentation
  名古屋大学
- Year and Date
  2009-09-24
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Toward Absolute Reaction Rate Theory in Solution via Free Energy Gradient Method with Extensive QM/MM Molecular Dynamics Simulations2009
- Author(s)
  長岡正隆
- Organizer
  The 3rd Japan-Czech-Slovak symposium on Theoretical and Computational Chemistry
- Place of Presentation
  Bratislava/Slovak Republic.
- Year and Date
  2009-10-10
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2009
- Author(s)
  竹中規雄, 麻田俊雄, 小谷野哲之, 長岡正隆
- Organizer
  第3回分子科学討論会名古屋2009
- Place of Presentation
  名古屋大学
- Year and Date
  2009-09-22
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2009
- Author(s)
  優乙石, 長岡正隆
- Organizer
  第3回分子科学討論会名古屋2009
- Place of Presentation
  名古屋大学
- Year and Date
  2009-09-23
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2009
- Author(s)
  優乙石, 長岡正隆
- Organizer
  第3回分子科学討論会名古屋2009
- Place of Presentation
  名古屋大学
- Year and Date
  2009-09-24
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Toward Absolute Reaction Rate Theory in Solution via Free Energy Gradient Method with Extensive QM/MM Molecular Dynamics Simulations2009
- Author(s)
  M.Nagaoka
- Organizer
  The 3rd Japan-Czech-Slovak symposium on Theoretical and Computational Chemistry
- Place of Presentation
  Bratislava/Slovak Republic
- Year and Date
  2009-10-10
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] タンパク質体積パラドックスの分子描像 : 表面カークウッド-バフ積分法による考察2009
- Author(s)
  優乙石, 長岡正隆
- Organizer
  第47回生物物理学会年会
- Place of Presentation
  徳島
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Molecular Picture of Protein Volume Paradox : A Study by Surficial Kirkwood-Buff Integral Method2009
- Author(s)
  I.Yu, M.Nagaoka
- Organizer
  The Fourth Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Port Dickson/Malaysia
- Year and Date
  2009-12-22
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2009
- Author(s)
  高柳昌芳, 長岡正隆
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京大学
- Year and Date
  2009-05-30
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 化学反応と分子シミュレーション2008
- Author(s)
  長岡正隆
- Organizer
  第2回分子シミュレーションスクール
- Place of Presentation
  岡崎コンファレンスセンター
- Year and Date
  2008-12-24
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 凝集系化学反応とポテンシャル関数2008
- Author(s)
  長岡正隆
- Organizer
  第22回分子シミュレーション討論会
- Place of Presentation
  岡山大学創立五十周年記念館/岡山市
- Year and Date
  2008-11-17
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2008
- Author(s)
  小谷野哲之, 竹中規雄, 長岡正隆
- Organizer
  第2回分子科学討論会
- Place of Presentation
  福岡国際会議場/福岡市
- Year and Date
  2008-09-27
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2008
- Author(s)
  竹中規雄、小谷野哲之、中川幸紀、長岡正隆
- Organizer
  日本化学会第88春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] Absolute Reaction Rates in Solution via Free Energy Gradient Method with Molecular Dynamics Simulations2008
- Author(s)
  長岡正隆
- Place of Presentation
  Sydney/Australia.
- Year and Date
  2008-09-18
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] On the Intermolecular Energy Transfer around Vibrationally Excited Hydrogen Fluoride in Aqueous Solution : A Molecular Dynamics Simulation Study2008
- Author(s)
  岡本拓也, 長岡正隆
- Organizer
  World Association of Theoretical and Computational Chemists
- Place of Presentation
  Sydney/Australia.
- Year and Date
  2008-09-15
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2008
- Author(s)
  岩橋知令, 高柳昌芳, 長岡正隆
- Organizer
  第2回分子科学討論会
- Place of Presentation
  福岡国際会議場/福岡市
- Year and Date
  2008-09-27
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2008
- Author(s)
  山田健太, 麻田俊夫, 長岡正隆, 古賀伸明
- Organizer
  第2回分子科学討論会
- Place of Presentation
  福岡国際会議場/福岡市
- Year and Date
  2008-09-27
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Adsorption state and Behavior of Small Molecules in Nanochanneled Metal-Organic Frameworks : An Electronic State Calculation2008
- Author(s)
  Y. Ohta, H. Hitomi, M. Nagaoka
- Organizer
  World Association of Theoretical and Computational Chemists 2008
- Place of Presentation
  Sydney/Australia
- Year and Date
  2008-09-15
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2008
- Author(s)
  小谷野哲之, 竹中規雄, 長岡正隆
- Organizer
  第22回分子シミュレーション討論会
- Place of Presentation
  岡山大学創立五十周年記念館/岡山市
- Year and Date
  2008-11-17
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 化学反応と分子シミュレーション2008
- Author(s)
  長岡正隆
- Organizer
  第2回分子シミュレーションスクール
- Place of Presentation
  岡崎コンファレンスセンター/岡崎市
- Year and Date
  2008-12-24
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] On the Intermolecular Energy Transfer around Vibrationally Excited Hydrogen Fluoride in Aqueous Solution : A Molecular Dynamics Simulation study2008
- Author(s)
  T. Okamoto, M. Nagaoka
- Organizer
  World Association of Theoretical and Computational Chemists 2008
- Place of Presentation
  Sydney/Australia
- Year and Date
  2008-09-15
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Absolute Reaction Rates in Solution via Free Energy Gradient Method with Molecular Dynamics Simulations2008
- Author(s)
  M. Nagaoka
- Organizer
  World Association of Theoretical and Computational Chemists 2008
- Place of Presentation
  Sydney/Australia
- Year and Date
  2008-09-18
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2008
- Author(s)
  太田雄介, 人見晴子, 長岡正隆
- Organizer
  第3回計算科学フロンティアフォーラム
- Place of Presentation
  東京ガーデンパレス/東京都
- Year and Date
  2008-09-09
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2008
- Author(s)
  高柳昌芳, 岩橋知令, 長岡正隆
- Organizer
  第3回計算科学フロンティアフォーラム
- Place of Presentation
  東京ガーデンパレス/東京都
- Year and Date
  2008-09-09
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Microscopic Hydration Mechanism in the Ammonia Dissolution Process : Importance of the Solute QM Polarization2008
- Author(s)
  N. Takenaka, Y. Koyano, M. Nagaoka
- Organizer
  World Association of Theoretical and Computational Chemists 2008
- Place of Presentation
  Sydney/Australia
- Year and Date
  2008-09-15
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] 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2008
- Author(s)
  中川幸紀, 小谷野哲之, 竹中規夫, 長岡正隆
- Organizer
  日本化学会第88春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] Toward Understanding Protein Functions: A Computational Chemical Approach2008
- Author(s)
  M. Nagaoka
- Organizer
  Joint Symposium of "5th Japan-Chaina Crossover Science Symposium (JCCSS5)
- Place of Presentation
  Mito
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] 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2008
- Author(s)
  優乙石、長岡正隆
- Organizer
  日本化学会第88春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] Molecular Theoretical Understanding of the Stabilization Effect of Compatible Solute Ectoine on the Structure and Reactivity of Proteins2007
- Author(s)
  I. Yu, M. Nagaoka
- Organizer
  The 67th Okazaki Conference Molecular Science and Chemical Biology of Biomolecular Function
- Place of Presentation
  Okazaki
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] 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全性の解析2007
- Author(s)
  小谷野哲之、竹中規雄、中川幸紀、長岡正隆
- Organizer
  第10回理論化学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] Theoretical Study on Small Molecules Adsorption in Metal-Organic Frameworks II: A Molecular Mechanical and Monte Carlo Study2007
- Author(s)
  H. Hitomi, Y. Ohta, M. Nagaoka, R. Matsuda, S. Kitagawa
- Organizer
  Third International Symposium on Chemistry of Coordination Space -ISCCS 2007-
- Place of Presentation
  Awaji
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] 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2007
- Author(s)
  小谷野哲之、竹中規雄、中川幸紀、長岡正隆
- Organizer
  第1回分子科学討論会
- Place of Presentation
  仙台
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] 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2007
- Author(s)
  岡本拓也、長岡正隆
- Organizer
  第10回理論化学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] 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2007
- Author(s)
  岩橋知令、高柳昌芳、長岡正隆
- Organizer
  第21回分子シミュレーション討論会
- Place of Presentation
  金沢
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] Free Energy Gradient Method: Statistically Studying densed-State Chemistry with Molecular Dynamics Simulations2007
- Author(s)
  M. Nagaoka
- Organizer
  The 3rd Asian Pacific Conference on Theoretical & Computational Chemistry
- Place of Presentation
  Bejing (China)
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] 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2007
- Author(s)
  高柳昌芳、岩橋知令、長岡正隆
- Organizer
  第21回分子シミュレーション討論会
- Place of Presentation
  金沢
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] 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2007
- Author(s)
  優乙石、長岡正隆
- Organizer
  第1回分子科学討論会
- Place of Presentation
  仙台
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] リガンド光解離により生じるMbCO構造変形の理論的解析2007
- Author(s)
  高柳昌芳、奥村博人、長岡正隆
- Organizer
  第10回理論化学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] 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2007
- Author(s)
  高柳昌芳、岩橋知令、長岡正隆
- Organizer
  第1回分子科学討論会
- Place of Presentation
  仙台
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] 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2007
- Author(s)
  優乙石、長岡正隆
- Organizer
  第10回理論化学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] Anisotropic Structural Expansion of Photodissociated MbCO: Analysis via Ensemble Perturbation Method2007
- Author(s)
  M. Takayanagi, H. Okumura, M. Nagaoka
- Organizer
  The 3rd Asian Pacific Conference on Theoretical & Computational Chemistry
- Place of Presentation
  Bejing (China)
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] 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2007
- Author(s)
  中川幸紀, 小谷野哲之, 竹中規夫, 長岡正隆
- Organizer
  第21回分子シミュレーション討論会
- Place of Presentation
  金沢
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] Statistically Studying Condensed-State Chemistry with Molecular Dynamics Simulations2007
- Author(s)
  M. Nagaoka
- Organizer
  International Symposium on "Molecular Theory for Real Systems
- Place of Presentation
  Kyoto
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] Anisotropic Structural Expansion of Photodissociated MbCO: Theoretical Analysis via Ensemble Perturbation Method2007
- Author(s)
  M. Takayanagi, C. Iwahashi, M. Nagaoka
- Organizer
  The 67th Okazaki Conference Molecular Science and Chemical Biology of Biomolecular Function
- Place of Presentation
  Okazaki
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] Structural Optimization of Ammonia Ionization Process in Aqueous Solution via Free Energy Gradient Method2007
- Author(s)
  Y. Koyano, N. Takenaka, Y. Nakagawa, M. Nagaoka
- Organizer
  The 3rd Asian Pacific Conference on Theoretical & Computational Chemistry
- Place of Presentation
  Bejing (China)
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] 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2007
- Author(s)
  人見晴子、太田雄介, 長岡正隆、松田亮太郎、北川進
- Organizer
  第10回理論化学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] 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2007
- Author(s)
  太田雄介、人見晴子、岡本拓也、長岡正隆
- Organizer
  第21回分子シミュレーション討論会
- Place of Presentation
  金沢
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] Microscopic Understanding of Preferential Exclusion of Compatible Solute Ectoine: Surficial Kirkwood-Buff Approach2007
- Author(s)
  I. Yu, M. Nagaoka
- Organizer
  The 3rd Asian Pacific Conference on Theoretical & Computational Chemistry
- Place of Presentation
  Bejing (China)
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] Theoretical Study on Small Molecules Adsorption in Metal-Organic Frameworks I: An Electronic State Calculation2007
- Author(s)
  Y. Ohta, H. Hitomi, M. Nagaoka, R. Matsuda, S. Kitagawa
- Organizer
  Third International Symposium on Chemistry of Coordination Space -ISCCS 2007-
- Place of Presentation
  Awaji
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] Monte Carlo Simulation on Small Molecules Adsorption in Microporous Coordination Polymers2006
- Author(s)
  M. Nagaoka
- Organizer
  XIIth International Congress of Quantum Chemistry Satellite Symposium : Large Molecular Systems
- Place of Presentation
  Okazaki, Japan
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16074207
[Presentation] 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2001
- Author(s)
  優乙石、中田恭子、長岡正隆
- Organizer
  日本化学会第91春季年会
- Place of Presentation
  要旨集
- Year and Date
  2001-03-11
- Data Source
  KAKENHI-PROJECT-20550011
[Presentation] Toward Controlling Complex Chemical Reactions in the "Molecular Aggregation States" -From Multiscale Simulation to Computational Mollecular Technology-
- Author(s)
  M.Nagaoka
- Organizer
  Tenth Triennial Congress of the World Association of Theoretical and Computational Chemists(WATOC2014)
- Place of Presentation
  Santiago,Chile
- Year and Date
  2014-10-05 – 2014-10-10
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] A Hybrid MC/MD Reaction Method with Rare Event-Driving Mechanism: Atomistic Realization of 2-Chlorobutane Racemization Process in DMS Solution
- Author(s)
  M.Nagaoka
- Organizer
  Molecular Complexity in Modern Chemistry(MCMC2014)
- Place of Presentation
  Moscow,Russia
- Year and Date
  2014-09-13 – 2014-09-16
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Computational Molecular Technology towards Macroscopic Chemical Phenomena -Molecular Control of Complex Chemical Reactions, Stereospecificity and Aggregate Structures-
- Author(s)
  M.Nagaoka
- Organizer
  11th International Conference of Computational Methods in Sciences and Engineering(ICCMSE 2015)
- Place of Presentation
  Athens,Greece
- Year and Date
  2015-03-20 – 2015-03-23
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] 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-
- Author(s)
  長岡正隆
- Organizer
  日本化学会第95春季年会
- Place of Presentation
  船橋
- Year and Date
  2015-03-26 – 2015-03-29
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Toward Controlling Complex Chemical Reactions in the "Molecular Aggregation States" -From Multiscale Simulation to Computational Molecular Technology-
- Author(s)
  M.Nagaoka
- Organizer
  Electronic Structure: Principles and Applications 2014(ESPA2014)
- Place of Presentation
  Badajoz,Spain
- Year and Date
  2014-07-02 – 2014-07-04
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Toward Controlling Complex Chemical Reactions in the "Molecular Aggregation States"-From Multiscale Simulation to Computational Molecular Technology-
- Author(s)
  M.Nagaoka
- Organizer
  XIXth International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP-XIX)
- Place of Presentation
  Taipei,Taiwan
- Year and Date
  2014-11-11 – 2014-11-17
- Invited
- Data Source
  KAKENHI-PROJECT-24654137
[Presentation] Toward Controlling Complex Chemical Reactions in the Molecular Aggregation States -From Multiscale Simulation to Computational Mollecular Technology-
- Author(s)
  M.Nagaoka
- Organizer
  Japan-Russia Joint-Symposium on Chemical Theory for Complex Systems
- Place of Presentation
  St.Petersburg, Russia
- Year and Date
  2014-09-19 – 2014-09-20
- Invited
- Data Source
  KAKENHI-PROJECT-24654137

1. FUKUI Kenichi (40025739)

# of Collaborated Projects: 3 results

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2. TASAKI Shuichi (10260150)

# of Collaborated Projects: 3 results

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3. COALSON Rob D.

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4. YAMASHITA Koichi (40175659)

# of Collaborated Projects: 2 results

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5. 戸田幹人 (70197896)

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6. GASPARD Pierre

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7. GASPARD Pier

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8. HANGGI Peter

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9. YAMADA Tokio (80025965)

# of Collaborated Projects: 1 results

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10. FUJIMOTO Hiroshi (40026068)

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11. SAKAKI Shigeyoshi (20094013)

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12. IMAMURA Akira (70076991)

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13. TSUCHIYA Soji (40012322)

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14. FUENO Takayuki (60029387)

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15. 水谷泰久 (60270469)

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17. 寺嶋正秀 (00188674)

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18. 首藤啓 (60206258)

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19. 古賀伸明 (80186650)

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20. 巽和行 (10155096)

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21. 稲垣都士 (10108061)

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22. 山辺信一 (00109117)

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23. 平尾公彦 (70093169)

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25. 諸熊奎治 (40111083)

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26. 永瀬茂 (30134901)

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28. 立花明知 (40135463)

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29. 中辻博 (90026211)

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30. 小池亮太郎 (20381577)

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31. SMITH Colin

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32. Kitamura Yukichi

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33. PAKHIRA Srimanta

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34. COLIN Smith

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35. PIERRE Gaspa

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36. REINHARD Sch

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37. SCHINKE Reinhard

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38. SCHINKE Rein

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39. ギャスパードピエール

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47. YAMAMOTO Norifumi

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48. 桑田一夫

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NAGAOKA Masataka 長岡 正隆

長岡 政隆 ナカ゛オカ マサタカ

Research Projects

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Integration of Data Science and Computational Chemistry in pH-Dependent EnvironmentsPrincipal InvestigatorOngoing

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安全電池実現のための適切添加剤を用いた先端的非引火性電解液の理論的設計Host ResearcherOngoing

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Computational Chemistry of pH-dependent Activated Complex -From Development of Micro-constant pH Method to Transition State Control-Principal Investigator

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ミクロ多孔性物質に束縛された分子クラスターの異常凝集過程に関する研究Host Researcher

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Challenge to porous polymeric membrane synthesis by micro simulationPrincipal Investigator

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New Development of Kramers-Fokker-Planck Equation of Polyatomic MoleculesPrincipal Investigator

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Theoretical Study on Realization of Nonequilibrium Reaction Field Analogs by Unique Aggregated Coordination SpacePrincipal Investigator

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New Development of Reaction Dynamics Theory based on the Free Energy Gradient MethodPrincipal Investigator

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強レーザー場と結合した高励起分子振動・分子集団運動の非線型動力学

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分子熱浴に接した多原子分子系のクラマース -フォッカープランク方程式-Principal Investigator

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化学反応現象に特徴的な非平衡非定常性の解明―現代化学からみた統計理論の再考―Principal Investigator

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MOLECULAR DYNAMICS STUDY ON REAGENT DENSITY DEPENDENCE AND TEMPERATURE-PRESSURE EFFECT IN SOLUTION CHEMICAL REACTIONSPrincipal Investigator

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凝集系エネルギー移動における過渡的状態の非定常・非平衡ダイナミクスの理論Principal Investigator

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NAGAOKA Masataka 長岡正隆

長岡政隆ナカ゛オカマサタカ