TAKAHASHI Hideaki 高橋英明

Researcher Number	10291436
Other IDs
External Links
Affiliation *help	2017 : 東北大学, 理学研究科, 准教授 2011 – 2014 : Tohoku University, 理学(系)研究科(研究院), 准教授 2010 – 2011 : 東北大学, 大学院・理学研究科, 准教授 2009 – 2010 : Osaka University, 基礎工学研究科, 准教授 2010 : 東北大学, 理学研究科, 准教授 … More
Review Section/Research Field	Principal Investigator Physical chemistry / Complex systems / 化学工学一般 / Computational science / Science and Engineering Except Principal Investigator 化学工学一般 / 反応・分離工学 / Reaction engineering/Process system
Keywords	Principal Investigator 自由エネルギー / 密度汎関数法 / 溶液の理論 / 実空間グリッド法 / ATP / タンパク質 / エネルギー表示 / 反応機構 / 電子密度汎関数理論 / 交換エネルギー … More Except Principal Investigator 反応機構 / Zeolite Membrane / 非平衡 / 超臨界水 / Molecular Dynamics / ハイブリッド型第一原理分子動力学法 / 溶媒効果 / ゼオライト膜 / 量子化学計算 / 分子動力学 / Non-Equilibrium / Carbon Membrane / MM-ER / Quantum Chemistry / プロトン移動 / 炭素膜 / 無機膜 / Inorganic Membrane / QM / 水触媒 / 自由エネルギー / Proton Transfer / Real-space grid / Supercritical Water / Reaction Mechanisms / エネルギー表示の理論 / 脱水反応 / Oxidation / エタノール / Solvent Effect / Energy representation / Ethanol / 酸化反応 / Density functional theory / 密度汎関数理論 / 波動関数 / Free energy / ホルムアルデヒド / Wave function / Hybrid ab-initio Molecular Dynamics method / MM法 / Water Catalyst / 実空間グリッド / 電子状態 / MM method / ブタンジオール / Electronic State Less

Development of the hybrid density functional theory on the real-space grid method and its implementation on massively parallel computersPrincipal InvestigatorOngoing
- Principal Investigator
  
  高橋英明
- Project Period (FY)
  2017 – 2019
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Computational science
- Research Institution
  Tohoku University
Development of an exchange functional on the basis of the electron density defined on the energy coordinatePrincipal Investigator
- Principal Investigator
  
  TAKAHASHI Hideaki
- Project Period (FY)
  2013 – 2014
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Physical chemistry
- Research Institution
  Tohoku University
量子化学計算によるタンパク質中のＡＴＰの加水分解反応の自由エネルギー解析Principal Investigator
- Principal Investigator
  
  高橋英明
- Project Period (FY)
  2011 – 2012
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Complex systems
- Research Institution
  Tohoku University
量子化学計算による水溶液、及びタンパク質中のATPのプロトン親和性に関する研究Principal Investigator
- Principal Investigator
  
  高橋英明
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Complex systems
- Research Institution
  Tohoku University
  Osaka University
水溶液における生体分子の機能とその発現機構に関する量子化学的研究Principal Investigator
- Principal Investigator
  
  高橋英明
- Project Period (FY)
  2006 – 2007
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
ハイブリッド型第一原理分子動力学法による生体内酵素反応の研究Principal Investigator
- Principal Investigator
  
  高橋英明
- Project Period (FY)
  2003 – 2004
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Osaka University
A quantum chemical approach to the study of a novel reaction path and its control in the supercritical water
- Principal Investigator
  
  NITTA Tomoshige
- Project Period (FY)
  2003 – 2004
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Reaction engineering/Process system
- Research Institution
  Osaka University
量子化学計算による材料表面の化学修飾Principal Investigator
- Principal Investigator
  
  高橋英明
- Project Period (FY)
  2001 – 2002
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  化学工学一般
- Research Institution
  Osaka University
hybrid Quantum Chemical Studies for the Reaction Mechanism and the Control of Chemical Processes in the Supercritical Water
- Principal Investigator
  
  NITTA Tomoshige
- Project Period (FY)
  2001 – 2002
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  反応・分離工学
- Research Institution
  Osaka University
Studies on Membrane Permeation Mechanisms and Molecular Design of Inorganic Membranes by Using Molecular Simulations and Quantum Chemical Calculations
- Principal Investigator
  
  NITTA Tomoshige
- Project Period (FY)
  1999 – 2000
- Research Category
  
  Grant-in-Aid for Scientific Research (B).
- Research Field
  
  化学工学一般
- Research Institution
  Osaka University
Molecular Simulation Studies on Membrane Permeation and Molecular Design of Membranes
- Principal Investigator
  
  NITTA Tomoshige
- Project Period (FY)
  1997 – 1998
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  化学工学一般
- Research Institution
  Osaka University

All 2015 2014 2013 2012 2011 2010 2009 2008 2007 2005 2004 2003

All Journal Article Presentation Book

[Book] Quantum Modeling of Complex Molecular Systems2015
- Author(s)
  Hideaki Takahashi, Nobuyuki Matubayasi
- Total Pages
  50
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-25620004
[Book] Chapter 9 in Advances in Quantum Chemistry, Vol.592010
- Author(s)
  H.Takahashi, et al.
- Publisher
  Elsevier(in press)
- Data Source
  KAKENHI-PUBLICLY-21118512
[Book] Exploration of the reaction path in condensed system2007
- Author(s)
  H., Takahashi,N. Matubayasi・M., Nakano
- Total Pages
  33
- Publisher
  Research Trends (India)
- Data Source
  KAKENHI-PROJECT-18031022
[Journal Article] Why is Benzene Soluble in Water? Role of OH/pi interaction in Solvation2015
- Author(s)
  Hideaki Takahashi, Daiki Suzuoka, Akihiro Morita
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume : 11 Pages : 1181-1194
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25620004
[Journal Article] QM/MM 法と溶液の理論の融合による凝縮系の化学過程の自由エネルギー計算 (18) ―凝縮系の第一原理計算の方法論について―2014
- Author(s)
  高橋英明
- Journal Title
  
  分子シミュレーション討論会会誌「アンサンブル」
  
  Volume : 16 Pages : 51-54
- Data Source
  KAKENHI-PROJECT-25620004
[Journal Article] Surface Acidity of Water Probed by Free Energy Calculation for Trimethylamine Protonation2014
- Author(s)
  Yusuke Tabe, Nobuaki Kikkawa, Hideaki Takahashi, and Akihiro Morita
- Journal Title
  
  J. Phys. Chem. C
  
  Volume : 118 Pages : 977-988
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21245002, KAKENHI-PLANNED-25104003, KAKENHI-PROJECT-25620004, KAKENHI-PROJECT-13J02345
[Journal Article] Computation of the Free Energy due to Electron Density Fluctuation of a Solute in Solution: A QM/MM Method with Perturbation Approach Combined with a Theory of Solutions2014
- Author(s)
  Daiki Suzuoka, Hideaki Takahashi, and Akihiro Morita
- Journal Title
  
  J. Chem. Phys.
  
  Volume : 140 Pages : 134111-134111
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-21245002, KAKENHI-PLANNED-25104003, KAKENHI-PROJECT-25620004, KAKENHI-PROJECT-26288003
[Journal Article] QM/MM 法と溶液の理論の融合による凝縮系の化学過程の自由エネルギー計算 (17)2013
- Author(s)
  高橋英明
- Journal Title
  
  分子シミュレーション研究会会誌「アンサンブル」
  
  Volume : 15 Pages : 49-52
- Data Source
  KAKENHI-PUBLICLY-23118701
[Journal Article] Vibrational Spectrum at Water Surface : A Hybrid Quantum Mechanics/Molecular Mechanics Molecular Dynamics Approach2012
- Author(s)
  T. Ishiyama, H. Takahashi, A. Morita
- Journal Title
  
  J. Phys. : Condens. Matter
  
  Volume : 24
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21245002, KAKENHI-PUBLICLY-23118701
[Journal Article] QM/MM 法と溶液の理論の融合による凝縮系の化学過程の自由エネルギー計算 (16)2012
- Author(s)
  高橋英明
- Journal Title
  
  分子シミュレーション研究会会誌「アンサンブル」
  
  Volume : 14 Pages : 130-133
- Data Source
  KAKENHI-PUBLICLY-23118701
[Journal Article] Development of a Methodology to Compute Solvation Free Energies on the Basis of the Theory of Energy Representation for Solutions Represented with a Polarizable Force Field2012
- Author(s)
  Daiki Suzuoka, Hideaki Takahashi, Tatsuya Ishiyama, and Akihiro Morita
- Journal Title
  
  J. Chem. Phys.
  
  Volume : 137 Pages : 214503-214503
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21245002, KAKENHI-PROJECT-22750003, KAKENHI-PUBLICLY-23118701
[Journal Article] QM/MM 法と溶液の理論の融合による凝縮系の化学過程の自由エネルギー計算 (15)2012
- Author(s)
  高橋英明
- Journal Title
  
  分子シミュレーション研究会会誌「アンサンブル」
  
  Volume : 14 Pages : 98-101
- Data Source
  KAKENHI-PUBLICLY-23118701
[Journal Article] Free-energy analysis of the electron-density fluctuation in the quantum-mechanical/molecular-mechanical simulation combined with the theory of energy representation2012
- Author(s)
  N.Matubayasi, H.Takahashi
- Journal Title
  
  Journal of Chemical Physics
  
  Volume : 136
- Peer Reviewed
- Data Source
  KAKENHI-ORGANIZER-20118001, KAKENHI-PLANNED-20118002, KAKENHI-PROJECT-21300111, KAKENHI-PUBLICLY-23118701, KAKENHI-PROJECT-23651202
[Journal Article] Simple and exact approach to the electronic polarization effect on the solvation free energy: Formulation for QM/MM system and its applications to aqueous solutions2012
- Author(s)
  H. Takahashi, A. Omi, A. Morita, and N. Matubayasi
- Journal Title
  
  J. Chem. Phys
  
  Volume : 136 Pages : 214503-214503
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-20118002, KAKENHI-PROJECT-21245002, KAKENHI-PROJECT-21300111, KAKENHI-ORGANIZER-20118001, KAKENHI-PUBLICLY-23118701
[Journal Article] Energetic origin of proton affinity to the air/water interface2011
- Author(s)
  H.Takahashi, et al
- Journal Title
  
  Journal of Physical Chemistry B
  
  Volume : 115 Pages : 4745-4751
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-21118512
[Journal Article] The QM/MM-ER studies for the origin of the antioxidative properties of MCI-186 in aqueous solutions2011
- Author(s)
  H.Takahashi, et al
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume : 111 Pages : 1748-1762
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-21118512
[Journal Article] Energetic origin of proton affinity to the air/water interface2011
- Author(s)
  H.Takahashi, K.Maruyama, et al
- Journal Title
  
  Journal of Physical Chemistry B
  
  Volume : 115 Pages : 4745-4751
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-23118701
[Journal Article] QM/MM法と溶液の理論の融合による凝縮系の化学過程の自由エネルギー計算(10)2010
- Author(s)
  高橋英明
- Journal Title
  
  分子シミュレーション研究会会誌「アンサンブル」
  
  Volume : 51 Pages : 22-25
- Data Source
  KAKENHI-PUBLICLY-21118512
[Journal Article] QM/MM法と溶液の理論の融合による凝縮系の化学過程の自由エネルギー計算(9)2010
- Author(s)
  高橋英明
- Journal Title
  
  分子シミュレーション研究会会誌「アンサンブル」
  
  Volume : 50 Pages : 36-39
- Data Source
  KAKENHI-PUBLICLY-21118512
[Journal Article] The exchange-energy density functional based on the modified Becke-Roussel model2010
- Author(s)
  H.Takahashi, et al.
- Journal Title
  
  Journal of Chemical Theory and Computation 6
  
  Pages : 647-661
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-21118512
[Journal Article] Electron donor solvent effects on the (hyper)polarizabilities of a singlet diradical molecule involving a boron atom2009
- Author(s)
  K.Kubota, H.Takahashi, et al.
- Journal Title
  
  Chemical Physics Letters 477
  
  Pages : 309-314
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-21118512
[Journal Article] Hydration effects on the reaction with an open-shell transition state : QM/MM-ER study for the dehydration reaction of alcohol in hot water2009
- Author(s)
  H.Takahashi, et al.
- Journal Title
  
  Journal of Mathematiocal Chemistry 46
  
  Pages : 781-794
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-21118512
[Journal Article] Investigation of the Dominant Hydration Structures among the Ionic Species in Aqueous Solution: Novel QM/MM Simulations Combined with the Theory of Energy Representation2008
- Author(s)
  H., Takahashi・H., Ohno・T., Yamauchi・R., Kishi・M., Nakano
- Journal Title
  
  Journal of Chemical Physics 128
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18031022
[Journal Article] A Novel QM/MM Method Combined with the Theory of Energy Representation : Free Energy Calculation for the Beckmann Rearrangement Promoted by Proton Transfers in the Supercritical Water.2007
- Author(s)
  Takahashi, H., Tanabe, K., Aketa, M., Kishi R., Furukawa, S., Nakano, M.
- Journal Title
  
  Journal of Chemical Physics 126
  
  Pages : 84508-84508
- Data Source
  KAKENHI-PROJECT-18031022
[Journal Article] Chemical Equilibrium of Formaldehyde and Metanediol in Hot Water : Free-Energy Analysis of the Solvent Effect.2007
- Author(s)
  Matubayasi, N., Morooka, S., Nakahara, M., Takahashi, H.
- Journal Title
  
  J of Molecular Liquids (in press)
- Data Source
  KAKENHI-PROJECT-18031022
[Journal Article] A Novel QM/MM Method Combined with the Theory of Energy Representation: Free Energy Calculation for the Beckmann Rearrangement Promoted by Proton Transfers in the Supercritical Water2007
- Author(s)
  H., Takahashi・K., Tanabe・M., Aketa・R., Kishi・S., Furukawa・M., Nakano
- Journal Title
  
  Journal of Chemical Physics 126
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18031022
[Journal Article] Theoretical Study on the Polarizabilities of Molecules in Solution by the Quantum Mechanical /Molecular Mechanical Approach: Comparison with the Polarizable Continuum Model2007
- Author(s)
  H., Takahashi・M., Kitaura・R., Kishi・S., Ohta・R., Okaji・S., Furukawa・M., Nakano
- Journal Title
  
  Computing Letter 3
  
  Pages : 441-448
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18031022
[Journal Article] Computational Study on the Relative Acidity of Acetic Acid by the QM/MM Method Combined with the Theory of Energy Representation2007
- Author(s)
  Hori, T., Takahashi, H., Furukawa, S., Nakano, M., Yang, W.
- Journal Title
  
  Journal of Physical Chemistry B 111
  
  Pages : 581-588
- Data Source
  KAKENHI-PROJECT-18031022
[Journal Article] An application of the novel quantum mechanical/molecular mechanical method combined with the theory of energy representation2005
- Author(s)
  H.Takahashi
- Journal Title
  
  Journal of Chemical Physics 119
  
  Pages : 44504-44504
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15360422
[Journal Article] An application of the novel quantum mechanical/molecular mechanical method combined with the theory of energy representation2005
- Author(s)
  H.Takahashi
- Journal Title
  
  Journal of Chemical Physics 122
  
  Pages : 44504-44504
- Data Source
  KAKENHI-PROJECT-15360422
[Journal Article] A quantum chemical approach to the free energy calculations in condensed systems2004
- Author(s)
  H.Takahashi
- Journal Title
  
  Journal of Chemical Physics 121
  
  Pages : 3989-3989
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15360422
[Journal Article] A quantum chemical approach to the free energy calculations in condensed systems2004
- Author(s)
  H.Takahashi
- Journal Title
  
  Journal of Chemical Physics 121
  
  Pages : 3989-3989
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15360422
[Journal Article] A real-space-grid QM/MM study on the ionic/radical association reaction in aqueous phase : HCHO+OH→HCHO-OH2003
- Author(s)
  Hideaki Takahashi
- Journal Title
  
  Journal of Molecular Structure (THEOCHEM) 632
  
  Pages : 185-185
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15360422
[Journal Article] A real-space-grid QM/MM study on the ionic/radical association reaction in aqueous phase : HCHO+OH→HCHO-OH2003
- Author(s)
  Hideaki Takahashi
- Journal Title
  
  Journal of Molecular Structure (THEOCHEM) 632
  
  Pages : 185-185
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15360422
[Journal Article] Quantum mechanical/molecular mechanical studies of a novel reaction catalyzed by proton transfers in ambient and supercritical states of water2003
- Author(s)
  Hideaki Takahashi
- Journal Title
  
  Journal of Chemical Physics 119
  
  Pages : 7964-7964
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15360422
[Journal Article] Quantum mechanical/molecular mechanical studies of a novel reaction catalyzed by proton transfers in ambient and supercritical states of water2003
- Author(s)
  Hideaki Takahashi
- Journal Title
  
  Journal of Chemical Physic 119
  
  Pages : 7964-7964
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15360422
[Presentation] QM/MM-ER 法による電子密度揺らぎの自由エネルギー解析2015
- Author(s)
  高橋英明
- Organizer
  第9回柔らかい分子系ワークショップ: 自由エネルギー研究会
- Place of Presentation
  東北大学理学研究科（宮城県、仙台市）
- Year and Date
  2015-03-16
- Invited
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] 超並列 QM/MM 法による生体内化学過程の自由エネルギー計算2014
- Author(s)
  高橋英明
- Organizer
  日本化学会第94春季年会
- Place of Presentation
  名古屋
- Invited
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] 交換ホール関数に基づくQM/MM 法における交換反発ポテンシャルの計算2014
- Author(s)
  海野悟、高橋英明、森田明弘
- Organizer
  第８回分子科学討論会
- Place of Presentation
  広島大学、東広島キャンパス（広島県、東広島市）
- Year and Date
  2014-09-23
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] 交換ホール関数に基づくQM/MM法における交換反発ポテンシャルの計算2014
- Author(s)
  海野悟、高橋英明、森田明弘
- Organizer
  第28回分子シミュレーション討論会
- Place of Presentation
  仙台市民会館（宮城県、仙台市）
- Year and Date
  2014-11-12
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] エネルギー座標上の電子分布を基本変数とする電子密度交換汎関数の開発2014
- Author(s)
  高橋英明、森田明弘
- Organizer
  第８回分子科学討論会
- Place of Presentation
  広島大学、東広島キャンパス（広島県、東広島市）
- Year and Date
  2014-09-22
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] Becke-Roussel の交換ホール関数による QM/MM 交換反発ポテンシャルの構築2014
- Author(s)
  高橋英明、海野悟、森田明弘
- Organizer
  第17回理論化学討論会
- Place of Presentation
  名古屋大学東山キャンパス（愛知県、名古屋市））
- Year and Date
  2014-05-24
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] QM/MM-ER 法と摂動論による溶媒和自由エネルギーの計算方法の開発とその評価2014
- Author(s)
  鈴岡大樹、高橋英明、森田明弘
- Organizer
  第８回分子科学討論会
- Place of Presentation
  広島大学、東広島キャンパス（広島県、東広島市）
- Year and Date
  2014-09-21
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] 超並列 QM/MM－ER 法を用いた ATP 加水分解反応の自由エネルギー解析2014
- Author(s)
  三木雄詩、高橋英明、森田明弘
- Organizer
  第８回分子科学討論会
- Place of Presentation
  広島大学、東広島キャンパス（広島県、東広島市）
- Year and Date
  2014-09-22
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] QM/MM-ER法と摂動論の結合によるπ電子の揺らぎの自由エネルギー解析2014
- Author(s)
  鈴岡大樹、高橋英明、森田明弘
- Organizer
  第28回分子シミュレーション討論会
- Place of Presentation
  仙台市民会館（宮城県、仙台市）
- Year and Date
  2014-11-12
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] 酢酸の水表面での酸解離平衡の計算2014
- Author(s)
  神戸宏之、高橋英明、森田明弘
- Organizer
  第８回分子科学討論会
- Place of Presentation
  広島大学、東広島キャンパス（広島県、東広島市）
- Year and Date
  2014-09-23
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] QM/MM-ER法による凝縮系の化学過程の自由エネルギー計算2014
- Author(s)
  高橋英明
- Organizer
  第８回分子シミュレーションスクール
- Place of Presentation
  分子科学研究所（愛知県、岡崎市）
- Year and Date
  2014-10-17
- Invited
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] QM/MM-ER法によるATP加水分解の自由エネルギー解析2014
- Author(s)
  高橋英明、三木雄詩、森田明弘
- Organizer
  新学術領域研究「柔らかな分子系」第2回公開シンポジウム
- Place of Presentation
  大阪大学豊中キャンパス（大阪府、豊中市）
- Year and Date
  2014-11-29
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] 酢酸の水表面での酸解離平衡の計算2014
- Author(s)
  神戸宏之、高橋英明、森田明弘
- Organizer
  第28回分子シミュレーション討論会
- Place of Presentation
  仙台市民会館（宮城県、仙台市）
- Year and Date
  2014-11-12
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] 超並列QM/MM-ER法を用いたATP加水分解反応の自由エネルギー解析2014
- Author(s)
  三木雄詩、高橋英明、森田明弘
- Organizer
  第28回分子シミュレーション討論会
- Place of Presentation
  仙台市民会館（宮城県、仙台市）
- Year and Date
  2014-11-13
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] Development of Massively Parallel QM/MM Method Combined with a Theory of Solutions2013
- Author(s)
  Hideaki Takahashi
- Organizer
  CMSI International Symposium
- Place of Presentation
  東京
- Invited
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] Implementation and Application of Massively Parallel QM/MM-ER Method2013
- Author(s)
  Hideaki Takahashi
- Organizer
  CMSI(Computational Materials Science Initiative) satellite meeting
- Place of Presentation
  名古屋
- Invited
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] Massively Parallel Implementation of the QM/MM Approach Combined with a Theory of Solutions2013
- Author(s)
  Hideaki Takahashi
- Organizer
  International Conference on Molecular Simulations
- Place of Presentation
  神戸
- Invited
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] Free energy analysis of the hydrolysis of the prototype molecule for ATP2013
- Author(s)
  Hideaki Takahashi
- Organizer
  Symposium on Hydration and ATP Energy
- Place of Presentation
  仙台
- Data Source
  KAKENHI-PUBLICLY-23118701
[Presentation] Free energy calcula,ons for chemical reac,ons in condensed phase with massively parallel QM/MM simula,ons2013
- Author(s)
  Hideaki Takahashi
- Organizer
  5th JCS International Symposium on Theoretical Chemistry
- Place of Presentation
  奈良
- Invited
- Data Source
  KAKENHI-PROJECT-25620004
[Presentation] 分極モデルを用いる分子動力学法と溶液理論の結合による溶媒和自由エネルギーの計算2012
- Author(s)
  高橋英明
- Organizer
  分子科学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PUBLICLY-23118701
[Presentation] QM/MM 法と溶液論による ATP モデル分子の加水分解反応の自由エネルギー解析2012
- Author(s)
  高橋英明
- Organizer
  分子科学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PUBLICLY-23118701
[Presentation] 量子化学計算による ATP モデル分子の加水分解の自由エネルギー解析2012
- Author(s)
  高橋英明
- Organizer
  新学術領域研究合同シンポジウム
- Place of Presentation
  大阪
- Data Source
  KAKENHI-PUBLICLY-23118701
[Presentation] 分極モデルと溶液理論による溶媒和自由エネルギー計算の方法論とその応用2012
- Author(s)
  高橋英明
- Organizer
  理論化学討論会
- Place of Presentation
  仙台
- Data Source
  KAKENHI-PUBLICLY-23118701
[Presentation] QM/MM 法に基づく溶質の電子密度の揺らぎによる溶媒和自由エネルキーの新規な計算法の開発とその応用2012
- Author(s)
  高橋英明
- Organizer
  理論化学討論会
- Place of Presentation
  仙台
- Data Source
  KAKENHI-PUBLICLY-23118701
[Presentation] 分極モデルとエネルギー表示の理論による溶媒和自由エネルギー計算の方法論の開発2012
- Author(s)
  高橋英明
- Organizer
  分子シミュレーション討論会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PUBLICLY-23118701
[Presentation] QM/MM-ER法によるATPモデル分子の加水分解反応の自由エネルギー解析2012
- Author(s)
  高橋英明
- Organizer
  分子シミュレーション討論会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PUBLICLY-23118701
[Presentation] 水の気液界面いおけるプロトンの水和の自由エネルギー解析2011
- Author(s)
  高橋英明
- Organizer
  次世代ナノ統合シミュレーションソフトウエアの研究開発
- Place of Presentation
  神戸
- Year and Date
  2011-02-22
- Data Source
  KAKENHI-PUBLICLY-21118512
[Presentation] Computation of reaction free energies by the QM/MM-ER approach-Exact treatment of the many-body interactions-2011
- Author(s)
  H.Takahashi, A.Morita
- Organizer
  7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  早稲田大学、東京
- Year and Date
  2011-09-03
- Data Source
  KAKENHI-PUBLICLY-23118701
[Presentation] QM/MM-ER法による多体相互作用に伴う自由エネルギー変化の厳密な取り扱い2011
- Author(s)
  高橋英明, 森田明弘
- Organizer
  分子科学討論会
- Place of Presentation
  札幌コンベンションセンター、北海道
- Year and Date
  2011-09-23
- Data Source
  KAKENHI-PUBLICLY-23118701
[Presentation] QM/MM-ER法による水の気液界面におけるプロトンの水和の自由エネルギー解析2010
- Author(s)
  高橋英明
- Organizer
  分子シミュレーション討論会
- Place of Presentation
  福井
- Year and Date
  2010-11-24
- Data Source
  KAKENHI-PUBLICLY-21118512
[Presentation] 量子化学と統計力学による補酵素FADの還元反応に対する水およびアポタンパクの触媒効果の研究2010
- Author(s)
  高橋英明
- Organizer
  触媒学会コンピュータ利用セッション
- Place of Presentation
  大阪
- Year and Date
  2010-12-04
- Data Source
  KAKENHI-PUBLICLY-21118512
[Presentation] Becke-Roussel型の交換汎関数のG3分子セットへの応用と交換ホール関数の解析2010
- Author(s)
  高橋英明
- Organizer
  分子科学討論会
- Place of Presentation
  大阪
- Year and Date
  2010-09-16
- Data Source
  KAKENHI-PUBLICLY-21118512
[Presentation] Hybrid quantum mechanical/molecular mechanical approach to the computation of the free energy change for chemical reactions in condensed system2009
- Author(s)
  H.Takahashi, et al.
- Organizer
  The 12^<th> Asian Workshop on First-Principles Electronic Structure Calculations
- Place of Presentation
  Beijing, China
- Year and Date
  2009-10-26
- Data Source
  KAKENHI-PUBLICLY-21118512
[Presentation] Computation of the Reduction Free Energy of Coenzyme in Water. A Novel Approach within the Framework of the QM/MM-ER Method2007
- Author(s)
  H., Takahashi・H., Ohno・R., Kishi・S., Furukawa・M., Nakano
- Organizer
  International Conference of Computational Methods in Science and Engineering (ICCMSE 2007)
- Place of Presentation
  Corfu, Greece
- Year and Date
  2007-09-26
- Data Source
  KAKENHI-PROJECT-18031022

1. NITTA Tomoshige (00029480)

# of Collaborated Projects : 4results

# of Collaborated Products : 0results
2. FURUKAWA Shin-ichi (50333448)

# of Collaborated Projects : 1results

# of Collaborated Products : 0results
3. MORITA Akihiro

# of Collaborated Projects : 0results

# of Collaborated Products : 5results
4. ISHIYAMA Tatsuya

# of Collaborated Projects : 0results

# of Collaborated Products : 2results
5. MATUBAYASI Nobuyuki

# of Collaborated Projects : 0results

# of Collaborated Products : 2results
6. TAKAHASHI Takuya

# of Collaborated Projects : 0results

# of Collaborated Products : 2results

TAKAHASHI Hideaki 高橋 英明

Research Projects

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Co-Researchers

Development of the hybrid density functional theory on the real-space grid method and its implementation on massively parallel computersPrincipal InvestigatorOngoing

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Development of an exchange functional on the basis of the electron density defined on the energy coordinatePrincipal Investigator

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量子化学計算によるタンパク質中のＡＴＰの加水分解反応の自由エネルギー解析Principal Investigator

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量子化学計算による水溶液、及びタンパク質中のATPのプロトン親和性に関する研究Principal Investigator

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水溶液における生体分子の機能とその発現機構に関する量子化学的研究Principal Investigator

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ハイブリッド型第一原理分子動力学法による生体内酵素反応の研究Principal Investigator

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A quantum chemical approach to the study of a novel reaction path and its control in the supercritical water

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量子化学計算による材料表面の化学修飾Principal Investigator

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hybrid Quantum Chemical Studies for the Reaction Mechanism and the Control of Chemical Processes in the Supercritical Water

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Studies on Membrane Permeation Mechanisms and Molecular Design of Inorganic Membranes by Using Molecular Simulations and Quantum Chemical Calculations

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Molecular Simulation Studies on Membrane Permeation and Molecular Design of Membranes

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[Book] Quantum Modeling of Complex Molecular Systems2015

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[Book] Chapter 9 in Advances in Quantum Chemistry, Vol.592010

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[Book] Exploration of the reaction path in condensed system2007

TAKAHASHI Hideaki 高橋英明