TAKAHASHI HIDEAKI 高橋英明

… Alternative Names

TAKAHASHI Hideaki 高橋英明

高橋英明タカハシヒデアキ

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Researcher Number	10291436
Other IDs
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Affiliation (Current)	2026: 東北大学, 理学研究科, 准教授
Affiliation (based on the past Project Information) *help	2022 – 2025: 東北大学, 理学研究科, 准教授 2017 – 2019: 東北大学, 理学研究科, 准教授 2012 – 2014: 東北大学, 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: Osaka University, 基礎工学研究科, 准教授 … More 2007: Osaka University, 基礎工学研究科, 准教授 2006: 大阪大学, 基礎工学研究科, 助教授 2004: Osaka University, Graduate School of Engineering Science, Associate Professor, 大学院・基礎工学研究科, 助教授 2003: 大阪大学, 基礎工学研究科, 助教授 2001 – 2002: 大阪大学, 基礎工学研究科, 講師 2001: 大阪大学, 基礎工学研究科, 助手 2000: Graduate School of Engineering Science, Division of Chemical Engineering, Osaka University Assistant Professor, 大学院・基礎工学研究科, 講師 1997 – 1999: 大阪大学, 大学院・基礎工学研究科, 助手 Less
Review Section/Research Field	Principal Investigator Complex systems / Physical chemistry / Basic Section 32010:Fundamental physical chemistry-related / Basic Section 60100:Computational science-related / Computational science / Science and Engineering / 化学工学一般 Except Principal Investigator 化学工学一般 / Science and Engineering / Reaction engineering/Process system / 反応・分離工学
Keywords	Principal Investigator 実空間グリッド法 / 密度汎関数法 / 自由エネルギー / エネルギー電子密度 / OF-DFT / 密度汎関数理論 / 電子密度汎関数理論 / エネルギー座標 / ATP / 溶液の理論 … More / エネルギー表示 / タンパク質 / Kohn-Sham方程式 / 非局所項 / 運動エネルギー / 運動エネルギー汎関数 / 交換エネルギー / ハイブリッド汎関数 / MPI / ポアソン方程式 / 超並列化 / 実空間密度汎関数法 / 3次元FFT / 並列計算 / HF交換エネルギー / 実空間グリッド / CG / FFT / Hartree-Fock交換エネルギー / 超並列計算 / Becke-Roussel汎関数 / エネルギー密度関数 / 交換汎関数 / 自己相互作用 / 静的相関 / 電子密度汎関数 / ATP加水分解 / 電子密度揺らぎ / 加水分解 / 溶液論 / 量子化学 / 水素様原子の電子密度 / 一様な電子ガス / 電子交換汎関数 / 多体相互作用 / QM/MM / 電子伝達 / 水溶液 / MM / QM / 酵素反応 / 反応機構 / 生体分子 / ハイブリッド型第一原理分子動力学法 / 静電相互作用 / 分極相互作用 / 電荷移動相互作用 / 化学修飾 / 吸着 / 二酸化炭素 / 二酸化チタン / 量子化学計算 … More Except Principal Investigator MM-ER / QM / プロトン移動 / 水触媒 / 溶媒効果 / 反応機構 / 超臨界水 / ハイブリッド型第一原理分子動力学法 / Quantum Chemistry / Zeolite Membrane / Non-Equilibrium / Molecular Dynamics / Carbon Membrane / Inorganic Membrane / 量子化学計算 / ゼオライト膜 / 非平衡 / 分子動力学 / 炭素膜 / 無機膜 / 差スペクトル / 分子動力学シミュレーション / 界面分光 / 物質移動 / 和周波発生分光 / 分子シミュレーション / 界面 / Energy representation / Free energy / MM method / Real-space grid / Density functional theory / ブタンジオール / 脱水反応 / エネルギー表示の理論 / 自由エネルギー / MM法 / 実空間グリッド / 密度汎関数理論 / Proton Transfer / Water Catalyst / Ethanol / Oxidation / Solvent Effect / Reaction Mechanisms / Supercritical Water / Hybrid ab-initio Molecular Dynamics method / ホルムアルデヒド / エタノール / 酸化反応 / Electronic State / 電子状態 / Wave function / 波動関数 Less

Development of nonlocal kinetic energy functional and its applications to molecular systemsPrincipal Investigator
- Principal Investigator
  
  高橋英明
- Project Period (FY)
  2025 – 2027
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Tohoku University
Development of the nonlocal kinetic-energy density functional utilizing the response function on the energy coordinate as its kernelPrincipal Investigator
- Principal Investigator
  
  高橋英明
- Project Period (FY)
  2022 – 2025
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 60100:Computational science-related
- Research Institution
  Tohoku University
Development of the hybrid density functional theory on the real-space grid method and its implementation on massively parallel computersPrincipal Investigator
- Principal Investigator
  
  Takahashi Hideaki
- 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
Theory of Structure and Functions of Liquid and Polymer Interfaces
- Principal Investigator
  
  Morita Akihiro
- Project Period (FY)
  2013 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- 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

[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] Kinetic energy density functional based on electron distribution on the energy coordinate to describe covalent bond2025
- Author(s)
  Takahashi Hideaki
- Journal Title
  
  Electronic Structure
  
  Volume: - Issue: 2 Pages: 025003-025003
- DOI
  10.1088/2516-1075/adca7a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K12055
[Journal Article] Comparison of optimized effective potential with inverse Kohn-Sham method for Hartree-Fock exchange energy2024
- Author(s)
  Takahashi Hideaki
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 161 Issue: 10
- DOI
  10.1063/5.0221906
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K12055
[Journal Article] Development of nonlocal kinetic-energy density functional for the hybrid QM/MM interaction2023
- Author(s)
  Takahashi Hideaki
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 158 Issue: 1 Pages: 014102-014102
- DOI
  10.1063/5.0128147
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K12055
[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(23)2023
- Author(s)
  高橋英明
- Journal Title
  
  分子シミュレーション学会誌「アンサンブル」
  
  Volume: 25 Pages: 299-302
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K12055
[Journal Article] Development of kinetic energy density functional using response function defined on the energy coordinate2022
- Author(s)
  Takahashi Hideaki
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 122 Issue: 20
- DOI
  10.1002/qua.26969
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K12055
[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(22)2022
- Author(s)
  高橋英明
- Journal Title
  
  分子シミュレーション学会誌「アンサンブル」
  
  Volume: 24 Pages: 234-237
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K12055
[Journal Article] Large-Scale Parallel Implementation of Hartree?Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform2020
- Author(s)
  H. Takahashi、S. Sakuraba、A. Morita
- Journal Title
  
  Journal of Chemical Information and Modeling
  
  Volume: 60 Issue: 3 Pages: 1376-1389
- DOI
  10.1021/acs.jcim.9b01063
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05265, KAKENHI-PROJECT-17K05138
[Journal Article] Calculation of solvation free energy utilizing a constrained QM/MM approach combined with a theory of solutions2019
- Author(s)
  Takahashi Hideaki、Kambe Hiroyuki、Morita Akihiro
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 150 Issue: 11 Pages: 114109-114109
- DOI
  10.1063/1.5089199
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K05138, KAKENHI-PROJECT-18H05265, KAKENHI-PROJECT-26288003
[Journal Article] Role of the Photosystem II as an Environment in the Oxidation Free Energy of the Mn Cluster from S1 to S22019
- Author(s)
  H. Takahashi、D. Suzuoka、S. Sakuraba、A. Morita
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 123 Issue: 33 Pages: 7081-7091
- DOI
  10.1021/acs.jpcb.9b03831
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05265, KAKENHI-PROJECT-17K05138
[Journal Article] A simple and effective solution to the constrained QM/MM simulations2018
- Author(s)
  Takahashi Hideaki、Kambe Hiroyuki、Morita Akihiro
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 148 Issue: 13 Pages: 134119-134119
- DOI
  10.1063/1.5019874
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K05138, KAKENHI-PROJECT-18H05265, KAKENHI-PROJECT-26288003
[Journal Article] Density-functional theory based on the electron distribution on the energy coordinate2018
- Author(s)
  Takahashi Hideaki
- Journal Title
  
  Journal of Physics B: Atomic, Molecular and Optical Physics
  
  Volume: 51 Issue: 5 Pages: 055102-055102
- DOI
  10.1088/1361-6455/aaaa0d
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K05138
[Journal Article] Drastic Compensation of the Electronic and Solvation Effects on the ATP Hydrolysis Revealed through a Large-Scale QM/MM Simulations Combined with a Theory of Solutions2017
- Author(s)
  Hideaki Takahashi, Satoru Umino, Yuuji Miki, Ryosuke Ishizuka, Akihiro Morita, Makoto Suzuki, and Nobuyuki Matubayasi
- Journal Title
  
  J. Phys. Chem. B
  
  Volume: 121 Issue: 10 Pages: 2279-2287
- DOI
  10.1021/acs.jpcb.7b00637
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-25104003, KAKENHI-PROJECT-26240045, KAKENHI-PROJECT-26288003, KAKENHI-PROJECT-16K13860, KAKENHI-PROJECT-15K13550, KAKENHI-PROJECT-17K05138
[Journal Article] A QM/MM study on the correlation between the polarisations of and electrons in a hydrated benzene2017
- Author(s)
  Suzuoka Daiki、Takahashi Hideaki、Morita Akihiro
- Journal Title
  
  Molecular Simulation
  
  Volume: 43 Issue: 13-16 Pages: 1209-1217
- DOI
  10.1080/08927022.2017.1350661
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K05138, KAKENHI-PROJECT-26288003, KAKENHI-PLANNED-25104003
[Journal Article] Condensed Phase QM/MM Simulations Utilizing the Exchange Core Functions to Describe Exchange Repulsions at the QM Boundary Region2016
- Author(s)
  Satoru Umino, Hideaki Takahashi, and Akihiro Morita
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 145 Issue: 8 Pages: 084107-084107
- DOI
  10.1063/1.4961373
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-25104003, KAKENHI-PROJECT-26288003
[Journal Article] Construction of Exchange Repulsion in Terms of the Wave Functions at QM/MM Boundary Region2015
- Author(s)
  Hideaki Takahashi, Satoru Umino, and Akihiro Morita
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 143 Issue: 8 Pages: 084104-084114
- DOI
  10.1063/1.4928762
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-25104003, KAKENHI-PROJECT-26288003
[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
- NAID
  130005087686
- Data Source
  KAKENHI-PROJECT-25620004
[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 Issue: 13 Pages: 134111-134111
- DOI
  10.1063/1.4870037
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21245002, KAKENHI-PLANNED-25104003, KAKENHI-PROJECT-25620004, KAKENHI-PROJECT-26288003
[Journal Article] Surface Acidity of Water Probed by Free Energy Calculation for Trimet hylamine Protonation2014
- Author(s)
  Yusuke Tabe, Nobuaki Kikkawa, Hideaki Takahashi, and Akihiro Morita.
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 118(2) Issue: 2 Pages: 977-988
- DOI
  10.1021/jp4078882
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-13J02345, KAKENHI-PROJECT-21245002, KAKENHI-PLANNED-25104003, KAKENHI-PROJECT-25620004
[Journal Article] Reply to"Commenton 'Surface Acidity of Water Probed by Free Energy Calculation for Trimethylamine Protonation'"2014
- Author(s)
  Yusuke Tabe, Nobuaki Kikkawa, Hideaki Takahashi, and Akihiro Morita
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 118(5) Issue: 5 Pages: 2895-2895
- DOI
  10.1021/jp5005083
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-13J02345, KAKENHI-PROJECT-21245002, KAKENHI-PLANNED-25104003
[Journal Article] A Molecular Dynamics Study on Inner Pressure of Microbubbles in Liquid Argon and Water2013
- Author(s)
  Hideaki Takahashi and Akihiro Morita
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 573 Pages: 35-40
- DOI
  10.1016/j.cplett.2013.04.041
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21245002, KAKENHI-PLANNED-25104003
[Journal Article] Tip-Enhanced Raman Spectroscopy of 4,4'-Bipyridine and 4,4'-Bipyridine N, N'-Dioxide Adsorbedon Gold Thin Films2013
- Author(s)
  Izabela I. Rzeznicka, Hideyuki Horino, Nobuaki Kikkawa, Suguru Sakaguchi, Akihiro Morita, Satoshi Takahashi, Tadahiro Komeda, Hiroshi Fukumura, Taro Yamada, and Maki Kawai
- Journal Title
  
  Surf. Sci.
  
  Volume: 617 Pages: 1-9
- DOI
  10.1016/j.susc.2013.08.010
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-13J02345, KAKENHI-PROJECT-21245002, KAKENHI-PLANNED-25104003, KAKENHI-PLANNED-25104007, KAKENHI-PROJECT-25390001
[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] 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 Issue: 21 Pages: 214503-214503
- DOI
  10.1063/1.4769075
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21245002, KAKENHI-PROJECT-22750003, 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 Issue: 12 Pages: 124107-124107
- DOI
  10.1088/0953-8984/24/12/124107
- 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 (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] 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 Issue: 21 Pages: 214503-214503
- DOI
  10.1063/1.4722347
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-20118002, KAKENHI-PROJECT-21245002, KAKENHI-PROJECT-21300111, KAKENHI-ORGANIZER-20118001, 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 Issue: 4
- DOI
  10.1063/1.3677184
- Peer Reviewed
- Data Source
  KAKENHI-ORGANIZER-20118001, KAKENHI-PLANNED-20118002, KAKENHI-PROJECT-21300111, KAKENHI-PUBLICLY-23118701, KAKENHI-PROJECT-23651202
[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] 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] 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] 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] 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] 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 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] 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] 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] 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(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
[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
[Presentation] Density-Functional Theory Based on the Electron Distribution on the Energy Coordinate2025
- Author(s)
  Hideaki Takahashi
- Organizer
  APATCC11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22K12055
[Presentation] KS-DFTにおけるHF最適化有効ポテンシャルの単純かつ効率的な構築法の開発2024
- Author(s)
  高橋英明
- Organizer
  第18回分子科学討論会
- Data Source
  KAKENHI-PROJECT-22K12055
[Presentation] 量子化学と統計力学による溶液中の化学過程の自由エネルギー解析2023
- Author(s)
  高橋英明
- Organizer
  水・蒸気性質シンポジウム 2023
- Invited
- Data Source
  KAKENHI-PROJECT-22K12055
[Presentation] 電子の非局所運動エネルギー汎関数を用いる QM/MMシミュレーションと自由エネルギー解析2023
- Author(s)
  高橋英明
- Organizer
  分子科学会
- Data Source
  KAKENHI-PROJECT-22K12055
[Presentation] 電子の運動エネルギー密度汎関数の理論開発とその実装2022
- Author(s)
  高橋英明
- Organizer
  分子科学会
- Data Source
  KAKENHI-PROJECT-22K12055
[Presentation] QM/MM法と溶液論による生体内化学過程の自由エネルギー解析2019
- Author(s)
  高橋英明
- Organizer
  東北大学薬学研究科研究室セミナー
- Data Source
  KAKENHI-PROJECT-17K05138
[Presentation] QM/MM-ER法によるPSIIマンガンクラスターの光酸化の自由エネルギー解析2019
- Author(s)
  高橋英明，鈴岡大樹森田明弘
- Organizer
  分子科学討論会
- Data Source
  KAKENHI-PROJECT-17K05138
[Presentation] 大規模QM/MM法によるPSIIマンガンクラスターの光酸化の自由エネルギー解析2019
- Author(s)
  高橋英明，鈴岡大樹, 森田明弘
- Organizer
  日本コンピュータ化学会
- Data Source
  KAKENHI-PROJECT-17K05138
[Presentation] ATP加水分解自由エネルギーの計算方法の開発とその応用2019
- Author(s)
  高橋英明
- Organizer
  「水和とATPエネルギー」研究会
- Data Source
  KAKENHI-PROJECT-17K05138
[Presentation] QM/MM法と統計力学によるPSIIマンガンクラスターの酸化自由エネルギーの解析2018
- Author(s)
  高橋英明
- Organizer
  福井謙一センターワークショップ「複合系の理論化学・計算化学:最近の研究状況と展望」
- Invited
- Data Source
  KAKENHI-PROJECT-17K05138
[Presentation] 拡張型QM/MM法の方法論開発とその性能評価2018
- Author(s)
  高橋英明、森田明弘
- Organizer
  分子科学討論会
- Data Source
  KAKENHI-PROJECT-17K05138
[Presentation] QM/MM法による水表面における酢酸の酸性度の自由エネルギー解析2018
- Author(s)
  高橋英明、劉斯璋、森田明弘
- Organizer
  分子科学討論会
- Data Source
  KAKENHI-PROJECT-17K05138
[Presentation] QM/MM法による水溶液中のATP加水分解反応の自由エネルギー解析2017
- Author(s)
  高橋英明、海野悟、森田明弘
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] Free Energy Analyses for the Hydrolysis of ATP in Water Solution Through Quantum Chemical Simulations2017
- Author(s)
  Hideaki Takahashi, Satoru Umino, Akihiro Morita
- Organizer
  1st International Symposium on Fuels and Energy
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] 実空間DFTにおけるハイブリッド汎関数の実装とその応用2016
- Author(s)
  高橋英明、神戸宏之、森田明弘
- 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 (兵庫県神戸市)
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] QM/MM-ER法による光化学系IIのMnクラスターにおけるS1→S2遷移の酸化還元電位の計算2016
- Author(s)
  鈴岡大樹、高橋英明
- 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 (兵庫県神戸市)
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] QM/MM-ER法による光化学系IIのMnクラスターにおける一電子酸化反応の自由エネルギー解析2016
- Author(s)
  鈴岡大樹、高橋英明、森田明弘
- Organizer
  第30回分子シミュレーション討論会
- Place of Presentation
  大阪大学豊中キャンパスシグマホール (大阪府豊中市)
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] 第一溶媒和殻をQM領域とするQM/MM法と溶液論の結合による溶媒和自由エネルギーの計算2015
- Author(s)
  神戸宏之、高橋英明、森田明弘
- Organizer
  第9回分子科学討論会
- Place of Presentation
  東京工業大学大岡山キャンパス（東京都目黒区）
- Year and Date
  2015-09-18
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] QM/MM法による溶質分子の電子密度揺らぎにおける軌道間の相関の解析2015
- Author(s)
  鈴岡大樹、高橋英明、森田明弘
- Organizer
  第9回分子科学討論会
- Place of Presentation
  東京工業大学大岡山キャンパス（東京都目黒区）
- Year and Date
  2015-09-18
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] 静的相関をシミュレートする電子交換汎関数の開発と実装2015
- Author(s)
  高橋英明、森田明弘
- Organizer
  第9回分子科学討論会
- Place of Presentation
  東京工業大学大岡山キャンパス（東京都目黒区）
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] Free energy analysis of hydration of benzene -- Role of OH/π interaction in solvation --2015
- Author(s)
  Hideaki Takahashi, Daiki Suzuoka, and Akihiro Morita
- Organizer
  International Symposium on Soft Molecular Systems
- Place of Presentation
  Tokyo, Japan
- Year and Date
  2015-07-11
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] QM/MM法における交換反発ポテンシャルの構築とQM/MM-ER法への応用2015
- Author(s)
  海野悟、高橋英明、森田明弘
- Organizer
  第9回分子科学討論会
- Place of Presentation
  東京工業大学大岡山キャンパス（東京都目黒区）
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] Analyses of the Solvation Free Energies due to Electron Density Fluctuation using QM/MM Method Combined with a Theory of Solutions2015
- Author(s)
  Daiki Suzuoka, Hideaki Takahashi, and Akihiro Morita
- Organizer
  Tohoku University's Chemistry Summer School 2015
- Place of Presentation
  Sendai, Japan
- Year and Date
  2015-08-27
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25104003
[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] 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] 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] 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] 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
  仙台市市民会館（宮城県・仙台市）
- Year and Date
  2014-11-13
- Data Source
  KAKENHI-PLANNED-25104003
[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] 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
  大阪大学会館・大阪大学豊中キャンパス（大阪府・豊中市）
- Year and Date
  2014-11-28
- Data Source
  KAKENHI-PLANNED-25104003
[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
  仙台市市民会館（宮城県・仙台市）
- Year and Date
  2014-11-12
- Data Source
  KAKENHI-PLANNED-25104003
[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] 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-PLANNED-25104003
[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] 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
  仙台市市民会館（宮城県・仙台市）
- Year and Date
  2014-11-12
- Data Source
  KAKENHI-PLANNED-25104003
[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] 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-PLANNED-25104003
[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
  仙台市市民会館（宮城県・仙台市）
- Year and Date
  2014-11-12
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] QM/MM-ER法と摂動論の結合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-PLANNED-25104003
[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回春季年会「複雑系のための分子科学―理論研究によるアプローチ」
- Place of Presentation
  名古屋大学東山キャンパス
- Invited
- Data Source
  KAKENHI-PLANNED-25104003
[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-PLANNED-25104003
[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] 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・ES総合館　（愛知県・名古屋市）
- Year and Date
  2014-05-24
- Data Source
  KAKENHI-PLANNED-25104003
[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] 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-PLANNED-25104003
[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] 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] Free energy calculations for chemical reactions in condensed phase with massively parallel QM/MM simulations2013
- Author(s)
  H. Takahashi, Y. Miki and A. Morita
- Organizer
  5th JCS International Symposium on Theoretical Chemistry
- Place of Presentation
  Todai-ji Temple Comprehensive Cultural Center, Nara, Japan
- Invited
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] Free energy analyses for ATP hydrolysis using quantum mechanical/molecular mechanical simulations combied with a theory of solutions2013
- Author(s)
  Y. Miki, H. Takahashi, A. Morita
- Organizer
  Tohoku University's Chemistry Summer School 2013
- Place of Presentation
  Aobayama Campus Tohoku University, Sendai, Japan
- Data Source
  KAKENHI-PLANNED-25104003
[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] 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 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] 水溶液表面における酸性度の理論計算2013
- Author(s)
  田部裕輔、吉川信明、高橋英明、森田明弘
- Organizer
  第7回分子科学討論会
- Place of Presentation
  京都テルサ（京都）
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] 水，氷の表面構造と和周波スペクトルの分子動力学計算：電荷移動の効果について2013
- Author(s)
  石山達也、高橋英明、森田明弘
- Organizer
  第7回分子科学討論会
- Place of Presentation
  京都テルサ（京都）
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] Vibrational Spectroscopic Response at Water/Vapor and Ice/Vapor Interfaces : Effect of Charge Transfer2013
- Author(s)
  T. Ishiyama, H. Takahashi, and A. Morita
- Organizer
  International Symposium for the 70th Anniversary of the Tohoku Branch of the Chemical Society of Japan
- Place of Presentation
  Kawauchi Campus Tohoku University, Sendai, Japan
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] 水和におけるπ電子の揺らぎの自由エネルギー解析2013
- Author(s)
  鈴岡大樹、高橋英明、木村慎太郎、森田明弘
- Organizer
  第7回分子科学討論会
- Place of Presentation
  京都テルサ（京都）
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] Massively Parallel Implementation of the QM/MM Approach Combined with a Theory of Solutions2013
- Author(s)
  H. Takahashi, Y. Miki and A. Morita
- Organizer
  3rd International Conference on Molecular Simulation
- Place of Presentation
  Kobe International Conference Center, Kobe, Japan
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] 実空間グリッドによる電子密度汎関数法の超並列化とその評価2013
- Author(s)
  高橋英明、三木雄詩、森田明弘
- Organizer
  第7回分子科学討論会
- Place of Presentation
  京都テルサ（京都）
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] Elucidation of surface acidity of trimethylamine water solution by computational method2013
- Author(s)
  Y. Tabe, N. Kikkawa, H. Takahashi, and A. Morita
- Organizer
  International Symposium for the 70th Anniversary of the Tohoku Branch of the Chemical Society of Japan
- Place of Presentation
  Kawauchi Campus Tohoku University, Sendai, Japan
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] Computation of the solvation free energies due to the fluctuation of π-electrons in benzene in water utilizing the QM/MM simulations combined with perturbation theory2013
- Author(s)
  D. Suzuoka, S. Kimura, H. Takahashi, A. Morita
- Organizer
  Tohoku University's Chemistry Summer School 2013
- Place of Presentation
  Aobayama campus Tohoku University, Sendai, Japan
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] QM/MM-ER法によるATPモデル分子の加水分解自由エネルギーの計算2013
- Author(s)
  三木雄詩、高橋英明、森田明弘
- Organizer
  第7回分子科学討論会
- Place of Presentation
  京都テルサ（京都）
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] Free energy analyses for ATP hydrolysis using quantum mechanical /molecular mechanical simulations combined with a theory of solutions2013
- Author(s)
  Y. Miki, H. Takahashi, and A. Morita
- Organizer
  International Symposium for the 70th Anniversary of the Tohoku Branch of the Chemical Society of Japan
- Place of Presentation
  Kawauchi Campus Tohoku University, Sendai, Japan
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] Vibrational Spectroscopic Response at Water/Vapor and Ice/Vapor Interfaces : Effect of Charge Transfer2013
- Author(s)
  T. Ishiyama, H. Takahashi, and A. Morita
- Organizer
  3rd International Conference on Molecular Simulation
- Place of Presentation
  Kobe International Conference Center, Kobe, Japan
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] Development of Massively Parallel QM/MM method Combined with a Theory of Solutions2013
- Author(s)
  H. Takahashi
- Organizer
  CMSI International Symposium 2013
- Place of Presentation
  Ito International Academic Research Center, Tokyo, Japan
- Invited
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] Implementation and Application of the Massively Parallel QM/MM-ER Method2013
- Author(s)
  H. Takahashi
- Organizer
  CMSI International Satellite Meeting in Nagoya
- Place of Presentation
  Nagoya city center, Nagoya, Japan
- Invited
- Data Source
  KAKENHI-PLANNED-25104003
[Presentation] Why is benzene soluble in water? -Role of the fluctuation of π electrons in aromatic solutes immersed in water. -2013
- Author(s)
  D. Suzuoka, S. Kimura, H. Takahashi, and A. Morita
- Organizer
  International Symposium for the 70th Anniversary of the Tohoku Branch of the Chemical Society of Japan
- Place of Presentation
  Kawauchi Campus Tohoku University, Sendai, Japan
- Data Source
  KAKENHI-PLANNED-25104003
[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] 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-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] 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] 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] 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] 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] 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: 4 results

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

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
3. Morita Akihiro (70252418)

# of Collaborated Projects: 1 results

# of Collaborated Products: 44 results
4. JOUTSUKA Tatsuya (70823003)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. 石山達也 (10421364)

# of Collaborated Projects: 1 results

# of Collaborated Products: 5 results
6. 松林伸幸

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
7. 高橋卓也

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

TAKAHASHI HIDEAKI 高橋 英明

TAKAHASHI Hideaki 高橋 英明

高橋 英明 タカハシ ヒデアキ

Research Projects

Research Products

Co-Researchers

Development of nonlocal kinetic energy functional and its applications to molecular systemsPrincipal Investigator

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Development of the nonlocal kinetic-energy density functional utilizing the response function on the energy coordinate as its kernelPrincipal Investigator

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

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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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Theory of Structure and Functions of Liquid and Polymer Interfaces

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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

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

Principal Investigator

TAKAHASHI HIDEAKI 高橋英明

TAKAHASHI Hideaki 高橋英明

高橋英明タカハシヒデアキ