Theory and computational method of interfacial sum frequency generation spectrosocpy

• Project/Area Number: 21245002
• Research Category: Grant-in-Aid for Scientific Research (A)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Tohoku University
• Principal Investigator: MORITA Akihiro 東北大学, 理学(系)研究科(研究院), 教授 (70252418)
• Co-Investigator(Renkei-kenkyūsha): ISHIYAMA Tatsuya 東北大学, 大学院・理学研究科, 助教 (10421364) ; SHIRATORI Kazuya 東北大学, 大学院・理学研究科, COE フェロー (10507908)
• Project Period (FY): 2009-05-11 – 2014-03-31
• Project Status: Completed (Fiscal Year 2013)
• Budget Amount: ¥22,100,000 (Direct Cost: ¥17,000,000、Indirect Cost: ¥5,100,000); Fiscal Year 2013: ¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000); Fiscal Year 2012: ¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000); Fiscal Year 2011: ¥5,720,000 (Direct Cost: ¥4,400,000、Indirect Cost: ¥1,320,000); Fiscal Year 2010: ¥5,720,000 (Direct Cost: ¥4,400,000、Indirect Cost: ¥1,320,000)
• Keywords: 和周波発生分光 / 分子動力学シミュレーション / 分子モデリング / 電解質水溶液 / 界面 / 和周波発生 / 表面 / 分子動力学 / 振動分光 / 硫酸エアロゾル / 電気二重層 / 界面誘電率 / Charge Response Kernel / フェルミ共鳴 / メチル基

Research Abstract

We have proposed the theory and computational methods of vibrational sum frequency generation spectroscopy. We further advanced the theory including quadrupole and local field effects, and applied the sophisticated theory and computation to various liquid interfaces, such as water, electrolyte aqueous solutions, and organic liquid surfaces. The detailed structure of interfaces have been revealed with the help of SFG theory and molecular dynamics simulation.

Research Products

• [Journal Article] Theoretical Studies of Structures and Vibrational Sum Frequency Generation Spectra at Aqueous Interfaces (2014)
  • Author(s): Tatsuya Ishiyama, Takako Imamura, and Akihiro Morita.
  • Journal Title: Chemical Reviews Volume: (印刷中)(掲載確定) Issue: 17 Pages: 8447-8470
  • DOI: 10.1021/cr4004133
  • Peer Reviewed
• [Journal Article] Theoretical Studies of Structures and Vibrational Sum Frequency Generation Spectra at Aqueous Interfaces (2014)
  • Author(s): T. Ishiyama, T. Imamura, A. Morita
  • Journal Title: Chem. Rev Volume: (in press) Issue: 14 Pages: 144109-144109
  • DOI: 10.1063/1.4870523
  • Peer Reviewed
• [Journal Article] Surface Acidity of Water Probed by Free Energy Calculation for Trimet hylamine Protonation (2014)
  • 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
• [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
• [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 Solutions (2014)
  • 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
• [Journal Article] Molecular Dynamics Study of Water Transfer at Supercooled Sulfuric Acid Solution Surface Covered with Butanol (2013)
  • Author(s): S. Sakaguchi, A. Morita
  • Journal Title: J. Phys. Chem. A Volume: 117 Issue: 22 Pages: 4602-4610
  • DOI: 10.1021/jp310305a
  • Peer Reviewed
• [Journal Article] Computational Analysis of the Quadrupole Contribution in the Second-Harmonic Generation Spectroscopy for the Water/Vapor Interface (2013)
  • Author(s): K. Shiratori, S. Yamaguchi, T. Tahara, A. Morita
  • Journal Title: J. Chem. Phys Volume: 138 Issue: 15 Pages: 64704-64704
  • DOI: 10.1063/1.4802916
  • Peer Reviewed
• [Journal Article] A Molecular Dynamics Study on Inner Pressure of Microbubbles in Liquid Argon and Water (2013)
  • 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
• [Journal Article] Tip-Enhanced Raman Spectroscopy of 4,4'-Bipyridine and 4,4'-Bipyridine N, N'-Dioxide Adsorbedon Gold Thin Films (2013)
  • 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
• [Journal Article] Real-Time Observation of the Destruction of Hydration Shells (2013)
  • Author(s): Akira Yamakata, Eiji Soeta, Tatsuya Ishiyama, Masatoshi Osawa, and Akihiro Morita
  • Journal Title: J. Am. Chem. Soc. Volume: 135 Issue: 40 Pages: 15033-15039
  • DOI: 10.1021/ja408326d
  • Peer Reviewed / Open Access
• [Journal Article] Origin of Vibrational Spectroscopic Response at Ice Surface (2012)
  • Author(s): T. Ishiyama, H. Takahashi, A. Morita
  • Journal Title: J. Phys. Chem. Lett Volume: 3 Issue: 20 Pages: 3001-3006
  • DOI: 10.1021/jz3012723
  • Peer Reviewed
• [Journal Article] Theory of Quadrupole Contributions from Interface and Bulk in Second-Order Optical Processes (2012)
  • Author(s): K. Shiratori, A. Morita
  • Journal Title: Bull. Chem. Soc. Jpn Volume: 85 Issue: 10 Pages: 1061-1076
  • DOI: 10.1246/bcsj.20120167
  • NAID: 130004059041
  • Peer Reviewed
• [Journal Article] Interfacial Structures and Vibrational Spectra at Liquid/Liquid Boundaries : Molecular Dynamics Study of Water/Carbon Tetrachloride and Water/1,2-Dichloroethane Interfaces (2012)
  • Author(s): T. Ishiyama, Y. Sato, A. Morita
  • Journal Title: J. Phys. Chem. C Volume: 116 Issue: 40 Pages: 21439-21446
  • DOI: 10.1021/jp3073365
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Simulations of Surface-Specific Bonding of the Hydrogen Network of Water : A Solution to the Low Sum-Frequency Spectra (2012)
  • Author(s): T. Ishiyama, H. Takahashi, A. Morita
  • Journal Title: Phys. Rev. B Volume: 86 Issue: 3
  • DOI: 10.1103/physrevb.86.035408
  • Peer Reviewed
• [Journal Article] Mechanisms of Sum Frequency Generation from Liquid Benzene : Symmetry Breaking at Interface and Bulk Contribution (2012)
  • Author(s): T. Kawaguchi, K. Shiratori, Y. Henmi, T. Ishiyama, A. Morita
  • Journal Title: J. Phys. Chem. C Volume: 116 Issue: 24 Pages: 13169-13182
  • DOI: 10.1021/jp302684q
  • Peer Reviewed
• [Journal Article] Surface Structures of NaF and Na_2SO_4 Aqueous Solutions : Specific Effects of Hard Ions on Surface Vibrational Spectra (2012)
  • Author(s): T. Imamura, Y. Mizukoshi, T. Ishiyama, A. Morita
  • Journal Title: J. Phys. Chem. C Volume: 116 Issue: 20 Pages: 11082-11090
  • DOI: 10.1021/jp3019777
  • Peer Reviewed
• [Journal Article] Vibrational Spectrum at Water Surface : A Hybrid Quantum Mechanics/Molecular Mechanics Molecular Dynamics Approach (2012)
  • 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
• [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 Field (2012)
  • 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
• [Journal Article] Mass Accommodation Mechanism of Water through Monolayer Films at Water/Vapor Interface (2012)
  • Author(s): Suguru Sakaguchi and Akihiro Morita
  • Journal Title: J. Chem. Phys. Volume: 137 Issue: 6 Pages: 64701-64701
  • DOI: 10.1063/1.4740240
  • Peer Reviewed
• [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 solutions (2012)
  • 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
• [Journal Article] Molecular Dynamics Study of Phase Transfer Catalyst for Ion Transfer through Water-Chloroform Interface (2012)
  • Author(s): Nobuaki Kikkawa, Tatsuya Ishiyama, and Akihiro Morita
  • Journal Title: Chem. Phys. Lett. Volume: 534 Pages: 19-22
  • DOI: 10.1016/j.cplett.2012.03.027
  • Peer Reviewed
• [Journal Article] SFGスペクトルのシミュレーション (2012)
  • Author(s): 森田明弘
  • Journal Title: 分光研究 Volume: 61 Pages: 236-242
  • NAID: 10031131712
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Study of Phase Transfer Catalyst for Ion Transfer through Water-Chloroform Interface (2012)
  • Author(s): Nobuaki Kikkawa, Tatsuya Ishiyama, Akihiro Morita
  • Journal Title: Chem.Phys.Lett. Volume: 534 Pages: 19-22
  • Peer Reviewed
• [Journal Article] Nonlinear Vibrational Spectroscopic Studies on the Ionic Liquid ([C_nmim]TFSA(n=4,8))/Water Interfaces (2012)
  • Author(s): Takashi Iwahashi, Yasunari Sakai, Doseok Kim, Tatsuya Ishiyama, Akihiro Morita, Yukio Ouchi
  • Journal Title: Faraday Discuss. Volume: 154 Pages: 289-301
  • Peer Reviewed
• [Journal Article] Nonlinear Vibrational Spectroscopic Studies on Water/Ionic Liquid([Cnmim]TFSA : n=4,8) Interfaces (2011)
  • Author(s): T.Iwahashi
  • Journal Title: Faraday Discussions Volume: 154 Pages: 289-301
  • DOI: 10.1039/c1fd00061f
  • Peer Reviewed
• [Journal Article] Surface Structure of Sulfuric Acid Solution Relevant to Sulfate Aerosol : Molecular Dynamics Simulation Combined with Sum Frequency Generation Measurement (2011)
  • Author(s): T. Ishiyama, A. Morita, T. Miyamae
  • Journal Title: Phys. Chem. Chem. Phys Volume: 13 Issue: 47 Pages: 20965-20973
  • DOI: 10.1039/c1cp21920k
  • Peer Reviewed
• [Journal Article] Unified Molecular View of Air/Water Interface Based on Experimental and Theoretical χ^(2) Spectra of Isotopically Diluted, Water Surface (2011)
  • Author(s): Satoshi NIHONYANAGI, Tatsuya ISHIYAMA, Touk-Kwan LEE, Shoichi YAMAGUCHI, Mischa BONN, Akihiro MORITA, Tahei TAHARA
  • Journal Title: J.Am.Chem.Soc. Volume: 133 Issue: 42 Pages: 16875-16880
  • DOI: 10.1021/ja2053754
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Simulation of Sum Frequency Generation Spectra of Aqueous Sulfuric Acid Solution (2011)
  • Author(s): T. Ishiyama, A. Morita
  • Journal Title: J. Phys. Chem. C Volume: 115 Issue: 28 Pages: 13704-13716
  • DOI: 10.1021/jp200269k
  • Peer Reviewed
• [Journal Article] Molecular Theory on Dielectric Constant at Interfaces : A Molecular Dynamics Study of the Water/Vapor Interface (2011)
  • Author(s): K. Shiratori, A. Morita
  • Journal Title: J. Chem. Phys Volume: 134 Issue: 23
  • DOI: 10.1063/1.3598484
  • Peer Reviewed
• [Journal Article] Electric quadrupole contribution to the nonresonant background of sum frequency generation at air/liquid interfaces (2011)
  • Author(s): Shoichi YAMAGUCHI, Kazuya SHIRATORI, Akihiro MORITA, Tahei TAHARA
  • Journal Title: J.Chem.Phys. Volume: 134 Issue: 18 Pages: 184705-184705
  • DOI: 10.1063/1.3586811
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Simulation of Liquid Methanol. II. Unified Assignment of Infrared, Raman, and Sum Frequency Generation Vibrational Spectra in Methyl C-H Stretching Region (2011)
  • Author(s): T. Ishiyama, V. V. Sokolov, A. Morita
  • Journal Title: J. Chem. Phys Volume: 134 Issue: 2
  • DOI: 10.1063/1.3514146
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Simulation of Liquid Methanol. I. Molecular Modeling including C-H Vibration and Fermi Resonance (2011)
  • Author(s): T. Ishiyama, V. V. Sokolov, A. Morita
  • Journal Title: J. Chem. Phys Volume: 134 Issue: 2
  • DOI: 10.1063/1.3514139
  • Peer Reviewed
• [Journal Article] Vibrational Spectrum at Water Surface : A Hybrid Quantum Mechanics/Molecular Mechanics Molecular Dynamics Approach (2011)
  • Author(s): Tatsuya Ishiyama, Hideaki Takahashi, Akihiro Morita
  • Journal Title: J.Phys. : Condens.Matter Volume: 24 Pages: 124107-124113
  • Peer Reviewed
• [Journal Article] Surface Structure of Sulfuric Acid Solution Relevant to Sulfate Aerosol : Molecular Dynamics Simulation Combined with Sum Frequency Generation Measurement (2011)
  • Author(s): Tatsuya Ishiyama, Akihiro Morita, Takayuki Miyamae
  • Journal Title: Phys.Chem.Chem.Phys. Volume: 13 Pages: 20965-20973
  • Peer Reviewed
• [Journal Article] Unified Molecular View of Air/Water Interface Based on Experimental and Theoretical X^<(2)> Spectra of Isotopically Diluted Water Surface (2011)
  • Author(s): Satoshi Nihonyanagi, Tatsuya Ishiyama, Touk-kwan Lee, Shoichi Yamaguchi, Mischa Bonn, Akihiro Morita, Tahei Tahara
  • Journal Title: J.Am.Chem.Soc. Volume: 133/42 Pages: 16875-16880
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Simulation of Sum Frequency Generation Spectra of Aqueous Sulfuric Acid Solution (2011)
  • Author(s): Tatsuya Ishiyama, Akihiro Morita
  • Journal Title: J.Phys.Chem.C Volume: 115/28 Pages: 13704-13716
  • Peer Reviewed
• [Journal Article] Molecular Theory on Dielectric Constant at Interfaces : A Molecular Dynamics Study of the Water/Vapor Interface (2011)
  • Author(s): Kazuya Shiratori, Akihiro Morita
  • Journal Title: J.Chem.Phys. Volume: 134 Pages: 234705-234714
  • Peer Reviewed
• [Journal Article] Electric Quadrupole Contribution to the Nonresonant Background of Sum Frequency Generation at Air/Liquid Interfaces (2011)
  • Author(s): Shoichi Yamaguchi, Kazuya Shiratori, Akihiro Morita, Tahei Tahara
  • Journal Title: J.Chem.Phys. Volume: 134 Pages: 184705-184711
  • Peer Reviewed
• [Journal Article] Energetic Origin of Proton Affinity to the Air/Water Interface (2011)
  • Author(s): Hideaki Takahashi, Kunihiro Maruyama, Yasuhito Karino, Akihiro Morita, Masayoshi Nakano, Pavel Jungwirth, Nobuyuki Matubayasi
  • Journal Title: J.Phys.Chem.B Volume: 115/16 Pages: 4745-4751
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Simulation of Liquid Methanol.I.Molecular Modeling including C-H Vibration and Fermi Resonance (2011)
  • Author(s): Tatsuya Ishiyama, Vladimir V.Sokolov, Akihiro Morita
  • Journal Title: J.Chem.Phys. Volume: 134
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Simulation of Liquid Methanol.II.Unified Assignment of Infrared, Raman, and Sum Frequency Generation Vibrational Spectra in Methyl C-H Stretching Region (2011)
  • Author(s): Tatsuya Ishiyama, Vladimir V.Sokolov, Akihiro Morita
  • Journal Title: J.Chem.Phys. Volume: 134
  • Peer Reviewed
• [Journal Article] 'Half Hydration' at the Air/Water Interface Revealed by HD-ESFG Spectroscopy, Polarization SHG, and MD Simulation (2010)
  • Author(s): H. Watanabe, S. Yamaguchi, S. Sen, A. Morita, T. Tahara
  • Journal Title: J. Chem. Phys Volume: 132 Issue: 14
  • DOI: 10.1063/1.3372620
  • Peer Reviewed
• [Journal Article] 'Half hydration' at the air/water interface revealed by HD-ESFG spect roscopy, polarization SHG, and MD simulation (2010)
  • Author(s): 渡邊秀和、山口祥一、Sen Sobhan、森田明弘、田原太平
  • Journal Title: J.Chem.Phys (発行予定)
  • Peer Reviewed
• [Journal Article] Analysis of Anisotropic Local Field in Sum Frequency Generation Spectroscopy with the Charge Response Kernel Water Model (2009)
  • Author(s): T. Ishiyama, A. Morita
  • Journal Title: J. Chem. Phys Volume: 131 Issue: 24
  • DOI: 10.1063/1.3279126
  • Peer Reviewed
• [Journal Article] Vibrational Spectroscopic Response of Intermolecular Orientational Correlation at the Water Surface (2009)
  • Author(s): T. Ishiyama, A. Morita
  • Journal Title: J. Phys. Chem. C Volume: 113 Issue: 37 Pages: 16299-16302
  • DOI: 10.1021/jp9060957
  • Peer Reviewed
• [Journal Article] 水の界面でイオンの織りなす構造 --- 大気化学からホフマイスター系列まで (2009)
  • Author(s): 森田 明弘
  • Journal Title: 化学 Volume: 64(12月号) Pages: 68-69
• [Journal Article] Analysis of Anisotropic Local Field in Sum Frequency Generation Spectroscopy with the Charge Response Kernel Water Model (2009)
  • Author(s): 森田明弘、石山達也
  • Journal Title: J.Chem.Phys 131 Pages: 244714-17
  • Peer Reviewed
• [Journal Article] Vibrational Spectroscopic Response of Intermolecular Orientational Correlation at the Water Surface (2009)
  • Author(s): 森田明弘、石山達也
  • Journal Title: J.Phys.Chem.C 131 Pages: 16299-16302
  • Peer Reviewed
• [Journal Article] 水の界面でイオンの織りなす構造---大気化学からホフマイスター系列まで (2009)
  • Author(s): 森田明弘
  • Journal Title: 化学 6412月号 Pages: 68-69
• [Presentation] 溶液界面の計算分子科学と分光学 (2014)
  • Author(s): 森田 明弘
  • Organizer: CMSI/TCCI 研究会「分子集合系における先端分析と大規模計算～高度水利用に資するスマート分離技術の基盤構築を目指して～」
  • Place of Presentation: ウィズビジネ スセンター, 東京
  • Year and Date: 2014-03-20
• [Presentation] 分子動力学シミュレーションを用いたイオンの液体界面通過に伴う活性化障壁の解析 (2014)
  • Author(s): 吉川 信明、森田 明弘
  • Organizer: 電気化学会第81回大会
  • Place of Presentation: 関西大学千里山キャンパス
• [Presentation] 溶液界面の計算分子科学と分光学 (2014)
  • Author(s): 森田 明弘
  • Organizer: CMSI/TCCI研究会「分子集合系における先端分析と大規模計算～高度水利用に資するスマート分離技術の基盤構築を目指して～」
  • Place of Presentation: ウィズビジネスセンター（東京）
  • Invited
• [Presentation] 和周波発生界面分光スペクトルに含まれる電気四重極子由来のバルク成分の計算 (2014)
  • Author(s): 澤井 寛美、白鳥 和矢、石山 達也、森田 明弘
  • Organizer: 第7回6専攻合同シンポジウム
  • Place of Presentation: 東北大学青葉山キャンパス（仙台）
• [Presentation] Molecular Science for Liquid Interfaces (2013)
  • Author(s): A. Morita
  • Organizer: 5th JCS International Symposium on Theoretical Chemistry, Todai-ji Temple Comprehensive Cultural Center
  • Place of Presentation: Nara, Japan
  • Year and Date: 2013-12-03
• [Presentation] Molecular Simulation for Liquid Interfaces (2013)
  • Author(s): A. Morita
  • Organizer: 3rd International Conference on Molecular Simulation, Kobe International Conference Center
  • Place of Presentation: Kobe, Japan
  • Year and Date: 2013-11-18
• [Presentation] Theory and Simulation of Aqueous Interfaces and their Spectroscopy (2013)
  • Author(s): A. Morita
  • Organizer: 246th ACS National Meeting, Symposium on "Theory and Experiment on Water and Hydration," Indianapolis
  • Place of Presentation: Indiana Convention, Center, Indianapolis
  • Year and Date: 2013-09-09
• [Presentation] Theory and Computational Analysis of Sum Frequency Generation Spectroscopy of Liquid Interfaces (2013)
  • Author(s): A. Morita
  • Organizer: CECAM Workshop "Liquid/Solid Interfaces : Structure and Dynamics from Spectroscopy and Simulations," CECAM-HQ-EPFL
  • Place of Presentation: Lausanne, Switzerland
  • Year and Date: 2013-06-24
• [Presentation] 分子シミュレーションによる溶液界面化学の新展開 (2013)
  • Author(s): 森田 明弘
  • Organizer: 分子研シンポジウム2013
  • Place of Presentation: 分子科学研究所, 岡崎
  • Year and Date: 2013-05-31
• [Presentation] 柔らかな界面の構造と機能の理論解析、 シンポジウム「複雑系のための分子科学‐複雑さと柔らかさ」 (2013)
  • Author(s): 森田 明弘
  • Organizer: 日本化学会第93春季年会
  • Place of Presentation: フォレストハウス, 草津
  • Year and Date: 2013-03-22
• [Presentation] Molecular Science for Liquid Interfaces (2013)
  • Author(s): A. Morita
  • Organizer: 5th JCS International Symposium on Theoretical Chemistry
  • Place of Presentation: Todai-ji Temple Comprehensive Cultural Center,Nara, Japan
  • Invited
• [Presentation] Free energy calculations for chemical reactions in condensed phase with massively parallel QM/MM simulations (2013)
  • 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
• [Presentation] Massively Parallel Implementation of the QM/MM Approach Combined with a Theory of Solutions (2013)
  • 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
  • Invited
• [Presentation] Molecular Simulation for Liquid Interfaces (2013)
  • Author(s): A. Morita
  • Organizer: 3rd International Conference on Molecular Simulation
  • Place of Presentation: Kobe International Conference Center Kobe, Japan
  • Invited
• [Presentation] Study of aqueous NaOH solution surface via computational analysis of sum frequency spectra (2013)
  • Author(s): T. Imamura, T. Ishiyama, and A. Morita
  • Organizer: 3rd International Conference on Molecular Simulation
  • Place of Presentation: Kobe International Conference Center Kobe, Japan
• [Presentation] Vibrational Spectroscopic Response at Water/Vapor and Ice/Vapor Interfaces : Effect of Charge Transfer (2013)
  • 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
• [Presentation] Analysis of ion transport by using 2D free energy profile (2013)
  • Author(s): N. Kikkawa and A. Morita
  • Organizer: 3rd International Conference on Molecular Simulation
  • Place of Presentation: Kobe International Conference Center Kobe, Japan
• [Presentation] Is Water Surface Acidic or Basic? (2013)
  • Author(s): A. Morita
  • Organizer: 3rd Campus Asia Symposium
  • Place of Presentation: Seoul National University, Seoul, Korea
  • Invited
• [Presentation] The Effect of Ion Pair Formation on Ion Passage through the Liquid-Liquid Interface (2013)
  • Author(s): N. Kikkawa 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
• [Presentation] Comprehensive calculation of sum frequency generation spectroscopy including the bulk contribution from electric quadrupole (2013)
  • Author(s): H. Sawai, K. Shiratori, T. Ishiyama, 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
• [Presentation] Molecular dynamics study of water transfer at supercooled sulfuric acid solution surface covered with butanol (2013)
  • Author(s): S. Sakaguchi 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
• [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
• [Presentation] Free energy analyses for ATP hydrolysis using quantum mechanical /molecular mechanical simulations combined with a theory of solutions (2013)
  • 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
• [Presentation] Elucidation of surface acidity of trimethylamine water solution by computational method (2013)
  • 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
• [Presentation] Development of SFG analyzing software CALNOS and application of surface of methanol/water mixture (2013)
  • Author(s): T. Ishihara, T. Ishiyama, 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
• [Presentation] Vibrational Spectroscopic Response at Water/Vapor and Ice/Vapor Interfaces : Effect of Charge Transfer (2013)
  • 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
• [Presentation] 硫酸エアロゾル表面における取り込み反応への有機化合物の影響 (2013)
  • Author(s): 坂口 俊、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）
• [Presentation] 電気四重極由来のバルク成分を含めた和周波発生界面分光法の包括的な計算 (2013)
  • Author(s): 澤井 寛美、白鳥 和矢、石山 達也、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）
• [Presentation] 和周波分光解析プログラムCalnosの開発と水/メタノール混合溶液表面への応用 (2013)
  • Author(s): 原 崇志、石山 達也、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）
• [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）
• [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）
• [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）
• [Presentation] イオン輸送に伴う液体界面の構造変化の役割 (2013)
  • Author(s): 吉川 信明、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）
• [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）
• [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）
• [Presentation] Theory and Simulation of Aqueous Interfaces and their Spectroscopy (2013)
  • Author(s): A. Morita
  • Organizer: 246th ACS National Meeting, Symposium on "Theory and Experiment on Water and Hydration,"
  • Place of Presentation: Indiana Convention Center, Indianapolis, IN
  • Invited
• [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 theory (2013)
  • 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
• [Presentation] Theoretical analysis of ion transport through soft interfaces (2013)
  • Author(s): N. Kikkawa, A. Morita
  • Organizer: Tohoku University's Chemistry Summer School 2013
  • Place of Presentation: Aobayama Campus Tohoku University, Sendai, Japan
• [Presentation] Free energy analyses for ATP hydrolysis using quantum mechanical/molecular mechanical simulations combied with a theory of solutions (2013)
  • 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
• [Presentation] Development of software "CALNOS" for nonlinear spectroscopy calculation and its application to surface of water/methanol mixture (2013)
  • Author(s): T. Ishihara, T. Ishiyama, A. Morita
  • Organizer: Tohoku University's Chemistry Summer School 2013
  • Place of Presentation: Aobayama Campus Tohoku University, Sendai, Japan
• [Presentation] Theory and Computational Analysis of Sum Frequency Generation Spectroscopy of Liquid Interfaces (2013)
  • Author(s): A. Morita
  • Organizer: CECAM Workshop "Liquid/Solid Interfaces: Structure and Dynamics from Spectroscopy and Simulations,"
  • Place of Presentation: CECAM-HQ-EPFL, Lausanne, Switzerland
  • Invited
• [Presentation] 分子シミュレーションによる溶液界面化学の新展開 (2013)
  • Author(s): 森田 明弘
  • Organizer: 分子研シンポジウム2013
  • Place of Presentation: 分子科学研究所(岡崎)
  • Invited
• [Presentation] 柔らかな界面の構造と機能の理論解析 (2013)
  • Author(s): 森田明弘
  • Organizer: 日本化学会第93春季年会シンポジウム「複雑系のための分子科学‐複雑さと柔らかさ」
  • Place of Presentation: 草津
  • Invited
• [Presentation] 界面和周波分光の理論と解 析手法の新展開 (2012)
  • Author(s): 森田 明弘
  • Organizer: 日本表面科学会学術講演会「電極表面科学の深化と進化を目指す計測と理論の新展開」
  • Place of Presentation: 東北大学片平キャンパスさくらホール, 仙台
  • Year and Date: 2012-11-22
• [Presentation] 界面和周波発生分光の理論の開発と液体界面への応用 (2012)
  • Author(s): 森田 明弘
  • Organizer: 平成24年度化学系学協会東北大会
  • Place of Presentation: 秋田大学手形キャンパス
  • Year and Date: 2012-09-15
• [Presentation] Computational analysis of sum frequency generation spectroscopy (2012)
  • Author(s): A. Morita
  • Organizer: University of Akron, Akron
  • Place of Presentation: OH, USA
  • Year and Date: 2012-08-24
• [Presentation] Mechanisms of Sum Frequency Generation from Liquid Benzene : Symmetry Breaking at Interface and Bulk Contribution (2012)
  • Author(s): A. Morita
  • Organizer: ACS National Meeting, Symposium on "Recent Advances in Studies of Molecular Processes at Liquid Interfaces", Phidaldephia Conbention Center, Phidaldephia
  • Place of Presentation: PA, USA
  • Year and Date: 2012-08-20
• [Presentation] Computational analysis of SFG spectroscopy and application to liquid interfaces (2012)
  • Author(s): A. Morita
  • Organizer: Pacific Northwest National Laboratory
  • Place of Presentation: Richland, WA, USA
  • Year and Date: 2012-06-22
• [Presentation] Analysis of SFG Spectra of Organic Liquid Surfaces (2012)
  • Author(s): A. Morita
  • Organizer: Telluride Science Research Conference on Nonlinear Optics at Interfaces
  • Place of Presentation: Telluride Intermediate School, Telluride, CO, USA
  • Year and Date: 2012-06-20
• [Presentation] Unified view of χ^(2) of liquid water studied by MD and SFG spectroscopy (2012)
  • Author(s): A. Morita
  • Organizer: ACS National Meeting, Symposium on "Atmospheric and Geochemical Interfaces"
  • Place of Presentation: San Diego, Convention Center, San Diego, CA, USA
  • Year and Date: 2012-03-25
• [Presentation] 界面非線形分光の実験と計算化学による溶液界面研究の進展 (2012)
  • Author(s): 森田 明弘
  • Organizer: 第25期CAMMフォーラム本例会
  • Place of Presentation: 参道「アイビーホール」, 東京
  • Year and Date: 2012-02-03
• [Presentation] 界面非線形分光の実験と計算化学による溶液界面研究の進展 (2012)
  • Author(s): 森田明弘
  • Organizer: 第25期CAMMフォーラム本例会
  • Place of Presentation: 東京
  • Year and Date: 2012-02-03
• [Presentation] 界面非線形分光の解析計算ソフトCalnosの開発 (2012)
  • Author(s): 森田明弘
  • Organizer: 第2回ナノ統合ソフトウェア説明会
  • Place of Presentation: 東京
  • Year and Date: 2012-01-26
• [Presentation] Water and Ice Surfaces studied by Combination of Nonlinear Spectroscopy and Molecular Dynamics Simulation (2012)
  • Author(s): Akihiro Morita
  • Organizer: Campus Asia Sendai Symposium
  • Place of Presentation: Sendai, Japan
  • Invited
• [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): 鈴岡大樹、高橋英明、石山達也、森田明弘
  • Organizer: 第26回分子シミュレーション討論会
  • Place of Presentation: 福岡
• [Presentation] 振動スペクトルからみえる水/疎水性液体界面の構造 (2012)
  • Author(s): 石山達也、佐藤祐史、森田明弘
  • Organizer: 第26回分子シミュレーション討論会
  • Place of Presentation: 福岡
• [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、三木雄詩、近江惇、森田明弘
  • Organizer: 第26回分子シミュレーション討論会
  • Place of Presentation: 福岡
• [Presentation] イオン輸送における界面揺らぎの影響の解析 (2012)
  • Author(s): 吉川信明、森田明弘
  • Organizer: 第26回分子シミュレーション討論会
  • Place of Presentation: 福岡
• [Presentation] 界面和周波分光の理論と解析手法の新展開 (2012)
  • Author(s): 森田明弘
  • Organizer: 日本表面科学会学術講演会「電極表面科学の深化と進化を目指す計測と理論の新展開」
  • Place of Presentation: 仙台
  • Invited
• [Presentation] SFG and MD simulation study of surface structure of aqueous sulfuric acid solution (2012)
  • Author(s): Takayuki Miyamae, Tatsuya Ishiyama, and Akihiro Morita
  • Organizer: 14th International Conference on Vibrations at Surfaces
  • Place of Presentation: Kobe, Japan
• [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、森田明弘
  • Organizer: 第6回分子科学討論会
  • Place of Presentation: 東京
• [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): 鈴岡大樹、高橋英明、石山達也、森田明弘
  • Organizer: 第6回分子科学討論会
  • Place of Presentation: 東京
• [Presentation] 分子動力学とLangevin動力学の両立による単分子膜における分子の膜透過現象の解析 (2012)
  • Author(s): 坂口俊、森田明弘
  • Organizer: 第6回分子科学討論会
  • Place of Presentation: 東京
• [Presentation] 分子動力学シミュレーションとPoisson-Boltzmann方程式の組み合わせによる液液界面近傍のイオン輸送現象の解析 (2012)
  • Author(s): 吉川信明、森田明弘
  • Organizer: 第6回分子科学討論会
  • Place of Presentation: 東京
• [Presentation] 水/疎水性液体界面の構造と振動スペクトルの多様性:分子動力学計算から得られる知見 (2012)
  • Author(s): 石山達也、佐藤祐史、森田明弘
  • Organizer: 第6回分子科学討論会
  • Place of Presentation: 東京
• [Presentation] 赤外-可視和周波発生分光法を用いたイオン液体[Cnmim][OTf] + H2O混合系の表面構造の研究 (2012)
  • Author(s): 酒井康成、Kamalakanta Behera、岩橋崇、石山達也、森田明弘、Kim Doseok、大内幸雄
  • Organizer: 第6回分子科学討論会
  • Place of Presentation: 東京
• [Presentation] 水及び液体Ar中における微小気泡内圧の解明 (2012)
  • Author(s): 高橋秀明、森田明弘
  • Organizer: 第6回分子科学討論会
  • Place of Presentation: 東京
• [Presentation] 表面分光による配向解析とは何か？ - 分子シミュレーションによる検討 (2012)
  • Author(s): 武井祐介、石山達也、森田明弘
  • Organizer: 第6回分子科学討論会
  • Place of Presentation: 東京
• [Presentation] 二次の非線形界面分光における電気四極子由来のバルク成分の計算 (2012)
  • Author(s): 澤井寛美、白鳥和矢、石山達也、森田明弘
  • Organizer: 第6回分子科学討論会
  • Place of Presentation: 東京
• [Presentation] 水表面構造に対するイオンの多様な効果―界面和周波分光の計算化学的解析― (2012)
  • Author(s): 今村貴子、水越祐里、石山達也、森田明弘
  • Organizer: 第6回分子科学討論会
  • Place of Presentation: 東京
• [Presentation] トリメチルアミン水溶液の表面酸性度の計算 (2012)
  • Author(s): 田部裕輔、高橋英明、森田明弘
  • Organizer: 第6回分子科学討論会
  • Place of Presentation: 東京
• [Presentation] 界面和周波発生分光の理論の開発と液体界面への応用 (2012)
  • Author(s): 森田明弘
  • Organizer: 平成24年度化学系学協会東北大会
  • Place of Presentation: 秋田
  • Invited
• [Presentation] 単分子膜透過現象のシミュレーションによる評価：分子動力学とLangevin 動力学による解析 (2012)
  • Author(s): 坂口俊、森田明弘
  • Organizer: 平成24年度化学系学協会東北大会
  • Place of Presentation: 秋田
• [Presentation] Hofmeister series の中に見る電解質水溶液表面の分子構造へのイオンの効果 (2012)
  • Author(s): 今村貴子、水越祐里、石山達也、森田明弘
  • Organizer: 平成24年度化学系学協会東北大会
  • Place of Presentation: 秋田
• [Presentation] イオン輸送における相間移動触媒の役割についての理論的研究 (2012)
  • Author(s): 吉川信明、森田明弘
  • Organizer: 平成24年度化学系学協会東北大会
  • Place of Presentation: 秋田
• [Presentation] Computational analysis of sum frequency generation spectroscopy (2012)
  • Author(s): Akihiro Morita
  • Organizer: University of Akron
  • Place of Presentation: Akron, OH, USA,
  • Invited
• [Presentation] Mechanisms of Sum Frequency Generation from Liquid Benzene: Symmetry Breaking at Interface and Bulk Contribution (2012)
  • Author(s): Akihiro Morita
  • Organizer: ACS National Meeting, Symposium on "Recent Advances in Studies of Molecular Processes at Liquid Interfaces"
  • Place of Presentation: Phidaldephia, PA, USA
  • Invited
• [Presentation] Analysis of SFG Spectra of Organic Liquid Surfaces (2012)
  • Author(s): Akihiro Morita
  • Organizer: Telluride Science Research Conference on Nonlinear Optics at Interfaces
  • Place of Presentation: Telluride, CO, USA
  • Invited
• [Presentation] 単分子膜に覆われた液体界面における取り込み確率：分子動力学とLangevin 動力学を用いた計算 (2012)
  • Author(s): 坂口俊、森田明弘
  • Organizer: 第15回理論化学討論会
  • Place of Presentation: 仙台
• [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ギーの新規な計算法の開発とその応用 (2012)
  • Author(s): 高橋英明、近江惇、森田明弘
  • Organizer: 第15回理論化学討論会
  • Place of Presentation: 仙台
• [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の開発とその応用 (2012)
  • Author(s): 鈴岡大樹、高橋英明、石山達也、森田明弘
  • Organizer: 第15回理論化学討論会
  • Place of Presentation: 仙台
• [Presentation] 相間移動触媒のイオン輸送と界面の微視的構造および電気二重層形成の効果 (2012)
  • Author(s): 吉川信明、石山達也、森田明弘
  • Organizer: 第15回理論化学討論会
  • Place of Presentation: 仙台
• [Presentation] Unified view of surface nonlinear susceptibility chi(2) of liquid water studied by molecular dynamics and sum frequency generation spectroscopy (2012)
  • Author(s): A.Morita
  • Organizer: TBA, ACS National Meeting, Symposium on "Atmospheric and Geochemical Interfaces"
  • Place of Presentation: San Diego, CA, USA
• [Presentation] 和周波実験と理論計算の連携による界面の分子科学 (2012)
  • Author(s): 森田明弘
  • Organizer: 第5回SFG研究会
  • Place of Presentation: 仙台
• [Presentation] 電極界面の溶液構造と物質移動 (2011)
  • Author(s): 森田明弘
  • Organizer: 触媒・電池研究会
  • Place of Presentation: 京都
  • Year and Date: 2011-12-27
• [Presentation] 電極界面でのイオン輸送と脱溶媒和過程の分子シミュレーション (2011)
  • Author(s): 森田明弘
  • Organizer: 計算物質科学イニシアティブ元素戦略ワークショップ電池
  • Place of Presentation: 東京
  • Year and Date: 2011-11-09
• [Presentation] 界面分光の理論と実験-協力体制が拓く界面化学 (2011)
  • Author(s): 森田 明弘
  • Organizer: 分子研研究会「実験と理論による高次分子システムの機能発現の分子論的理解」
  • Place of Presentation: 分子科学研究所, 岡崎
  • Year and Date: 2011-11-01
• [Presentation] 液体界面での計算分子科学の新展開 (2011)
  • Author(s): 森田 明弘
  • Organizer: 多元研ミニシンポジウム「第一原理計算化学の最前線」
  • Place of Presentation: 東北大学片平キャンパス, 仙台
  • Year and Date: 2011-09-30
• [Presentation] 液体界面での計算分子科学の新展開 (2011)
  • Author(s): 森田明弘
  • Organizer: 多元研ミニシンポジウム「第一原理計算化学の最前線」
  • Place of Presentation: 仙台
  • Year and Date: 2011-09-30
• [Presentation] Theory and Computation of Surface Nonlinear Spectroscopy and Structure of Water Surface (2011)
  • Author(s): A. Morita
  • Organizer: 14th Korea-Japan Joint Symposium on Frontiers of Molecular Science "New Visions for Spectroscopy and Computation : Temporal and Spatial Adventures of Molecular Sciences"
  • Place of Presentation: Haeundae Grand_HotelBusan, Korea
  • Year and Date: 2011-07-06
• [Presentation] Theory and Computation of Sum Frequency Generation Spectroscopy (2011)
  • Author(s): A. Morita
  • Organizer: Telluride Science Research Conference on Chemistry and Dynamics in Complex Environments
  • Place of Presentation: Telluride Intermadiate School, Telluride, CO, USA
  • Year and Date: 2011-06-30
• [Presentation] 溶液界面での分子の振る舞いを捉える (2011)
  • Author(s): 森田明弘
  • Organizer: 2011年物理化学合同川渡セミナー
  • Place of Presentation: 仙台
  • Year and Date: 2011-06-17
• [Presentation] Computer Simulation of Surface Nonlinear Spectroscopy (2011)
  • Author(s): A. Morita, T. Ishiyama and K. Shiratori
  • Organizer: International Conference on Computational Science 2011, "Large Scale Computational Molecular Science"
  • Place of Presentation: Nanyang Executive Centre, Singapore
  • Year and Date: 2011-06-02
• [Presentation] Theory of sum frequency generation spectroscopy and application to liquid surfaces (2011)
  • Author(s): A. Morita
  • Organizer: CECAM Workshop on Vibrational Spectroscopy of Complex Systems, Ecole Normale Suprieure - Chemistry Department
  • Place of Presentation: Paris, France
  • Year and Date: 2011-05-25
• [Presentation] 界面分光の理論と実験-協力体制が拓く界面化学 (2011)
  • Author(s): 森田 明弘
  • Organizer: 第91回日本化学会春季年会「先端ウオッチング : 高次実在分子システムのための分子科学:実験と理論による機能発現の分子論的理解」
  • Place of Presentation: 神奈川大学横浜キャンパス, 横浜
  • Year and Date: 2011-03-27
• [Presentation] 界面分光実験と分子シミュレーションの共同研究による水表面構造の解明 (2011)
  • Author(s): 森田明弘
  • Organizer: 第6回高次系分子科学合同班会議
  • Place of Presentation: 沖縄
• [Presentation] 振動和周波スペクトルからみえる水表面の水素結合構造 (2011)
  • Author(s): 石山達也, 李徳冠, 二本柳聡史, 山口祥一, 田原太平, 森田明弘
  • Organizer: 第25回分子シミュレーション討論会
  • Place of Presentation: 東京
• [Presentation] 硫酸水溶液表面の解離状態-理論と実験の双方向アプローチー (2011)
  • Author(s): 宮前孝行、石山達也、森田明弘
  • Organizer: 表面・界面スペクトロスコピー2011
  • Place of Presentation: 三浦
• [Presentation] 界面分光の理論と実験-協力体制が拓く界面化学 (2011)
  • Author(s): 森田明弘
  • Organizer: 子研研究会「実験と理論による高次分子システムの機能発現の分子論的理解」
  • Place of Presentation: 岡崎
• [Presentation] 液体界面の局所電場理論と分子シミュレーション (2011)
  • Author(s): 白鳥和矢、森田明弘
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌
• [Presentation] 和周波振動分光と分子動力学計算を用いた水/イオン液体界面構造の研究 (2011)
  • Author(s): 岩橋崇、酒井康成、Kim Doseok、石山達也、森田明弘、大内幸雄
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌
• [Presentation] 電解質水溶液の表面構造と和周波スペクトルへの埋もれたアニオンの効果 (2011)
  • Author(s): 今村貴子、水越祐里、石山達也、森田明弘
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌
• [Presentation] 液体メタノールのC-H伸縮振動領域に対する赤外吸収,ラマン,和周波発生スペクトルの統一的理解 (2011)
  • Author(s): 石山達也、Sokolov Vladimir、森田明弘
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌
• [Presentation] 液体ベンゼン界面の和周波発生における対称性の破れのメカニズム (2011)
  • Author(s): 川口達也、石山達也、森田明弘
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌
• [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: 第5回分子科学討論会
  • Place of Presentation: 札幌
• [Presentation] 分子動力学シミュレーションを用いた微小気泡内圧の解明 (2011)
  • Author(s): 高橋秀明、森田明弘
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌
• [Presentation] 水表面での分子内・分子間振動カップリングのSFGスペクトルへの影響 (2011)
  • Author(s): 李徳冠、石山達也、二本柳聡、山口祥一、田原太平、森田明弘
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌
• [Presentation] アセトニトリル水溶液の和周波発生分光法による配向解析手法の理論 (2011)
  • Author(s): 武井祐介、石山達也、森田明弘
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌
• [Presentation] 固液界面近傍でのイオン水和殻の振動分光と吸着ダイナミクスの解明 (2011)
  • Author(s): 添田英司、石山達也、森田明弘
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌
• [Presentation] 赤外-可視和周波発生分光法を用いたアルカン/イオン液体界面構造の研究 (2011)
  • Author(s): 酒井康成、岩橋崇、小川よしみ、石山達也、森田明弘、Kim Doseok、大内幸雄
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌
• [Presentation] アルコール単分子膜に覆われた気液界面における物質輸送のダイナミクス (2011)
  • Author(s): 坂口俊、森田明弘
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌
• [Presentation] 自由エネルギー計算を用いた相間移動触媒の分子機構の解析 (2011)
  • Author(s): 吉川信明、石山達也、森田明弘
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌
• [Presentation] Na_2SO_4水溶液の界面構造-埋もれたイオンの及ぼす大きな影響- (2011)
  • Author(s): 水越祐里、今村貴子、石山達也、森田明弘
  • Organizer: 平成23年度化学系学協会東北大会
  • Place of Presentation: 仙台
• [Presentation] アセトニトリル-水混合溶液の界面構造 (2011)
  • Author(s): 武井祐介, 石山達也, 森田明弘
  • Organizer: 平成23年度化学系学協会東北大会
  • Place of Presentation: 仙台
• [Presentation] 水分子の蒸発・取り込みに対する表面活性分子の影響 (2011)
  • Author(s): 坂口俊、森田明弘
  • Organizer: 平成23年度化学系学協会東北大会
  • Place of Presentation: 仙台
• [Presentation] 相間移動触媒によるイオン輸送の分子動力学シミュレーション (2011)
  • Author(s): 吉川信明、石山達也、森田明弘
  • Organizer: 平成23年度化学系学協会東北大会
  • Place of Presentation: 仙台
• [Presentation] 微小気泡内圧のサイズ依存性に関する分子動力学シミュレーション (2011)
  • Author(s): 高橋秀明、森田明弘
  • Organizer: 平成23年度化学系学協会東北大会
  • Place of Presentation: 仙台
• [Presentation] 電極界面近傍におけるイオン水和殻の分子動力学シミュレーション (2011)
  • Author(s): 添田英司、石山達也、森田明弘
  • Organizer: 平成23年度化学系学協会東北大会
  • Place of Presentation: 仙台
• [Presentation] なぜ液体ベンゼンの界面で和周波発生が起こったか (2011)
  • Author(s): 川口達也、石山達也、森田明弘
  • Organizer: 平成23年度化学系学協会東北大会
  • Place of Presentation: 仙台
• [Presentation] NaF、NaOH水溶液の表面構造と和周波スペクトルの計算化学的解析 (2011)
  • Author(s): 高橋秀明、森田明弘
  • Organizer: 平成23年度化学系学協会東北大会
  • Place of Presentation: 仙台
• [Presentation] 同位体希釈による水表面のSFGスペクトルの変化の解析 (2011)
  • Author(s): 李徳冠、石山達也、二本柳聡、山口祥一、田原太平、森田明弘
  • Organizer: 平成23年度化学系学協会東北大会
  • Place of Presentation: 仙台
• [Presentation] Theory and Computation of Surface Nonlinear Spectroscopy and Structure of Water Surface (2011)
  • Author(s): A.Morita
  • Organizer: 14th Korea-Japan Joint Symposium on Frontiers of Molecular Science "New Visions for Spectroscopy and Computation : Temporal and Spatial Adventures of Molecular Sciences"
  • Place of Presentation: Busan, Korea
• [Presentation] Electric quadrupole contribution to the nonresonant background of sum frequency generation at air/liquid interfaces (2011)
  • Author(s): S.Yamaguchi, K.Shiratori, A.Morita, T.Tahara
  • Organizer: 第27回化学反応討論会
  • Place of Presentation: 東京
• [Presentation] Computer Simulation of Surface Nonlinear Spectroscopy, International Conference on Computational Science 2011 (2011)
  • Author(s): A.Morita, T.Ishiyama, K.Shiratori
  • Organizer: Large Scale Computational Molecular Science
  • Place of Presentation: Singapore
• [Presentation] Theory of sum frequency generation spectroscopy and application to liquid surfaces, CECAM Workshop on Vibrational Spectroscopy of Complex Systems (2011)
  • Author(s): A.Morita
  • Organizer: CECAM Workshop on Vibrational Spectroscopy of Complex Systems
  • Place of Presentation: Paris, Prance
• [Presentation] 空気/水界面での水分子の構造と振動分光の分子動力学計算 (2011)
  • Author(s): 石山達也, 森田明弘
  • Organizer: 次世代スーパーコンピュータプロジェクトナノ統合拠点、第5回公開シンポジウム
  • Place of Presentation: 神戸
• [Presentation] 水の気液界面におけるプロトンの水租の自由エネルギー解析 (2011)
  • Author(s): 高橋英明, 森田明弘
  • Organizer: 次世代スーパーコンピュータブロジェクトナノ統合拠点、第5回公開シンポジウム
  • Place of Presentation: 神戸
• [Presentation] 有機分子界面での和周波発生振動分光の理論 (2011)
  • Author(s): 石山達也, Vladimir V.Sokolov, 森田明弘
  • Organizer: 次世代スーパーコンピュータプロジェクトナノ統含拠点、第5回公開シンポジウム
  • Place of Presentation: 神戸
• [Presentation] 界面分光の理論と実験-協力体制が拓く界面化学 (2011)
  • Author(s): 森田明弘
  • Organizer: 第91回日本化学会春季年会「先端ウオッチング:高次実在分子システムのための分子科学:実験と理論による機能発現の分子論的理解」
  • Place of Presentation: 横浜
• [Presentation] Ne-Ar混合系における衝突誘起吸収スペクトルの動力学的計算 (2011)
  • Author(s): 山崎達人, 森田明弘, 菅野学, 河野裕彦
  • Organizer: 第91回日本化学会春季年会
  • Place of Presentation: 横浜
• [Presentation] Computational analysis of nonlinear spectroscopy at water surface (2010)
  • Author(s): A. Morita and T. Ishiyama
  • Organizer: Pacifichem 2010, Symposium "Molecular Dynamics in Complex Environments : Theory and Experiments"
  • Place of Presentation: Sheraton Waikiki, Honolulu, Hawaii, USA
  • Year and Date: 2010-12-18
• [Presentation] Aqueous surfaces studied by sum frequency generation spectroscopy and molecular simulation (2010)
  • Author(s): A.Morita
  • Organizer: Miniworkshop on Aqueous Interfaces in Physics
  • Place of Presentation: Taipei, Taiwan
  • Year and Date: 2010-11-27
• [Presentation] Theoretical Analysis on the Phase of Nonlinear Susceptibility at Water Surface (2010)
  • Author(s): A. Morita
  • Organizer: Telluride Science Research Conference on Nonlinear Optics at Interfaces
  • Place of Presentation: Telluride Science Research Center, Telluride, CO, USA
  • Year and Date: 2010-06-21
• [Presentation] Development of Theory on Surface Nonlinear Spectroscopy and Application to Liquid Interfaces (2010)
  • Author(s): A. Morita
  • Organizer: International Symposium on Molecular Theory for Real Systems
  • Place of Presentation: 京都大学福井謙一記念研究センター Kyoto, Japan
  • Year and Date: 2010-01-07
• [Presentation] 界面非線形分光の分子シミュレーション計算手法の開発 (2010)
  • Author(s): 森田 明弘
  • Organizer: スーパーコンピューターワークショップ2010
  • Place of Presentation: 岡崎
• [Presentation] Computation of reaction free energies by the QM/MM-ER approach-Exact treatment of the many-body interactions- (2010)
  • Author(s): H.Takahashi, A.Morita
  • Organizer: 7th Congress of the International Society for Theoretical Chemical Physics
  • Place of Presentation: Tokyo, Japan
• [Presentation] Theoretical Analysis on the Phase of Nonlinear Susceptibility at Water Surface (2010)
  • Author(s): A.Morita
  • Organizer: Telluride Science Research Conference on Nonlinear Optics at Interfaces
  • Place of Presentation: Telluride, CO.USA.
• [Presentation] 和周波振動分光と分子動力学計算を用いたアルコール/イオン液体界面構造の研究 (2010)
  • Author(s): 岩橋崇, 酒井康成, Kim Doseok, 石山達也, 森田明弘, 大内幸雄
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 大阪
• [Presentation] メチル基の分子モデリングの開発と振動分光のMDシミュレーション (2010)
  • Author(s): 石山達也, VladimirV.Sokolov, 森田明弘
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 大阪
• [Presentation] 電極近傍における疎水性カチオン周りの水和構造解析 (2010)
  • Author(s): 添田英司, 石山達也, 森田明弘
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 大阪
• [Presentation] 液体ベンゼンの界面における鯛波発生機構の解明 (2010)
  • Author(s): 川口達也, 石山達也, 森田明弘
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 大阪
• [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, 中野雅由, 森田明弘
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 大阪
• [Presentation] 界面及びバルクにおける誘起四極子を考慮した二次非線形分光の理論 (2010)
  • Author(s): 白鳥和矢, 石山達也, 森田明弘
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 大阪
• [Presentation] 重水素置換された水表面の振動和周波発生スペクトルの解析 (2010)
  • Author(s): 李徳冠, 石山達也, 森田明弘
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 大阪
• [Presentation] 和周波発生スペクトルの解析を通した水/四塩化炭素及び水/1,2-ジクロロエタン界面構造の理解 (2010)
  • Author(s): 佐藤祐史, 石山達也, 森田明弘
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 大阪
• [Presentation] 塩基性水溶液表面でのOH-のふるまい (2010)
  • Author(s): 今村貴子, 石山達也, 森田明弘
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 大阪
• [Presentation] NaOH水溶液表面構造への水酸化物イオンの影響 (2010)
  • Author(s): 今村貴子, 石山達也, 森田明弘
  • Organizer: 平成22年度化学系学協会東北大会
  • Place of Presentation: 盛岡
• [Presentation] 和周波発生に基づいたベンゼンの気液界面の理論的解析 (2010)
  • Author(s): 川口達也, 石山達也, 森田明弘
  • Organizer: 平成22年度化学系学協会東北大会
  • Place of Presentation: 盛岡
• [Presentation] 希ガスの衝突誘起吸収スペクトルのMDシミュレーション (2010)
  • Author(s): 由崎達人, 森田明弘, 河野裕彦
  • Organizer: 平成22年度化学系学協会東北大会
  • Place of Presentation: 盛岡
• [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, 丸山邦彦, 中野雅由, 森田明弘
  • Organizer: 第24回分子シミュレーション討論会
  • Place of Presentation: 福井
• [Presentation] メチル基の分子内振動のモデリングと提動分光のシミュレーション (2010)
  • Author(s): 石山達也, Vladimir Sokolov, 森田明弘
  • Organizer: 第24回分子シミュレーション討論会
  • Place of Presentation: 福井
• [Presentation] Surface structure and vibrational spectrum at water surface:A molecul ar dynamics study (2010)
  • Author(s): T.Ishiyama, A.Morita
  • Organizer: Pacifichem 2010 Symposium "Recent advances in studies of molecular processes at liquid interfaces"
  • Place of Presentation: Honolulu, Hawaii, USA.
• [Presentation] Computational analysis of nonlinear spectroscopy at water surface (2010)
  • Author(s): A.Morita, T.Ishiyama
  • Organizer: Pacifichem 2010, Symposium"Molecular Dynamics in Complex Environments: Theory and Experiments
  • Place of Presentation: Honolulu, Hawaii, USA.
• [Presentation] コンピュータシミュレーションと理論化学 (2010)
  • Author(s): 森田明弘
  • Organizer: 第4回分子シミュレーションスクール～基礎から応用まで～
  • Place of Presentation: 岡崎
• [Presentation] Development of Theory on Surface Nonlinear Spectroscopy and Application to Liquid Interfaces (2010)
  • Author(s): 森田明弘
  • Organizer: International Symposium on Molecular Theory for Real Systems
  • Place of Presentation: Kyoto, Japan
• [Presentation] 振動和周波分光計算のための振動かつ分極水モデルの開発 (2010)
  • Author(s): 石山達也、森田明弘
  • Organizer: 次世代スーパーコンピュータプロジェクトナノ統合拠点 第4回公開シンポジウム
  • Place of Presentation: 岡崎
• [Presentation] Theoretical Phase Analysis of Nonlinear Susceptibility for Water Surface (2009)
  • Author(s): A. Morita
  • Organizer: Mini-Workshop on Liquid Surfaces
  • Place of Presentation: Korea Sogang University, Seoul, Korea
  • Year and Date: 2009-12-03
• [Presentation] 実験と理論の連携による溶液界面の分子科学 (2009)
  • Author(s): 森田 明弘
  • Organizer: 第32回溶液化学シンポジウム
  • Place of Presentation: 朱鷺メッセ, 新潟
  • Year and Date: 2009-11-18
• [Presentation] 分子シミュレーションで解明する液体界面と非線形分光 (2009)
  • Author(s): 森田 明弘
  • Organizer: 日本コンピュータ化学会2009秋季大会
  • Place of Presentation: 東北大学青葉山キャンパス 青葉記念会館, 仙台
  • Year and Date: 2009-11-13
• [Presentation] 電解質水溶液の界面構造と不均質大気化学での役割 (2009)
  • Author(s): 森田明弘
  • Organizer: 豊田理研特別課題研究「核形成の学理と応用」第3回研究会
  • Place of Presentation: 京都
  • Year and Date: 2009-11-07
• [Presentation] Structure of aqueous interfaces studied by MD analysis of SFG spectroscopy (2009)
  • Author(s): A. Morita
  • Organizer: Telluride Science Research Conference on Chemistry and Dynamics in Complex Environments
  • Place of Presentation: Telluride Science Research Center, Telluride, CO, USA
  • Year and Date: 2009-06-23
• [Presentation] Computational Analysis of Sum Frequency Generation Spectroscopy and Aqueous Surfaces (2009)
  • Author(s): A. Morita
  • Organizer: 13th International Conference on Surface and Colloid Science
  • Place of Presentation: Columbia University, New York, NY, USA
  • Year and Date: 2009-06-16
• [Presentation] Development of Theory on Interfacial Sum Frequency Generation Spear oscopy based on Molecular Simulation (2009)
  • Author(s): 森田明弘
  • Organizer: 特定研究「高次分子系」第3向公開シシポジウム
  • Place of Presentation: 東京
• [Presentation] Computational Analysis of Sum Frequency Generation Spectroscopy and Aqueous Surfaces (2009)
  • Author(s): 森田明弘
  • Organizer: 13th International Conference on Surface and Colloid Science
  • Place of Presentation: New York, NY, USA
• [Presentation] Structure of aqueous interfaces studied by MD analysis of SFG spectroscopy (2009)
  • Author(s): 森田明弘
  • Organizer: Telluride Science Research Conference on Chemistry and Dynamics in Complex Environments
  • Place of Presentation: Telluride, CO, USA
• [Presentation] 界面和周波発生分光の理論 (2009)
  • Author(s): 森田明弘
  • Organizer: 2009年度分子科学夏の学校
  • Place of Presentation: 廿日市
• [Presentation] 液体メタノール/蒸気界面のMDシミュレーション・SFGスペクトルの計算と解析 (2009)
  • Author(s): V.Sokolov, 石山達也、森田明弘
  • Organizer: 日本化学会東北大会
  • Place of Presentation: 郡山
• [Presentation] 界面の二次非線形分光における局所電場効果 (2009)
  • Author(s): 白鳥和矢、石山達也、森田明弘
  • Organizer: 日本化学会東北大会
  • Place of Presentation: 郡山
• [Presentation] NaF,NaOH水溶液の表面構造とSFGスペクトル (2009)
  • Author(s): 今村貴子、石山達也、森田明弘
  • Organizer: 日本化学会東北大会
  • Place of Presentation: 郡山
• [Presentation] F^-,OH^-水溶液のSFGスペクトル解析-硬いアニオンは気液界面に存在するか?- (2009)
  • Author(s): 今村貴子、石山達也、森田明弘
  • Organizer: 3回分子科学討論会
  • Place of Presentation: 名古屋
• [Presentation] 界面の二次非線形分光における局所電場の理論と界面誘電率の決定 (2009)
  • Author(s): 白鳥和矢、石山達也、森田明弘
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋
• [Presentation] 水-有機溶媒界面のSFGシミュレーション (2009)
  • Author(s): 佐藤祐史、石山達也、森田明弘
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋
• [Presentation] 水表面における分子間配向相関の振動スペクトル応答 (2009)
  • Author(s): 石山達也、森田明弘
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋
• [Presentation] 分子動力学と二次非線形分光を用いた空気/水界面における分子配向と溶媒和構造の研究 (2009)
  • Author(s): 渡邊秀和、山口祥一、Sen Sobhan、森田明弘、田原太平
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋
• [Presentation] MD simulation of liquid methanol/vapour interface. Calculation and analysis of SFG spectrum (2009)
  • Author(s): V.Sokolov、石山達也、森田明弘
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋
• [Presentation] 分子シミュレーションで解明する液体界面と非線形分光 (2009)
  • Author(s): 森田明弘
  • Organizer: 日本コンピュータ化学会2009秋季大会
  • Place of Presentation: 仙台
• [Presentation] 実験と理論の連携による溶液界面の分子科学 (2009)
  • Author(s): 森田明弘
  • Organizer: 第32回溶液化学シンポジウム
  • Place of Presentation: 新潟
• [Presentation] Theoretical Phase Analysis of Nonlinear Susceptibility for Water Surface (2009)
  • Author(s): 森田明弘
  • Organizer: Mini-Workshop on Liquid Surfaces
  • Place of Presentation: Seoul, Korea
• [Book] 「巨大分子系の計算化学」CSJ カレントレビュー・シリーズ第8巻第14章, "液体界面の分子の状態" (2012)
  • Author(s): 森田 明弘, 他
  • Publisher: 化学同人
• [Book] 巨大分子系への計算化学CSJカレントレビュー・シリーズ第8巻"液体界面の分子の状態" (2012)
  • Author(s): 森田明弘
  • Total Pages: 201
  • Publisher: 化学同人
• [Book] 大学院講義物理化学(第2版)第II巻第6章,"溶液反応の速度論" (2011)
  • Author(s): 森田 明弘, 他
  • Publisher: 東京化学同人
• [Book] 大学院講義物理化学(第2版)第II巻第6章"溶液反応の速度論" (2011)
  • Author(s): 森田明弘
  • Publisher: 東京化学同人
• [Remarks] ホームページ
  • URL: http://comp.chem.tohoku.ac.jp/
• [Remarks] 計算分子科学研究室
  • URL: http://comp.chem.tohoku.ac.jp/index.html
• [Remarks] 計算分子科学研究室
  • URL: http://comp.chem.tohoku.ac.jp/
• [Remarks]
  • URL: http://comp.chem.tohoku.ac.jp/index.html
• [Remarks]
  • URL: http://comp.chem.tohoku.ac.jp/index.html