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Microscopic theory of phase transfer catalysis at liquid-liquid interfaces

Research Project

Project/Area Number 26288003
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypePartial Multi-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionTohoku University

Principal Investigator

Morita Akihiro  東北大学, 理学研究科, 教授 (70252418)

Project Period (FY) 2014-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥16,510,000 (Direct Cost: ¥12,700,000、Indirect Cost: ¥3,810,000)
Fiscal Year 2018: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
Fiscal Year 2017: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
Fiscal Year 2016: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
Fiscal Year 2015: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
Fiscal Year 2014: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Keywords表面・界面 / イオン輸送 / 分子シミュレーション / 液液界面 / 分子動力学シミュレーション / 相間移動触媒 / 分子シミュエーション / 物質移動 / イオン移動 / 分子動力学
Outline of Final Research Achievements

The present work eludicated the microscopic mechanisms of ion transfer through liquid-liquid interfaces. It has been predicted by MD simulation that the ion transfer could induce transient interfacial structure, called "water finger". This work defined a proper coordinate w to describe the structure of water finger formation, and thereby revealed free energy profiles of ion transport using the newly defined coordinate w. We revealed that the structural transition associated to the water finger formation/break has a hidden barrier of free energy. By considering the hidden barrier, we have successfully elucidated the experimentally observed rate constants of interfacial ion tranport, which are significantly smaller than that of the diffusion-limited process.

Academic Significance and Societal Importance of the Research Achievements

水‐油界面は、化学や生物化学、化学工学などの分野でしばしば現れる環境で、物質移動の機構は分野にまたがる基礎的な意義がある。これまで測定の困難さから分子レベルの解明が遅れており、本研究で明らかにされた知見および微視的な視点は分析化学や合成化学、さらに工学など関連分野の現象を解明するうえで十分に意義が大きく、広く興味を引くと考えられる。今後の液液界面の効率的な利用を設計するうえでも参照される知見である。

Report

(6 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Annual Research Report
  • 2016 Annual Research Report
  • 2015 Annual Research Report
  • 2014 Annual Research Report
  • Research Products

    (224 results)

All 2019 2018 2017 2016 2015 2014 Other

All Int'l Joint Research (2 results) Journal Article (47 results) (of which Int'l Joint Research: 7 results,  Peer Reviewed: 47 results,  Acknowledgement Compliant: 13 results,  Open Access: 1 results) Presentation (171 results) (of which Int'l Joint Research: 44 results,  Invited: 42 results) Book (1 results) Remarks (3 results)

  • [Int'l Joint Research] カリフォルニア大学サンディエゴ校/ノースウェスタン大学/オハイオ州立大学(米国)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] 中国科学技術大学(中国)

    • Related Report
      2018 Annual Research Report
  • [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

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Topologically disordered mesophase at the topmost surface layer of crystalline ice between 120 and 200 K2019

    • Author(s)
      T. Sugimoto, Y. Otsuki, T. Ishiyama, A. Morita, K. Watanabe, and Y. Matsumoto
    • Journal Title

      Physical Review B

      Volume: 99 Issue: 12 Pages: 121402-121402

    • DOI

      10.1103/physrevb.99.121402

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular structure and vibrational spectra at water/poly(2-methoxyethylacrylate) and water/poly(methyl methacrylate) interfaces: A molecular dynamics simulation study2019

    • Author(s)
      S. Kishinaka、A. Morita、T.Ishiyama
    • Journal Title

      The Journal of Chemical Physics

      Volume: 150 Issue: 4 Pages: 044707-044707

    • DOI

      10.1063/1.5074144

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Origin of the Overpotential for the Oxygen Evolution Reaction on a Well-Defined Graphene Electrode Probed by in Situ Sum Frequency Generation Vibrational Spectroscopy2018

    • Author(s)
      Q. Peng、J. Chen、H. Ji、A. Morita、S. Ye
    • Journal Title

      Journal of the American Chemical Society

      Volume: 140 Issue: 46 Pages: 15568-15571

    • DOI

      10.1021/jacs.8b08285

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Metamaterials-Enhanced Infrared Spectroscopic Study of Nanoconfined Molecules by Plasmonics?Nanofluidics Hydrid Device2018

    • Author(s)
      Le Thu H. H.、Morita Akihiro、Mawatari Kazuma、Kitamori Takehiko、Tanaka Takuo
    • Journal Title

      ACS Photonics

      Volume: 5 Issue: 8 Pages: 3179-3188

    • DOI

      10.1021/acsphotonics.8b00398

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Electrolyte and Temperature Effects on Third-Order Susceptibility in Sum-Frequency Generation Spectroscopy of Aqueous Salt Solutions2018

    • Author(s)
      T. Joutsuka、A. Morita
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 122 Issue: 21 Pages: 11407-11413

    • DOI

      10.1021/acs.jpcc.8b02445

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Water on Model Sea-Spray Aerosols2018

    • Author(s)
      S. K. Reddy 、R. Thiraux、B. A. Wellen Rudd 、L. Lin、T. Adel 、T. Joutsuka 、F. M. Geiger 、H. C. Allen 、A. Morita、F. Paesani
    • Journal Title

      Chem

      Volume: 4 Issue: 7 Pages: 1629-1644

    • DOI

      10.1016/j.chempr.2018.04.007

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Singularity-free constraint on molecular dynamics beyond Lagrange multiplier2018

    • Author(s)
      T. Hirano 、L. Wang、A. Morita
    • Journal Title

      Molecular Simulation

      Volume: 44 Issue: 12 Pages: 965-972

    • DOI

      10.1080/08927022.2018.1467012

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Microscopic Investigation of Ethylene Carbonate Interface: A Molecular Dynamics and Vibrational Spectroscopic Study2018

    • Author(s)
      L. Wang, L. Xin, T. Ishiyama, Q. Peng, S. Ye, A. Morita
    • Journal Title

      Acta Phys. Chim. Sin.

      Volume: 34 Issue: 10 Pages: 1124-1135

    • DOI

      10.3866/pku.whxb201801291

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [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

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hydrated Ion Clusters in Hydrophobic Liquid: Equilibrium Distribution, Kinetics, and Implications2018

    • Author(s)
      L. J. Wang、N. Kikkawa 、A. Morita
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 122 Issue: 13 Pages: 3562-3571

    • DOI

      10.1021/acs.jpcb.7b10740

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 液液界面でのイオン輸送の分子機構2018

    • Author(s)
      森田 明弘
    • Journal Title

      Colloid & Interface Communication

      Volume: 4 Pages: 26-28

    • NAID

      40021626163

    • Related Report
      2018 Annual Research Report 2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics study of structure and vibrational spectra at zwitterionoic lipid/aqueous KCl, NaCl, and CaCl2 solution interfaces2018

    • Author(s)
      Ishiyama Tatsuya、Shirai Shinnosuke、Okumura Tomoaki、Morita Akihiro
    • Journal Title

      The Journal of Chemical Physics

      Volume: 148 Issue: 22 Pages: 222801-222801

    • DOI

      10.1063/1.5006543

    • Related Report
      2018 Annual Research Report 2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Structure at the air/water interface in the presence of phenol: a study using heterodyne-detected vibrational sum frequency generation and molecular dynamics simulation2018

    • Author(s)
      Kusaka Ryoji、Ishiyama Tatsuya、Nihonyanagi Satoshi、Morita Akihiro、Tahara Tahei
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 20 Issue: 5 Pages: 3002-3009

    • DOI

      10.1039/c7cp05150f

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effects of third-order susceptibility in sum frequency generation spectra: a molecular dynamics study in liquid water2018

    • Author(s)
      Joutsuka Tatsuya、Hirano Tomonori、Sprik Michiel、Morita Akihiro
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 20 Issue: 5 Pages: 3040-3053

    • DOI

      10.1039/c7cp01978e

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Investigation of C-H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman, and Sum Frequency Generation Spectra of Ethanol2017

    • Author(s)
      Wang Lin、Ishiyama Tatsuya、Morita Akihiro
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 121 Issue: 36 Pages: 6701-6712

    • DOI

      10.1021/acs.jpca.7b05378

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Investigation of C-H Vibrational Spectroscopy. 1. Modeling of Methyl and Methylene Groups of Ethanol with Different Conformers2017

    • Author(s)
      Wang Lin、Ishiyama Tatsuya、Morita Akihiro
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 121 Issue: 36 Pages: 6687-6700

    • DOI

      10.1021/acs.jpca.7b05320

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [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

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Unveiling subsurface hydrogen-bond structure of hexagonal water ice2017

    • Author(s)
      Otsuki Yuji、Sugimoto Toshiki、Ishiyama Tatsuya、Morita Akihiro、Watanabe Kazuya、Matsumoto Yoshiyasu
    • Journal Title

      Physical Review B

      Volume: 96 Issue: 11 Pages: 115405-115405

    • DOI

      10.1103/physrevb.96.115405

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Computational Analysis of Vibrational Sum Frequency Generation Spectroscopy2017

    • Author(s)
      T. Ishiyama and A. Morita
    • Journal Title

      The Annual Review of Physical Chemistry

      Volume: 68 Issue: 1 Pages: 1-22

    • DOI

      10.1146/annurev-physchem-052516-044806

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Experimental and Theoretical Evidence for Bilayer-by-Bilayer Surface Melting of Crystalline Ice2017

    • Author(s)
      M. Alejandra Sanchez, Tanja Kling, Tatsuya Ishiyama, Marc-Jan van Zadel, Patrick J. Bisson, Markus Mezger, Mara Nikola Jochum, Jenee D. Cyran, Wilbert J. Smit, Huib J. Bakker, Mary Jane Shultz, Akihiro Morita, Davide Donadio, Yuki Nagata, Mischa Bonn, Ellen H. G. Backus
    • Journal Title

      Proc. Natl. Acad. Sci.

      Volume: 114 Issue: 2 Pages: 227-232

    • DOI

      10.1073/pnas.1612893114

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] 水表面の不均一化学の分子シミュレーション2017

    • Author(s)
      森田 明弘
    • Journal Title

      大気化学研究

      Volume: 36

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Free Energy Calculation2017

    • Author(s)
      Akihiro Morita
    • Journal Title

      Elsevier Reference Module in Chemistry, Molecular Sciences and Chemical Engineering

      Volume: -

    • DOI

      10.1016/b978-0-12-409547-2.12786-6

    • ISBN
      9780124095472
    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [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

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical and Experimental Examination on SFG Polarization Analysis at Acetonitrile-Water Solution Surfaces2017

    • Author(s)
      Kengo Saito, Qiling Peng, Lin Qiao, Lin Wang, Tatsuya Joutsuka, Tatsuya Ishiyama, Shen Ye, and Akihiro Morita
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 19 Issue: 13 Pages: 8941-8961

    • DOI

      10.1039/c6cp08856b

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Efficient Spectral Diffusion at the Air/Water Interface Revealed by Femtosecond Time-Resolved Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy2016

    • Author(s)
      Ken-ichi Inoue, Tatsuya Ishiyama, Satoshi Nihonyanagi, Shoichi Yamaguchi, Akihiro Morita, and Tahei Tahara
    • Journal Title

      J. Phys. Chem. Lett.

      Volume: 7 Issue: 10 Pages: 1811-1815

    • DOI

      10.1021/acs.jpclett.6b00701

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Bend Vibration of Surface Water Investigated by Heterodyne-Detected Sum Frequency Generation and Theoretical Study: Dominant Role of Quadrupole2016

    • Author(s)
      Achintya Kundu, Shogo Tanaka, Tatsuya Ishiyama, Mohammed Ahmed, Ken-ichi Inoue, Satoshi Nihonyanagi, Hiromi Sawai, Shoichi Yamaguchi, Akihiro Morita, and Tahei Tahara
    • Journal Title

      J. Phys.Chem. Lett

      Volume: 7 Issue: 13 Pages: 2597-2601

    • DOI

      10.1021/acs.jpclett.6b00657

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Computational Study of Effect of Water Finger on Ion Transport through Water-Oil Interface2016

    • Author(s)
      Nobuaki Kikkawa, Lingjian Wang, and Akihiro Morita
    • Journal Title

      J. Chem. Phys

      Volume: 145 Issue: 1

    • DOI

      10.1063/1.4954774

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Surface Structure of Organic Carbonate Liquids Investigated by Molecular Dynamics Simulation and Sum Frequency Generation Spectroscopy2016

    • Author(s)
      Lin Wang, Qiling Peng, Shen Ye, and Akihiro Morita
    • Journal Title

      J. Phys. Chem. C

      Volume: 120 Issue: 28 Pages: 15185-15197

    • DOI

      10.1021/acs.jpcc.6b03935

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [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

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Improved Theory of Difference Vibrational Spectroscopy and Application to Water2016

    • Author(s)
      Tatsuya Joutsuka and Akihiro Morita
    • Journal Title

      J. Chem. Theory Comput.

      Volume: 12 Issue: 10 Pages: 5026-5036

    • DOI

      10.1021/acs.jctc.6b00697

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Efficient Computation of Difference Vibrational Spectra in Isothermal-Isobaric Ensemble2016

    • Author(s)
      Tatsuya Joutsuka and Akihiro Morita
    • Journal Title

      J. Phys. Chem. B

      Volume: 120 Issue: 43 Pages: 11229-11238

    • DOI

      10.1021/acs.jpcb.6b07121

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Hydrogen Bonding Structure at Zwitterionic Lipid/Water Interface2016

    • Author(s)
      Tatsuya Ishiyama, Daichi Terada, and Akihiro Morita
    • Journal Title

      J. Phys. Chem. Lett.

      Volume: 7 Issue: 2 Pages: 216-220

    • DOI

      10.1021/acs.jpclett.5b02567

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Liquid/Liquid Interface Layering of 1-butanol and [bmim]PF6 Ionic Liquid: A Nonlinear Vibrational Spectroscopy and Molecular Dynamics Simulation Study2015

    • Author(s)
      Takashi Iwahashi, Tatsuya Ishiyama, Yasunari Sakai,Akihiro Morita, Doseok Kime and Yukio Ouchi
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 17 Issue: 38 Pages: 24587-24597

    • DOI

      10.1039/c5cp03307a

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [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

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Microscopic Barrier Mechanism of Ion Transport through Liquid-Liquid Interface2015

    • Author(s)
      Nobuaki Kikkawa, Lingjian Wang, and Akihiro Morita
    • Journal Title

      J. Am. Chem. Soc.

      Volume: 137 Issue: 25 Pages: 8022-8025

    • DOI

      10.1021/jacs.5b04375

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Surface Structure of Methanol/Water Solutions via Sum-Frequency Orientational Analysis and Molecular Dynamics Simulation2015

    • Author(s)
      Takashi Ishihara, Tatsuya Ishiyama, and Akihiro Morita
    • Journal Title

      J. Phys. Chem. C

      Volume: 119 Issue: 18 Pages: 9879-9889

    • DOI

      10.1021/acs.jpcc.5b01197

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] エアロゾル粒子表面と気泡壁での蒸発・凝縮2015

    • Author(s)
      石山達也,藤川重雄
    • Journal Title

      ながれ

      Volume: 34 Pages: 41-46

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Analysis of NaOH Aqueous Solution Surface and the Sum Frequency Generation Spectra: Is Surface OH- Detected by SFG Spectroscopy?2014

    • Author(s)
      Takako Imamura, Tatsuya Ishiyama, and Akihiro Morita
    • Journal Title

      J. Phys. Chem. C

      Volume: 118 Issue: 50 Pages: 29017-29027

    • DOI

      10.1021/jp502890s

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Erratum: `Theory and Efficient Computation of Differential Vibrational Spectra' [J. Chem. Phys., 140, 144109 (2014)]2014

    • Author(s)
      Suguru Sakaguchi, Tatsuya Ishiyama, and Akihiro Morita
    • Journal Title

      J. Chem. Phys.

      Volume: 141 Issue: 14 Pages: 149901-149901

    • DOI

      10.1063/1.4897417

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A Direct Evidence of Vibrationally Delocalized Response at Ice Surface2014

    • Author(s)
      Tatsuya Ishiyama and Akihiro Morita
    • Journal Title

      J. Chem. Phys.

      Volume: 141 Issue: 18

    • DOI

      10.1063/1.4895547

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Theoretical Studies of Structures and Vibrational Sum Frequency Generation Spectra at Aqueous Interfaces2014

    • 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

    • Related Report
      2014 Annual Research Report
    • 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 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

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Studies of Structures and Vibrational Sum Frequency Generation Spectra at Aqueous Interfaces2014

    • 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

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 4. 電極界面におけるイオンの水和殻崩壊過程の時間分解赤外分光観察2014

    • Author(s)
      山方啓, 大澤雅俊, 森田明弘
    • Journal Title

      Electrochemistry

      Volume: 82 Issue: 9 Pages: 771-776

    • DOI

      10.5796/electrochemistry.82.771

    • NAID

      130004688662

    • ISSN
      1344-3542, 2186-2451
    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Computational Molecular Science of Liquid Interfaces2014

    • Author(s)
      森田 明弘
    • Journal Title

      Molecular Science

      Volume: 8 Issue: 1 Pages: A0070

    • DOI

      10.3175/molsci.8.A0070

    • NAID

      130004688038

    • ISSN
      1881-8404
    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 蒸発・凝縮への分子動力学の適応(平面状界面):分子気体力学境界条件2014

    • Author(s)
      石山達也,藤川重雄
    • Journal Title

      ながれ

      Volume: 33 Pages: 299-306

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Presentation] Heterogeneity at Amorphous Silica/Water Interface: Molecular Dynamics Simulations of Sum Frequency Generation Spectroscopy2019

    • Author(s)
      T. Joutsuka and A. Morita
    • Organizer
      日本化学会第99春季年会
    • Related Report
      2018 Annual Research Report
  • [Presentation] HD-VSFG分光法による空気/陽・陰イオン性混合界面活性剤水溶液界面の水分子の配向の研究2019

    • Author(s)
      佐々木 伸一、奥野 将成、石山 達也、森田 明弘、石橋 孝章
    • Organizer
      第4回TIA光・量子計測シンポジウム
    • Related Report
      2018 Annual Research Report
  • [Presentation] Orientations of Water Molecules and Their Alkyl Chain Length Dependence at Air/Catanionic Surfactant Solution Interfaces using HD-VSFG Spectroscopy2019

    • Author(s)
      S. Sasaki, M. Okuno, T. Ishiyama, A. Morita, T. Ishibashi
    • Organizer
      MANA International SYmposium 2019
    • Related Report
      2018 Annual Research Report
  • [Presentation] Mechanism of Ion Transport through Water-Oil Interface2019

    • Author(s)
      森田 明弘
    • Organizer
      分子研研究会"Water at Interfaces
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 液液界面における電子移動反応機構の多次元自由エネルギー計算2018

    • Author(s)
      平野 智倫、森田 明弘
    • Organizer
      第32回分子シミュレーション討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] アルコール単分子膜/水溶液界面での酸解離に関する分子動力学シミュレーション2018

    • Author(s)
      吉田 俊将、城塚 達也、森田 明弘、石山 達也
    • Organizer
      第32回分子シミュレーション討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] アクリレートポリマー/水界面における分子構造と振動和周波スペクトルの分子動力学シミュレーション2018

    • Author(s)
      岸中 翔、森田 明弘、石山 達也
    • Organizer
      第32回分子シミュレーション討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Detecting degree of structural order of Langmuir monolayers through molecular simulation analysis of sum frequency generation spectroscopy2018

    • Author(s)
      王 琳、森田 明弘
    • Organizer
      第32回分子シミュレーション討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Microscopic Structure and Dynamics at Liquid-Liquid Interfaces2018

    • Author(s)
      A. Morita
    • Organizer
      Melbourne-Tohoku Workshop: combining Materials Science and Chemistry
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Molecular Dynamics Simulations of Amorphous Silica/Water Interfaces2018

    • Author(s)
      T. Joutsuka, K. Obata and A. Morita
    • Organizer
      EMLG/JMLG Meeting 2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theory of χ(3) Effect in Sum Frequency Generation Spectroscopy2018

    • Author(s)
      A. Morita
    • Organizer
      8th SFG Symposium
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 液体界面の計算分子科学と分光計測2018

    • Author(s)
      森田 明弘
    • Organizer
      第22回分子シミュレーション夏の学校
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 液液界面でのイオン輸送におけるイオンペア形成効果の微視的解明2018

    • Author(s)
      田原 寛文、Wang Lingjian、平野 智倫、小泉 愛、森田 明弘
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] アモルファスシリカ・水界面の分子動力学シミュレーション2018

    • Author(s)
      城塚 達也、小幡 恭子、森田 明弘
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 溶液系の気液界面におけるグランドカノニカル分子動力学法の開発2018

    • Author(s)
      内藤 暢也、田原 寛文、森田 明弘
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [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
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 分子動力学シミュレーションによるアクリレートポリマー/水界面の分子構造の解明2018

    • Author(s)
      岸中 翔、森田 明弘、石山 達也
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Identification of ordered and disordered Langmuir films through computational sum frequency generation spectroscopy2018

    • Author(s)
      王 琳、森田 明弘
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 油水界面における塩基触媒反応の理論研究2018

    • Author(s)
      小泉 愛、田原 寛文、平野 智倫、Wang Lingjian、森田 明弘
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 油水界面における電子移動反応機構の多次元自由エネルギー計算による理論的解析2018

    • Author(s)
      平野 智倫、Lingjian Wang 、田原 寛文、小泉 愛、森田 明弘
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 拡張型QM/MM法の方法論開発とその性能評価2018

    • Author(s)
      髙橋 英明、森田 明弘
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 和周波発生分光におけるバルク四重極効果の検討2018

    • Author(s)
      森 渉、近藤 正人、奥野 将成、王 琳、石橋 孝章、森田 明弘
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 分子動力学シミュレーションによるアルコール単分子膜/水溶液界面での酸解離定数の決定2018

    • Author(s)
      吉田 俊将、森田 明弘、石山 達也
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 自由エネルギー計算による親水性イオンの界面間輸送プロセスにおける水和効果の究明2018

    • Author(s)
      Lingjian Wang、吉川 信明、森田 明弘
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Theoretical Analysis on Mechanism of Electron Transfer at Oil/Water Interfaces by Multidimensional Free Energy Calculations2018

    • Author(s)
      NT KHirano, L.-J. Wang, H. Tahara, A. Koizumi, and A. Morita
    • Organizer
      Tohoku University's Chemistry Summer School 2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] コンピュータシミュレーションと理論化学2018

    • Author(s)
      森田 明弘
    • Organizer
      第12回分子シミュレーションスクール―基礎から応用まで―
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] Recent Topics on Theoretical Analysis of Sum Frequency Generation Spectroscopy2018

    • Author(s)
      A. Morita
    • Organizer
      Gordon Research Conference on Vibrational Spectroscopy
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Analysis of Structure and Dynamics at Liquid-Liquid Interfaces2018

    • Author(s)
      A. Morita
    • Organizer
      Telluride Science Research Conference on "Hydrophobicity: From Theory, to Simulation, to Experiment"
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Analysis of SFG Spectra of Liquid Interfaces2018

    • Author(s)
      A. Morita
    • Organizer
      Telluride Science Research Conference on "Nonlinear Optics at Interfaces"
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 拡張型QM/MM法の方法論開発とその応用2018

    • Author(s)
      高橋 英明、神戸 宏之、森田 明弘
    • Organizer
      第21回理論化学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 実験と理論計算による溶液界面の分子科学の進展2018

    • Author(s)
      森田 明弘
    • Organizer
      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」
    • Related Report
      2018 Annual Research Report
  • [Presentation] Ion Effects on Third-Order Susceptibility in Sum Frequency Generation Spectroscopy of Aqueous Salt Solutions2018

    • Author(s)
      城塚 達也、森田 明弘
    • Organizer
      日本化学会第98春季年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Structural Transition and Acceleration of H-D Exchange Reaction at Topmost Surface of Hexagonal Ice2018

    • Author(s)
      杉本 敏樹、大槻 友志、加藤 史明、石山 達也、森田 明弘、渡邊 一也、松本 吉泰
    • Organizer
      日本化学会第98春季年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 分子シミュレーションによる気液界面の構造と反応の研究2018

    • Author(s)
      森田 明弘
    • Organizer
      「自然科学における階層と全体」シンポジウム
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] Unified assignment method of alkyl C-H vibrational spectra: molecular dynamics study of ethanol2017

    • Author(s)
      Lin Wang, Tatsuya Ishiyama and Akihiro Morita
    • Organizer
      第31回分子シミュレーション討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 固液界面におけるイオン移動と振動差スペクトルの分子動力学シミュレーション2017

    • Author(s)
      城塚 達也、高瀬 航輝、森田 明弘
    • Organizer
      第31回分子シミュレーション討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] アルコール単分子膜/水溶液界面でのイオン分布2017

    • Author(s)
      吉田 俊将、森田 明弘、石山 達也
    • Organizer
      第31回分子シミュレーション討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] アクリレートポリマー/水界面における水の水素結合構造2017

    • Author(s)
      岸中 翔、八十島 亘宏、森田 明弘、石山 達也
    • Organizer
      第31回分子シミュレーション討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 氷表面における環構造の温度依存性2017

    • Author(s)
      石山 達也、森田 明弘
    • Organizer
      第31回分子シミュレーション討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Structure and Reactivity at Aqueous Interfaces2017

    • Author(s)
      Akihiro Morita
    • Organizer
      3rd International Workshop on Heterogeneous Kinetics
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [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
    • Related Report
      2017 Annual Research Report
  • [Presentation] Unified Assignment of Alkyl C-H Vibrational Spectra of Ethanol by Molecular Dynamics Simulation2017

    • Author(s)
      王 琳、石山 達也、森田 明弘
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 和周波発生分光法における三次感受率の効果: 水の分子動力学シミュレーションによる研究2017

    • Author(s)
      城塚 達也、平野 智倫、Michiel Sprik、森田 明弘
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 液液界面で起こるイオン輸送過程の水和状態に関する研究2017

    • Author(s)
      Lingjian Wang、吉川 信明、森田 明弘
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 液液界面における Facilitated Ion Transfer の微視的機構2017

    • Author(s)
      田原 寛文、森田 明弘
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 分子動力学シミュレーションによる油水界面での電子移動機構の研究2017

    • Author(s)
      平野 智倫、杉林 敏大、田原 寛文、森田 明弘
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 氷表面の分子動力学シミュレーション:フリーOH振動の和周波発生スペクトル強度と表面環構造との関係について2017

    • Author(s)
      石山 達也、大槻 友志、杉本 敏樹、森田 明弘、渡邉 一也、松本 吉泰
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] アクリレート系高分子と水界面の分子動力学シミュレーション2017

    • Author(s)
      岸中 翔、八十島 亘弘、森田 明弘、石山 達也
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Distribution of hydrated ion clusters near liquid-liquid interface2017

    • Author(s)
      Lingjian Wang, Nobuaki Kikkawa, and Akihiro Morita
    • Organizer
      Tohoku University's Chemistry Summer School 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Recent Topics in Theoretical Analysis of Sum Frequency Generation Spectroscopy2017

    • Author(s)
      Akihiro Morita
    • Organizer
      Telluride Science Research Conference in China (TSRC2) on Nonlinear Optics at Interface
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [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
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theory of structure and functions of liquid and polymer interfaces2017

    • Author(s)
      Akihiro Morita
    • Organizer
      KAKENHI International Symposium on "Studying the Function of Soft Molecular Systems"
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Effect of Third-Order Susceptibility in Sum Frequency Generation Spectroscopy: Molecular Dynamics Study in Liquid Water2017

    • Author(s)
      Tatsuya Joutsuka, Tomonori Hirano, Michiel Sprik, Akihiro Morita
    • Organizer
      KAKENHI International Symposium on "Studying the Function of Soft Molecular Systems"
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theory and Efficient Computation of Difference Vibrational Spectroscopy2017

    • Author(s)
      Akihiro Morita
    • Organizer
      9th International Conference on Advanced Vibrational Spectroscopy (ICAVS2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 和周波発生分光法における三次の感受率の効果:水の分子動力学シミュレーションによる研究2017

    • Author(s)
      城塚 達也、平野 智倫、Michiel Sprik、森田 明弘
    • Organizer
      第20回理論化学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Molecular Theory of Ion Transport at Oil-Water Interfaces2017

    • Author(s)
      Akihiro Morita
    • Organizer
      13th International Conference of Computational Methods in Sciences and Engineering (ICCMSE2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 液体界面の分子科学2017

    • Author(s)
      森田 明弘
    • Organizer
      お茶の水女子大学セミナー
    • Place of Presentation
      お茶の水女子大学 (東京都文京区)
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 液体界面の分子科学2017

    • Author(s)
      森田 明弘
    • Organizer
      日本物理学会第72回年次大会
    • Place of Presentation
      大阪大学 豊中キャンパス (大阪府豊中市)
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 溶液界面のプローブ手法と分子シミュレーション2016

    • Author(s)
      森田 明弘
    • Organizer
      第28回液体の化学夏の学校
    • Place of Presentation
      大学セミナーハウス (東京都八王子市)
    • Year and Date
      2016-08-29
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 加藤先生から学んだ理論化学とその発展2016

    • Author(s)
      森田 明弘
    • Organizer
      第5回研究会「化学反応のポテンシャル曲面とダイナミックス」
    • Place of Presentation
      京都大学理学研究科セミナーハウス (京都府京都市)
    • Year and Date
      2016-03-28
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] Microscopic Structure and Uptake Kinetics at Aqueous Solution Surfaces2016

    • Author(s)
      Akihiro. Morita and Tatsuya Ishiyama
    • Organizer
      251st ACS National Meeting, Symposium on "Physical Chemistry of Complex Environmental Interfaces,"
    • Place of Presentation
      San Diego, CA, USA
    • Year and Date
      2016-03-13
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Rh(111)上の常誘電氷表面の和周波発生振動分光2016

    • Author(s)
      大槻 友志、杉本 敏樹、石山 達也、森田 明弘、渡邊 一也、松本 吉泰
    • Organizer
      第14回京都大学低温物質科学研究センター講演会・研究交流会
    • Place of Presentation
      京都大学百周年時計台記念館 国際交流ホールII、III (京都府京都市)
    • Year and Date
      2016-02-19
    • Related Report
      2015 Annual Research Report
  • [Presentation] Recent Development of Computational Analysis on Vibrational Sum Frequency Generation Spectroscopy2016

    • Author(s)
      Akihiro Morita
    • Organizer
      CECAM Workshop "Liquid/Solid Interfaces: Structure and dynamics from spectroscopy and simulations - 3rd Edition"
    • Place of Presentation
      Lausanne, Switzerland
    • Year and Date
      2016-01-25
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 理論と実験の協力による溶液界面化学の研究2016

    • Author(s)
      森田 明弘
    • Organizer
      名古屋大学セミナー
    • Place of Presentation
      名古屋大学 (愛知県名古屋市)
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 空気/水界面における二次元和周波スペクトルの分子動力学計算2016

    • Author(s)
      石山 達也,森田 明弘
    • Organizer
      第19回理論化学討論会
    • Place of Presentation
      早稲田大学 西早稲田キャンパス (東京都新宿区)
    • Related Report
      2016 Annual Research Report
  • [Presentation] MD計算とSFG分光による有機カーボネート表面構造の研究2016

    • Author(s)
      王 琳、彭 奇齢、叶 深、森田 明弘
    • Organizer
      第19回理論化学討論会
    • Place of Presentation
      早稲田大学 西早稲田キャンパス (東京都新宿区)
    • Related Report
      2016 Annual Research Report
  • [Presentation] 分子動力学シミュレーションによる双性イオンリン脂質膜近傍における水の水素結合構造と振動分光解析2016

    • Author(s)
      寺田 大地、石山 達也、森田 明弘
    • Organizer
      第65回高分子学会年次大会
    • Place of Presentation
      神戸国際会議場 (兵庫県神戸市)
    • Related Report
      2016 Annual Research Report
  • [Presentation] Heterodyne-detected sum frequency generation spectroscopy of ice surface2016

    • Author(s)
      Y. Otsuki, T. Sugimoto, T. Ishiyama, A. Morita, K. Watanabe, and Y. Matsumoto
    • Organizer
      第7回SFG研究会「和周波分光の進展」
    • Place of Presentation
      東京工業大学大岡山キャンパス (東京都目黒区)
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Computational SFG analysis of organic molecules2016

    • Author(s)
      L. Wang and A. Morita
    • Organizer
      第7回SFG研究会「和周波分光の進展」
    • Place of Presentation
      東京工業大学大岡山キャンパス (東京都目黒区)
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Analysis of SFG Spectroscopy --- Recent Topics2016

    • Author(s)
      A. Morita
    • Organizer
      Telluride Science Research Conference on Nonlinear Optics at Interfaces
    • Place of Presentation
      Telluride, CO, USA
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 液体界面を見る分子科学の進歩2016

    • Author(s)
      森田 明弘
    • Organizer
      第3回森野ディスカッション
    • Place of Presentation
      東京大学理学部・本郷キャンパス・小柴ホール (東京都文京区)
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 赤外-可視和周波発生振動分光法と分子動力学計算を用いたイオン液体/アルコール界面構造の研究2016

    • Author(s)
      岩橋 崇、石山 達也、森田 明弘、Kim Doseok、大内 幸雄
    • 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)
    • Related Report
      2016 Annual Research Report
  • [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)
    • Related Report
      2016 Annual Research Report
  • [Presentation] 和周波発生振動分光による結晶氷表面の水素結合構造の解明2016

    • Author(s)
      杉本 敏樹、大槻 友志、石山 達也、森田 明弘、渡邊 一也、松本 吉泰
    • 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)
    • Related Report
      2016 Annual Research Report
  • [Presentation] 異なる双性イオン膜/水界面における水の水素結合構造比較2016

    • Author(s)
      寺田 大地、石山 達也、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)
    • Related Report
      2016 Annual Research Report
  • [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)
    • Related Report
      2016 Annual Research Report
  • [Presentation] 油水界面における電子移動反応の分子シミュレーションによる探求2016

    • Author(s)
      杉林 敏大、L.-J. Wang、吉川 信明、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)
    • Related Report
      2016 Annual Research Report
  • [Presentation] 水/アセトニトリル溶液の界面配向構造解析に関する理論的および実験的研究2016

    • Author(s)
      齋藤 健吾、王 琳、城塚 達也、石山 達也、彭 奇齢、叶 深、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)
    • Related Report
      2016 Annual Research Report
  • [Presentation] 温度・圧力制御下での振動差スペクトルの効率的な計算アルゴリズム2016

    • Author(s)
      城塚 達也、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)
    • Related Report
      2016 Annual Research Report
  • [Presentation] 液液界面のイオン輸送における水和と蒸発の効果2016

    • Author(s)
      L.-J. Wang、吉川 信明、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)
    • Related Report
      2016 Annual Research Report
  • [Presentation] Efficient Computational Algorithm of Vibrational Difference Spectra under Control of Temperature and Pressure2016

    • Author(s)
      T. Joutsuka and A. Morita
    • Organizer
      International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016)
    • Place of Presentation
      Nagoya, Japan
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular Dynamics Simulation of Time-Resolved Vibrational Spectroscopy at Air/Water Interface2016

    • Author(s)
      T. Ishiyama and A. Morita
    • Organizer
      4th International Conference on Molecular Simulation (ICMS2016)
    • Place of Presentation
      Shanghai, China
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Comparison of Hydrogen Bonding Structure of Water near Lipid and Surfactant Monolayer Interfaces by Molecular Dynamics Simulation2016

    • Author(s)
      D. Terada, T. Ishiyama, and A. Morita
    • Organizer
      4th International Conference on Molecular Simulation (ICMS2016)
    • Place of Presentation
      Shanghai, China
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Microscopic Structure of Organic Electrolyte Interface by Molecular Dynamics and Sum Frequency Generation Spectroscopy2016

    • Author(s)
      L. Wang and A. Morita
    • Organizer
      4th International Conference on Molecular Simulation (ICMS2016)
    • Place of Presentation
      Shanghai, China
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Ion Transport Mechanism at Liquid-Liquid Interface2016

    • Author(s)
      N. Kikkawa, L.-J. Wang, and A. Morita
    • Organizer
      4th International Conference on Molecular Simulation (ICMS2016)
    • Place of Presentation
      Shanghai, China
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Computational Analysis of Sum Frequency Generation Spectroscopy2016

    • Author(s)
      A. Morita
    • Organizer
      invited lecture at Fudan University
    • Place of Presentation
      Shanghai, China
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Microscopic Structure and Uptake Kinetics at Aqueous Surfaces2016

    • Author(s)
      A. Morita
    • Organizer
      2nd International Workshop on Heterogeneous Kinetics Related to Atmospheric Aerosols
    • Place of Presentation
      Tsukuba, Japan
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 分子動力学シミュレーションによる温度・圧力制御下での振動差スペクトルの効率的な計算手法と水への応用2016

    • Author(s)
      城塚 達也、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)
    • Related Report
      2016 Annual Research Report
  • [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)
    • Related Report
      2016 Annual Research Report
  • [Presentation] Computational SFG analysis of organic liquid surfaces2015

    • Author(s)
      Akihiro Morita, Lin Wang, and Tatsuya Ishiyama
    • Organizer
      Pacifichem 2015, Symposium on "Recent Experimental and Theoretical Advances in Studies of Liquid Interfaces"
    • Place of Presentation
      Honolulu, HI, USA
    • Year and Date
      2015-12-19
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Two-Dimensional Sum Frequency Generation Spectra at Vapor/Water Interface: Molecular Dynamics Simulation Study2015

    • Author(s)
      Tatsuya Ishiyama, Akihiro Morita, and Tahei.Tahara
    • Organizer
      Pacifichem 2015, Symposium on "Recent Experimental and Theoretical Advances in Studies of Liquid Interfaces"
    • Place of Presentation
      Honolulu, HI, USA
    • Year and Date
      2015-12-19
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Vibrational Spectroscopic Study of Lipid/Water Interface by Molecular Dynamics Simulation2015

    • Author(s)
      Tatsuya Ishiyama, Daichi Terada, and Akihiro Morita
    • Organizer
      Pacifichem 2015, Symposium on "Recent Experimental and Theoretical Advances in Studies of Liquid Interfaces"
    • Place of Presentation
      Honolulu, HI, USA
    • Year and Date
      2015-12-19
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Role of Water Fingering in Ion Transport through Oil-Water Interface2015

    • Author(s)
      Nobuaki Kikkawa, Lingjian Wang, and Akihiro Morita
    • Organizer
      Pacifichem 2015, Symposium on "Recent Experimental and Theoretical Advances in Studies of Liquid Interfaces"
    • Place of Presentation
      Honolulu, HI, USA
    • Year and Date
      2015-12-19
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 分子動力学シミュレーションによる空気/水界面の二次元和周波スペクトル計算2015

    • Author(s)
      石山 達也、森田 明弘
    • Organizer
      第29回分子シミュレーション討論会
    • Place of Presentation
      朱鷺メッセ新潟コンベンションセンター (新潟県新潟市)
    • Year and Date
      2015-12-01
    • Related Report
      2015 Annual Research Report
  • [Presentation] Microscopic Structure of Organic Electrolyte Interface by Molecular Dynamics and Sum Frequency Generation Spectroscopy2015

    • Author(s)
      Lin Wang, Qiling Peng, Shen Ye, and Akihiro Morita
    • Organizer
      第29回分子シミュレーション討論会
    • Place of Presentation
      朱鷺メッセ新潟コンベンションセンター (新潟県新潟市)
    • Year and Date
      2015-12-01
    • Related Report
      2015 Annual Research Report
  • [Presentation] 界面構造の座標化による油水界面のイオン輸送の解析、及び、拡張系の方法を用いた電位差一定のアンサンブルの実現2015

    • Author(s)
      吉川 信明、Lingjian Wang、森田 明弘
    • Organizer
      第29回分子シミュレーション討論会
    • Place of Presentation
      朱鷺メッセ新潟コンベンションセンター (新潟県新潟市)
    • Year and Date
      2015-12-01
    • Related Report
      2015 Annual Research Report
  • [Presentation] 分子動力学(MD)シミュレーションによる生体膜/水界面の振動スペクトルと水素結合構造2015

    • Author(s)
      寺田大地、石山達也、森田明弘
    • Organizer
      第29回分子シミュレーション討論会
    • Place of Presentation
      朱鷺メッセ新潟コンベンションセンター (新潟県新潟市)
    • Year and Date
      2015-12-01
    • Related Report
      2015 Annual Research Report
  • [Presentation] 分子動力学シミュレーションによる生体膜/水界面の構造と振動スペクトル解析2015

    • Author(s)
      寺田 大地、石山 達也、森田 明弘
    • Organizer
      平成27年度日本化学会近畿支部北陸地区講演会
    • Place of Presentation
      金沢大学角間キャンパス (石川県金沢市)
    • Year and Date
      2015-11-27
    • Related Report
      2015 Annual Research Report
  • [Presentation] 界面構造の座標化による油水界面のイオン輸送の解析2015

    • Author(s)
      吉川 信明、Lingjian Wang、森田 明弘
    • Organizer
      第61回ポーラログラフィーおよび電気分析化学討論会
    • Place of Presentation
      イーグレひめじ (兵庫県姫路市)
    • Year and Date
      2015-11-24
    • Related Report
      2015 Annual Research Report
  • [Presentation] 界面構造の座標化による油水界面のイオン輸送の解析2015

    • Author(s)
      吉川 信明、Lingjian Wang、森田 明弘
    • Organizer
      第38回溶液化学シンポジウム
    • Place of Presentation
      高知市文化プラザかるぽーと (高知県高知市)
    • Year and Date
      2015-10-22
    • Related Report
      2015 Annual Research Report
  • [Presentation] Microscopic Barrier Mechanism of Ion Transport through Liquid-Liquid Interface2015

    • Author(s)
      Akihiro Morita
    • Organizer
      5th Campus Asia Symposium
    • Place of Presentation
      Shanghai, China
    • Year and Date
      2015-10-05
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 界面構造の座標化による油水界面のイオン輸送の解析2015

    • Author(s)
      吉川 信明、Lingjian Wang、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
      2015-09-19
    • Related Report
      2015 Annual Research Report
  • [Presentation] Collaborative molecular dynamics and SFG study on the interface of organic carbonate liquids2015

    • Author(s)
      Lin Wang, Qiling Peng, Shen Ye, Akihiro Morita
    • 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
    • Related Report
      2015 Annual Research Report
  • [Presentation] 分子動力学シミュレーションによる生体膜/水界面の構造と振動スペクトル解析2015

    • Author(s)
      寺田 大地、石山 達也、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
    • Related Report
      2015 Annual Research Report
  • [Presentation] 水/アセトニトリル溶液の界面配向構造と非線形分極の理論研究2015

    • Author(s)
      齋藤 健吾、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
    • Related Report
      2015 Annual Research Report
  • [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
    • Related Report
      2015 Annual Research Report
  • [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
    • Related Report
      2015 Annual Research Report
  • [Presentation] 液液界面付近の水和イオンクラスター分布2015

    • Author(s)
      Lingjian Wang、吉川 信明、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
      2015-09-17
    • Related Report
      2015 Annual Research Report
  • [Presentation] 水表面における構造と変角振動スペクトルの分子動力学研究2015

    • Author(s)
      田中 翔悟、石山 達也、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
      2015-09-17
    • Related Report
      2015 Annual Research Report
  • [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
    • Related Report
      2015 Annual Research Report
  • [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
    • Related Report
      2015 Annual Research Report
  • [Presentation] 液体界面の計算分子科学2015

    • Author(s)
      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
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 溶液中の振動差スペクトルの効率的な計算方法2015

    • Author(s)
      城塚 達也、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
    • Related Report
      2015 Annual Research Report
  • [Presentation] Study of Ion Transport through Liquid Interfaces by using Molecular Dynamics Simulation2015

    • Author(s)
      Nobuaki Kikkawa, Lingjian Wang, and Akihiro Morita
    • Organizer
      Tohoku University's Chemistry Summer School 2015
    • Place of Presentation
      Sendai, Japan
    • Year and Date
      2015-08-27
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Distribution of Hydrated Ion Clusters Transported through Water-Oil Interface2015

    • Author(s)
      Lingjian Wang, Nobuaki Kikkawa, and Akihiro Morita
    • Organizer
      Tohoku University's Chemistry Summer School 2015
    • Place of Presentation
      Sendai, Japan
    • Year and Date
      2015-08-27
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [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
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular Dynamics Study of Heterogeneous Kinetics and Reactions2015

    • Author(s)
      Akihiro Morita
    • Organizer
      International Workshop on Heterogeneous Kinetics Related to Atmospheric Aerosols
    • Place of Presentation
      Beijing, China
    • Year and Date
      2015-08-10
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Recent Computational Studies on Surface Vibrations and Sum Frequency Generation Spectroscopy2015

    • Author(s)
      Akihiro Morita
    • Organizer
      Telluride Science Research Conference on Vibrational Dynamics
    • Place of Presentation
      Telluride, CO, USA
    • Year and Date
      2015-07-29
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Molecular dynamics simulation study of two-dimensional heterodyne detected sum frequency generation spectra at vapor/water interface2015

    • Author(s)
      Tatsuya Ishiyama, Tahei Tahara, and Akihiro Morita
    • Organizer
      International Symposium on Soft Molecular Systems
    • Place of Presentation
      Tokyo, Japan
    • Year and Date
      2015-07-11
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [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
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theory and efficient computation of vibrational difference spectra in water2015

    • Author(s)
      Tatsuya Joutsuka and Akihiro Morita
    • Organizer
      International Symposium on Soft Molecular Systems
    • Place of Presentation
      Tokyo, Japan
    • Year and Date
      2015-07-11
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical analysis on structure and function of solution and polymer interfaces2015

    • Author(s)
      Akihiro Morita
    • Organizer
      International Symposium on Soft Molecular Systems
    • Place of Presentation
      Tokyo, Japan
    • Year and Date
      2015-07-09
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical Analysis of Sum Frequency Spectra and Microscopic Ion Transport at Liquid-Liquid Interfaces2015

    • Author(s)
      Akihiro Morita
    • Organizer
      48th Heyrovsky Discussion on "Progress in Electrochemistry at Liquid-Liquid Interfaces and Liquid Membranes"
    • Place of Presentation
      Trest, Czech Republic
    • Year and Date
      2015-06-18
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Computational Analysis of Surface Nonlinear Spectroscopy2015

    • Author(s)
      Akihiro Morita
    • Organizer
      4th Annual World Congress of Advanced Materials-2015 (WCAM-2015)
    • Place of Presentation
      Chongqing, China
    • Year and Date
      2015-05-28
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Analysis of Multi-scale Mass Transfer Kinetics in Droplet Flows2015

    • Author(s)
      Akihiro Morita
    • Organizer
      EMN Droplets Meeting 2015
    • Place of Presentation
      Phuket, Thailand
    • Year and Date
      2015-05-10
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Recent Computational Studies on Surface Vibrations and Sum Frequency Generation Spectroscopy2015

    • Author(s)
      Akihiro Morita
    • Organizer
      Carnegie Mellon University
    • Place of Presentation
      Pittsburgh, PA, USA
    • Year and Date
      2015-03-27
    • Related Report
      2014 Annual Research Report
  • [Presentation] Theoretical Analysis on the Methods to Derive Surface Molecular Orientation by Sum Frequency Generation Spectroscopy,2015

    • Author(s)
      Akihiro Morita, Takashi. Ishihara, Kengo Saito, Tatsuya Ishiyama, Lin Wang
    • Organizer
      249th ACS National Meeting
    • Place of Presentation
      Denver, CO, USA
    • Year and Date
      2015-03-25
    • Related Report
      2014 Annual Research Report
  • [Presentation] Theory and efficient computation of vibrational difference spectra2015

    • Author(s)
      Tatsuya Joutsuka, Akihiro Morita
    • Organizer
      249th ACS National Meeting
    • Place of Presentation
      Denver, CO, USA
    • Year and Date
      2015-03-25
    • Related Report
      2014 Annual Research Report
  • [Presentation] Molecular Dynamics Simulation of Ion transports through Liquid-Liquid Interface2015

    • Author(s)
      Nobuaki Kikkawa, Lingjan Wang, Akihiro Morita
    • Organizer
      249th ACS National Meeting
    • Place of Presentation
      Denver, CO, USA
    • Year and Date
      2015-03-25
    • Related Report
      2014 Annual Research Report
  • [Presentation] 界面和周波発生分光の理論と分子シミュレーション2015

    • Author(s)
      森田 明弘
    • Organizer
      日本分光学会・界面部会シンポジウム
    • Place of Presentation
      東北大学・青葉山キャンパス(宮城県・仙台市)
    • Year and Date
      2015-03-06
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 和周波分光解析プログラムCalnosの開発・高速化と水/メタノール混合溶液の気液界面への応用2015

    • Author(s)
      石原 崇志、石山 達也、森田 明弘
    • Organizer
      第8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(宮城県・仙台市)
    • Year and Date
      2015-02-20
    • Related Report
      2014 Annual Research Report
  • [Presentation] 溶液界面の分子シミュレーション研究2015

    • 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2015「様々な対象に応用される計算分子科学」
    • Place of Presentation
      自然科学研究機構 岡崎コンファレンスセンター(愛知県・岡崎市)
    • Year and Date
      2015-01-30
    • Related Report
      2014 Annual Research Report
  • [Presentation] 界面SFG分光の理論計算2015

    • Author(s)
      森田 明弘
    • Organizer
      東京工業大学 資源化学研究所講演会
    • Place of Presentation
      東京工業大学 資源化学研究所(神奈川県・横浜)
    • Year and Date
      2015-01-19
    • Related Report
      2014 Annual Research Report
  • [Presentation] 不均一反応での理論化学の役割2015

    • Author(s)
      森田 明弘
    • Organizer
      名大太陽研ワークショップ「日本における地球大気化学の将来検討会~不均一反応研究の現状と今後~」
    • Place of Presentation
      ホテルKKR(静岡県・熱海市)
    • Year and Date
      2015-01-17
    • Related Report
      2014 Annual Research Report
  • [Presentation] 溶液・高分子系界面の構造および機能の理論解析2014

    • Author(s)
      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
    • Related Report
      2014 Annual Research Report
    • Invited
  • [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
      2014-11-18
    • Related Report
      2014 Annual Research Report
  • [Presentation] 振動差スペクトルの理論と効率的な計算方法2014

    • Author(s)
      城塚 達也、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
      2014-11-18
    • Related Report
      2014 Annual Research Report
  • [Presentation] 分子シミュレーションによる液体界面のイオン輸送の解析2014

    • Author(s)
      吉川 信明、王 聴鏡、森田 明弘
    • Organizer
      第60回ポーラログラフィーおよび電気分析化学討論会
    • Place of Presentation
      京都工芸繊維大学 60周年記念館(京都市・左京区)
    • Year and Date
      2014-11-16
    • Related Report
      2014 Annual Research Report
  • [Presentation] 振動差スペクトルの理論と効率的な計算方法2014

    • Author(s)
      城塚 達也、坂口 俊、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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [Presentation] 水表面の構造と変角振動スペクトルの分子動力学研究2014

    • Author(s)
      田中 翔悟、石山 達也、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
    • Related Report
      2014 Annual Research Report
  • [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の界面解析への応用2014

    • Author(s)
      石原 崇志、石山 達也、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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [Presentation] 二次元自由エネルギー曲面を用いた液液界面におけるイオン輸送の解析2014

    • Author(s)
      吉川 信明、王 聴鏡、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
    • Related Report
      2014 Annual Research Report
  • [Presentation] Understanding propylene carbonate (PC) interface structure and vibrational spectroscopy using molecule dynamics simulation2014

    • Author(s)
      Lin Wang, Akihiro Morita
    • 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
    • Related Report
      2014 Annual Research Report
  • [Presentation] Catalytic Effect of Trace Water on Ion Transport through Liquid-Liquid Interface2014

    • Author(s)
      Lingjian Wang, Nobuaki Kikkawa, Akihiro Morita
    • 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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [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2014

    • Author(s)
      森田 明弘
    • Organizer
      ESICB電子論検討会
    • Place of Presentation
      京都大学工学研究科イノベーションプラザ(京都市・西京区)
    • Year and Date
      2014-11-05
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Molecular Dynamics Simulation of Sum Frequency Generation Spectra at Water and Aqueous Surfaces2014

    • Author(s)
      Tatsuya Ishiyama, Akihiro Morita
    • Organizer
      第28回分子シミュレーション討論会
    • Place of Presentation
      Mita Campus, Keio University (Tokyo, Japan)
    • Year and Date
      2014-10-10
    • Related Report
      2014 Annual Research Report
  • [Presentation] Theory and Computational Analysis of Surface Nonlinear Spectroscopy2014

    • Author(s)
      Akihiro Morita
    • Organizer
      10th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014)
    • Place of Presentation
      Santiago, Chile
    • Year and Date
      2014-10-09
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Study of Ion Transport through Liquid Interface by using Molecular Dynamics Simulation2014

    • Author(s)
      Nobuaki Kikkawa, Akihiro Morita
    • Organizer
      Tohoku University's Chemistry Summer School 2014
    • Place of Presentation
      Aobayama Campus Tohoku Universities,(Sendai, Japan)
    • Year and Date
      2014-09-25
    • Related Report
      2014 Annual Research Report
  • [Presentation] Catalytic Effect of Trace Water on Ion Transport through Liquid-Liquid Interface -- Water Finger Formation and Hydration2014

    • Author(s)
      Lingjian Wang, Nobuaki Kikkawa, Akihiro Morita
    • Organizer
      Tohoku University's Chemistry Summer School 2014
    • Place of Presentation
      Aobayama Campus Tohoku Universities,(Sendai, Japan)
    • Year and Date
      2014-09-25
    • Related Report
      2014 Annual Research Report
  • [Presentation] 二次元自由エネルギー曲面を用いた液体界面におけるイオン輸送の解析2014

    • Author(s)
      吉川 信明、王 聴鏡、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
    • Related Report
      2014 Annual Research Report
  • [Presentation] 液液界面のイオン輸送における微量水の触媒効果2014

    • Author(s)
      王 聴鏡、吉川 信明、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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [Presentation] 和周波分光解析プログラムCalnosを用いた水/メタノール混合溶液の界面解析2014

    • Author(s)
      石原 崇志、石山 達也、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
    • Related Report
      2014 Annual Research Report
  • [Presentation] 水表面の構造と変角振動スペクトルの分子動力学研究2014

    • Author(s)
      田中 翔悟、石山 達也、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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [Presentation] Molecular dynamics analysis of organic solvent interface and nonlinear spectroscopy in relation to batteries2014

    • Author(s)
      Lin Wang, Qiling Peng, Shen Ye, Akihiro Morita
    • 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
    • Related Report
      2014 Annual Research Report
  • [Presentation] 振動差スペクトルの理論と効率的な計算方法2014

    • Author(s)
      坂口 俊、城塚 達也、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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [Presentation] 電解質水溶液表面における分子構造: 和周波発生スペクトルの計算科学的解析2014

    • Author(s)
      今村 貴子、石山 達也、森田 明弘
    • Organizer
      第65回コロイドおよび界面化学討論会
    • Place of Presentation
      東京理科大学神楽坂キャンパス(東京都・新宿区)
    • Year and Date
      2014-09-05
    • Related Report
      2014 Annual Research Report
  • [Presentation] 水表面の構造と変角振動スペクトルの分子動力学研究(2014

    • Author(s)
      田中 翔悟、石山 達也、森田 明弘
    • Organizer
      第6回SFG研究会
    • Place of Presentation
      筑波大学筑波キャンパス(茨城県・つくば市)
    • Year and Date
      2014-08-03
    • Related Report
      2014 Annual Research Report
  • [Presentation] 塩基性水溶液表面における和周波分光の理論解析 ― OH-は表面活性か ―2014

    • Author(s)
      今村 貴子、石山 達也、森田 明弘
    • Organizer
      第6回SFG研究会
    • Place of Presentation
      筑波大学筑波キャンパス(茨城県・つくば市)
    • Year and Date
      2014-08-02
    • Related Report
      2014 Annual Research Report
  • [Presentation] Structure and Solvation at Aqueous Interfaces2014

    • Author(s)
      Akihiro Morita
    • Organizer
      Telluride Science Research Conference on Hydrophobocity
    • Place of Presentation
      Telluride, CO, USA
    • Year and Date
      2014-06-24
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Analysis of SFG Spectroscopy of Electrolyte Aqueous Interfaces2014

    • Author(s)
      Akihiro Morita
    • Organizer
      Telluride Science Research Conference on Nonlinear Optics at Interfaces
    • Place of Presentation
      Telluride, CO, USA
    • Year and Date
      2014-06-12
    • Related Report
      2014 Annual Research Report
    • Invited
  • [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
    • Related Report
      2014 Annual Research Report
  • [Presentation] 水資源の高度利用への計算化学の取り組み2014

    • Author(s)
      森田 明弘
    • Organizer
      ポスト京に向けたTCCIインフォーマル研究会
    • Place of Presentation
      ウィズビジネスセンター(東京都・中央区)
    • Year and Date
      2014-05-21
    • Related Report
      2014 Annual Research Report
  • [Book] Theory of Sum Frequency Generation Spectroscopy2018

    • Author(s)
      Akihiro Morita
    • Total Pages
      264
    • Publisher
      Springer
    • ISBN
      9789811316074
    • Related Report
      2018 Annual Research Report
  • [Remarks] 計算分子科学研究室

    • URL

      http://comp.chem.tohoku.ac.jp/

    • Related Report
      2018 Annual Research Report
  • [Remarks] 東北大学大学院理学研究科化学専攻 計算分子科学研究室

    • URL

      http://comp.chem.tohoku.ac.jp/

    • Related Report
      2017 Annual Research Report 2016 Annual Research Report
  • [Remarks] 東北大学大学院理学研究科化学専攻 計算分子科学研究室

    • URL

      http://comp.chem.tohoku.ac.jp/index.html

    • Related Report
      2015 Annual Research Report 2014 Annual Research Report

URL: 

Published: 2014-04-04   Modified: 2020-03-30  

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