Tohoku Univ.
計算分子科学研究室

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原著論文


  1. "Comment on `Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces'"
    Tomonori Hirano, Koichi Kumagai, Tatsuya Ishiyama, and Akihiro Morita, J. Chem. Phys., 160, 107101 (2024).
  2. "Identification of Ion Pairs in Aqueous NaCl and KCl Solutions in Combination of Raman Spectroscopy, Molecular Dynamics and Quantum Chemical Calculations"
    Lin Wang, Akihiro Morita, Nicole M. North, Stephen M. Baumler, Elliot W. Springfield, Heather C. Allen, J. Phys. Chem. B, 127(7), 1618-1627 (2023).
  3. "Development of Efficient Computational Analysis of Difference Infrared and Raman Spectroscopies"
    Tomonori Hirano, Naoya Yazawa, Lin Wang, and Akihiro Morita, J. Chem. Phys., 157, 124105 (13 pages) (2022).
  4. "Boundary Effects and Quadrupole Contribution in Sum Frequency Generation Spectroscopy"
    Tomonori Hirano and Akihiro Morita, J. Chem. Phys., 156, 154109 (12 pages) (2022).
  5. "Why the Photochemical Reaction of Phenol Becomes Ultrafast at the Air-Water Interface: the Effect of Surface Hydration"
    Tatsuya Ishiyama, Tahei Tahara, and Akihiro Morita, J. Am. Chem. Soc., 144(14), 6321-6325 (2022). (see cover art of Issue 14)
  6. "Correction to 'Dispersion of Complex Refractive Indices for Intense Vibrational Bands. I Quantitative Spectra'"
    Ryo Murata, Ken-Ichi Inoue, Lin Wang, Shen Ye, and Akihiro Morita, J. Phys. Chem. B, 126(10), 2142 (2022).
  7. "Correction to 'Dispersion of Complex Refractive Indices for Intense Vibrational Bands. II Implication to Sum Frequency Generation Spectroscopy'"
    Lin Wang, Ryo Murata, Ken-Ichi Inoue, Shen Ye, and Akihiro Morita, J. Phys. Chem. B, 126(10), 2143 (2022).
  8. "Unraveling the Unstable Nature of Tetraglyme-Based Electrolytes Toward Superoxide and the Inhibitory Effect of Lithium Ions by Using in Situ Vibrational Spectroscopies"
    Aimin Ge, Ryuuta Nagai, P. Xu, Koki Kannari, Baoxu Peng, Ken-Ichi Inoue, Akihiro Morita, Shen Ye, J. Phys. Chem. C, 126(6), 2980-2989 (2022).
  9. "Exploration of Gas-Liquid Interfaces of Liquid Water and Methanol using Extreme Ultraviolet Laser Photoemission Spectroscopy"
    Yoichi Yamamoto, Tatsuya Ishiyama, Akihiro Morita, and Toshinori Suzuki, J. Phys. Chem. B, 125(37), 10514-10526 (2021).
  10. "Dispersion of Complex Refractive Indices for Intense Vibrational Bands. I Quantitative Spectra"
    Ryo Murata, Ken-ichi Inoue, Lin Wang, Shen Ye, and Akihiro Morita, J. Phys. Chem. B, 125(34), 9794-9803 (2021).
  11. "Dispersion of Complex Refractive Indices for Intense Vibrational Bands. II Implication to Sum Frequency Generation Spectroscopy"
    Lin Wang, Ryo Murata, Ken-ichi Inoue, Shen Ye, and Akihiro Morita, J. Phys. Chem. B, 125(34), 9804-9810 (2021) (also in JPC Virtual Issue "Sixty Years of Surface-Specific Spectroscopy").
  12. "Reply to 'Comment on "Bi-layering at ionic liquid surfaces: a sum-frequency generation vibrational spectroscopy and molecular dynamics simulation-based study"' by M. Deutsch, O. M. Magnussen, J. Haddad, D. Pontoni, B. M. Murphy and B. M. Ocko"
    Takashi Iwahashi, Tatsuya Ishiyama, Yasunari Sakai, Akihiro Morita, Doseok Kim, and Yukio Ouchi, Phys. Chem. Chem. Phys., 23(8), 5028-5030 (2021).
  13. "Comment on 'Toward Unraveling the Puzzle of Sum Frequency Generation Spectra at Interface of Aqueous Methanol Solution: Effects of Concentration-Dependent Hyperpolarizability'"
    Tatsuya Ishiyama, Shinya Takagi, Tomonori Hirano, Lin Wang, Akihiro Morita, J. Phys. Chem. C, 124(45), 25160-25162 (2020).
  14. "Development of Quadrupole Susceptibility Automatic Calculator in Sum Frequency Generation Spectroscopy and Application to Methyl C-H Vibrations"
    Wataru Mori, Lin Wang, Yamato Sato, Akihiro Morita, J. Chem. Phys., 153, 174705 (14 pages) (2020).
  15. "Quadrupole Contribution of C=O Vibrational Band in Sum Frequency Generation Spectra of Organic Carbonates"
    Lin Wang, Wataru Mori, Akihiro Morita, Masato Kondoh, Masanari Okuno, and Taka-aki Ishibashi, J. Phys. Chem. Lett., 11(20), 8527-8531 (2020).
  16. "In Situ Monitoring of the Unsaturated Phospholipid Monolayer Oxidation in the Ambient Air by HD-SFG Spectroscopy"
    Ken-ichi Inoue, Chunji Takada, Lin Wang, Akihiro Morita, and Shen Ye, J. Phys. Chem. B, 124(25) 5246-5250 (2020).
  17. "Bi-layering at Ionic Liquid Surfaces: A Sum-Frequency Generation Vibrational Spectroscopy- and Molecular Dynamics Simulation-based Study"
    Takashi Iwahashi, Tatsuya Ishiyama, Yasunari Sakai, Akihiro Morita, Doseok Kim, and Yukio Ouchi, Phys. Chem. Chem. Phys., 22(22), 12565-12576 (2020).
  18. "Refractive Index of Nanoconfined Water Reveals Its Anomalous Physical Properties"
    Thu H. H. Le, Akihiro Morita, and Takuo Tanaka, Nanoscale Horiz., 5(6), 1016-1024 (2020).
  19. "Electron Transfer Mechanism at the Oil/Water Interface Revealed by Multidimensional Free Energy Calculations"
    Tomonori Hirano and Akihiro Morita, J. Phys. Chem. B, 124(18), 3811-3827 (2020).
  20. "Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on the Real-Space Grids Using 3D-Parallel Fast Fourier Transform"
    Hideaki Takahashi, Shun Sakuraba, and Akihiro Morita, J. Chem. Inf. Model., 60(3), 1376-1389 (2020).
  21. "Revealing Transient Shuttling Mechanism of Catalytic Ion Transport through Liquid-Liquid Interface"
    Ai Koizumi, Hirofumi Tahara, Tomonori Hirano, and Akihiro Morita, J. Phys. Chem. Lett., 11(4), 1584-1588 (2020).
  22. "Nonlinear Spectroscopy and Interfacial Structure and Dynamics"
    Alexander Benderskii and Akihiro Morita, J. Chem. Phys., 151, 150401 (2019).
  23. "Nuclear Quantum Effect on the χ(2) Band Shape of Vibrational Sum Frequency Generation Spectra of Normal and Deuterated Water Surfaces"
    Tatsuya Ishiyama and Akihiro Morita, J. Phys. Chem. Lett., 10, 5070-5075 (2019).
  24. "Role of the Photosystem II as an Environment on the Oxidation Free Energy of the Mn Cluster from S1 to S2"
    Hideaki Takahashi, Daiki Suzuoka, Shun Sakuraba, Akihiro Morita, J. Phys. Chem. B, 123(33), 7081-7091 (2019).
  25. "Effect of Frequency-Dependent Fresnel Factor on the Vibrational Sum Frequency Generation Spectra for Liquid/Solid Interfaces"
    Lin Wang, Satoshi Nihonyanagi, Ken-ichi Inoue, Kei Nishikawa, Akihiro Morita, Shen Ye, Tahei Tahara, J. Phys. Chem. C, 123(25) 15665-15673 (2019).
  26. "Calculation of Solvation Free Energy Utilizing a Constrained QM/MM Approach Combined with a Theory of Solutions"
    Hideaki Takahashi, Hiroyuki Kambe, and Akihiro Morita, J. Chem. Phys. 150, 114109 (2019).
  27. "Topologically Disordered Mesophase at Topmost Surface of Crystalline Ice between 120 and 200 K"
    Toshiki Sugimoto, Yuji Otsuki, Tatsuya Ishiyama, Akihiro Morita, Kazuya Watanabe, and Yoshiyasu Matsumoto, Phys. Rev. B 99, 121402 (2019).
  28. "Molecular Structure and Vibrational Spectra at Water/Poly(2-methoxyethylacrylate) and Water/Poly(methyl methacrylate) Interfaces: A Molecular Dynamics Simulation Study"
    Sho Kishinaka, Akihiro Morita, and Tatsuya Ishiyama, J. Chem. Phys., 150, 044707 (2019).
  29. "Origin of the Overpotential for the Oxygen Evolution Reaction on a Well-defined Graphene Electrode Probed by in situ Sum Frequency Generation Spectroscopy"
    Qiling Peng, Jiafeng Chen, Hengxing Ji, Akihiro Morita, and Shen Ye, J. Am. Chem. Soc., 140(46) 15548-15571 (2018).
  30. "Metamaterials-Enhanced Infrared Spectroscopic Study of Nanoconfined Molecules by Plasmonics-Nanofluidics Hydrid Device"
    Thu Le, Akihiro Morita, Kazuma Mawatari, Takehiko Kitamori, and Takuo Tanaka, ACS Photonics, 5(8), 3179-3188 (2018).
  31. "Electrolyte and Temperature Effects on Third-Order Susceptibility in Sum Frequency Generation Spectroscopy of Aqueous Salt Solutions"
    Tatsuya Joutsuka and Akihiro Morita, J. Phys. Chem. C, 122(21), 11407-11413 (2018).
  32. "Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Interfacial Water on Model Sea-Spray Aerosols"
    Sandeep K. Reddy, Raphael Thiraux, Bethany A. Wellen Rudd, Lu Lin, Tehseen Adel, Tatsuya Joutsuka, Franz M. Geiger, Heather C. Allen, Akihiro Morita, and Francesco Paesani, Chem, 4(12) 1629-1644 (2018).
  33. "Singularity-Free Constraint on Molecular Dynamics beyond Lagrange Multiplier"
    Tomonori Hirano, Lin Wang, and Akihiro Morita, Mol. Sim., 44(12) 965-972 (2018).
  34. "Microscopic Investigation of Ethylene Carbonate Interface: A Molecular Dynamics and Vibrational Spectroscopic Study"
    Lin Wang, Liang Xin, Tatsuya Ishiyama, Qiling Peng, Shen Ye, and Akihiro Morita, Acta Phys. Chim. Sin., 34(10), 1124-1135 (2018).
  35. "A Simple and Efficacious Solution to the Constrained QM/MM Simulations"
    Hideaki Takahashi, Hiroyuki Kambe, and Akihiro Morita, J. Chem. Phys., 148, 134119 (2018).
  36. "Hydrated Ion Clusters in Hydrophobic Liquid: Equilibrium Distribution, Kinetics and Implications"
    Lingjian Wang, Nobuaki Kikkawa, and Akihiro Morita, J. Phys. Chem. B, 122(13), 3562-3571 (2018).
  37. "Molecular Dynamics Study of Structure and Vibrational Spectra at Zwitterionoic Lipid/Aqueous KCl, NaCl, and CaCl2 Solution Interfaces"
    Tatsuya Ishiyama, Shinnosuke Shirai, Tomoaki Okumura, Akihiro Morita, J. Chem. Phys., 148, 222801 (2018).
  38. "Effect of Third-Order Susceptibility in Sum Frequency Generation Spectroscopy: Molecular Dynamics Study in Liquid Water"
    Tatsuya Joutsuka, Tomonori Hirano, Michiel Sprik, and Akihiro Morita, Phys. Chem. Chem. Phys., 20(5), 3040-3053 (2018). (PCCP HOT Article)
  39. "Structure at the Air/Water Interface in the Presence of Phenol: A Study using Heterodyne-Detected Vibrational Sum Frequency Generation and Molecular Dynamics Simulation"
    Ryoji Kusaka, Tatsuya Ishiyama, Satoshi Nihonyanagi, Akihiro Morita, and Tahei Tahara, Phys. Chem. Chem. Phys., 20(5), 3002-3009 (2018).
  40. "Theoretical Investigation of C-H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman and SFG Spectra of Ethanol"
    Lin Wang, Tatsuya Ishiyama, and Akihiro Morita, J. Phys. Chem. A, 121(36), 6701-6712 (2017).
  41. "Theoretical Investigation of C-H Vibrational Spectroscopy. 1. Modeling of Methyl and Methylene Groups of Ethanol with Different Conformers"
    Lin Wang, Tatsuya Ishiyama, and Akihiro Morita, J. Phys. Chem. A, 121(36), 6687-6700 (2017).
  42. "A QM/MM Study on the Correlation between the Polarizations of π and σ Electrons in a Hydrated Benzene"
    Daiki Suzuoka, Hideaki Takahashi, and Akihiro Morita, Mol. Sim., 43(13-16), 1209-1217 (2017).
  43. "Unveiling Subsurface Hydrogen-Bond Structure of Hexagonal Water Ice"
    Yuji Otsuki, Toshiki Sugimoto, Tatsuya Ishiyama, Akihiro Morita, Kazuya Watanabe, and Yoshiyasu Matsumoto, Phys. Rev. B, 96, 115405 (14 pages) (2017).
  44. "Theoretical and Experimental Examination on SFG Polarization Analysis at Acetonitrile-Water Solution Surfaces"
    Kengo Saito, Qiling Peng, Lin Qiao, Lin Wang, Tatsuya Joutsuka, Tatsuya Ishiyama, Shen Ye, and Akihiro Morita, Phys. Chem. Chem. Phys., 19(13), 8941-8961 (2017).
  45. "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 Solutions"
    Hideaki Takahashi, Satoru Umino, Yuuji Miki, Ryosuke Ishizuka, Akihiro Morita, Makoto Suzuki, and Nobuyuki Matubayasi, J. Phys. Chem. B, 121(10), 2279-2287 (2017).
  46. "Experimental and Theoretical Evidence for Bilayer-by-Bilayer Surface Melting of Crystalline Ice"
    M. Alejandra Sánchez, Tanja Kling, Tatsuya Ishiyama, Marc-Jan van Zadel, Patrick J. Bisson, Markus Mezger, Mara Nikola Jochum, Jenée D. Cyran, Wilbert J. Smit, Huib J. Bakker, Mary Jane Shultz, Akihiro Morita, Davide Donadio, Yuki Nagata, Mischa Bonn, Ellen H. G. Backus, Proc. Natl. Acad. Sci., 114(2), 227-232 (2017).
  47. "Efficient Computation of Difference Vibrational Spectra in Isothermal-Isobaric Ensemble"
    Tatsuya Joutsuka and Akihiro Morita, J. Phys. Chem. B, 120(43), 11229-11238 (2016).
  48. "Improved Theory of Difference Vibrational Spectroscopy and Application to Water"
    Tatsuya Joutsuka and Akihiro Morita, J. Chem. Theory Comput., 12(10), 5026-5036 (2016).
  49. "Condensed Phase QM/MM Simulations Utilizing the Exchange Core Functions to Describe Exchange Repulsions at the QM Boundary Region"
    Satoru Umino, Hideaki Takahashi, and Akihiro Morita, J. Chem. Phys., 145, 084107 (2016).
  50. "Surface Structure of Organic Carbonate Liquids Investigated by Molecular Dynamics Simulation and Sum Frequency Generation Spectroscopy"
    Lin Wang, Qiling Peng, Shen Ye, and Akihiro Morita, J. Phys. Chem. C, 120(28), 15185-15197 (2016).
  51. "Computational Study of Effect of Water Finger on Ion Transport through Water-Oil Interface"
    Nobuaki Kikkawa, Lingjian Wang, and Akihiro Morita, J. Chem. Phys., 145, 014702 (17 pages) (2016).
  52. "Bend Vibration of Surface Water Investigated by Heterodyne-Detected Sum Frequency Generation and Theoretical Study: Dominant Role of Quadrupole"
    Achintya Kundu, Shogo Tanaka, Tatsuya Ishiyama, Mohammed Ahmed, Ken-ichi Inoue, Satoshi Nihonyanagi, Hiromi Sawai, Shoichi Yamaguchi, Akihiro Morita, and Tahei Tahara, J. Phys. Chem. Lett., 7(13), 2597-2601 (2016).
  53. "Efficient Spectral Diffusion at the Air/Water Interface Revealed by Femtosecond Time-Resolved Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy"
    Ken-ichi Inoue, Tatsuya Ishiyama, Satoshi Nihonyanagi, Shoichi Yamaguchi, Akihiro Morita, and Tahei Tahara, J. Phys. Chem. Lett., 7(10), 1811-1815 (2016).
  54. "Hydrogen Bonding Structure at Zwitterionic Lipid/Water Interface"
    Tatsuya Ishiyama, Daichi Terada, and Akihiro Morita, J. Phys. Chem. Lett., 7(2), 216-220 (2016).
  55. "Liquid/Liquid Interface Layering of 1-Butanol and [bmim]PF6 Ionic Liquid: A Nonlinear Vibrational Spectroscopy and Molecular Dynamics Simulation Study"
    Takashi Iwahashi, Tatsuya Ishiyama, Yasunari Sakai, Akihiro Morita, Doseok Kim, and Yukio Ouchi, Phys. Chem. Chem. Phys., 17(38), 24587-24597 (2015).
  56. "Construction of Exchange Repulsion in Terms of the Wave Functions at QM/MM Boundary Region"
    Hideaki Takahashi, Satoru Umino, and Akihiro Morita, J. Chem. Phys., 143, 084104 (11 pages) (2015).
  57. "Microscopic Barrier Mechanism of Ion Transport through Liquid-Liquid Interface"
    Nobuaki Kikkawa, Lingjian Wang, and Akihiro Morita, J. Am. Chem. Soc., 137(25), 8022-8025 (2015).
    ("Spotlights on Recent JACS Publications" J. Am. Chem. Soc., 137(26), 8311-8312 (2015).)
  58. "Surface Structure of Methanol/Water Solutions via Sum-Frequency Orientational Analysis and Molecular Dynamics Simulation"
    Takashi Ishihara, Tatsuya Ishiyama, and Akihiro Morita, J. Phys. Chem. C, 119(18), 9879-9889 (2015).
  59. "Molecular Dynamics Study of Two-Dimensional Sum Frequency Generation Spectra at Vapor/Water Interface"
    Tatsuya Ishiyama, Akihiro Morita, and Tahei Tahara, J. Chem. Phys., 142, 212407 (13 pages) (2015).
  60. "Why is Benzene Soluble in Water? Role of OH/π Interaction in Solvation"
    Hideaki Takahashi, Daiki Suzuoka, and Akihiro Morita, J. Chem. Theory Comput., 11, 1181-1194 (2015).
  61. "Molecular Dynamics Analysis of NaOH Aqueous Solution Surface and the Sum Frequency Generation Spectra: Is Surface OH- Detected by SFG Spectroscopy?"
    Takako Imamura, Tatsuya Ishiyama, and Akihiro Morita, J. Phys. Chem. C, 118(50), 29017-29027 (2014).
  62. "Erratum: `Theory and Efficient Computation of Differential Vibrational Spectra' [J. Chem. Phys., 140, 144109 (2014)]"
    Suguru Sakaguchi, Tatsuya Ishiyama, and Akihiro Morita, J. Chem. Phys., 141, 149901 (2014).
  63. "A Direct Evidence of Vibrationally Delocalized Response at Ice Surface"
    Tatsuya Ishiyama and Akihiro Morita, J. Chem. Phys., 141, 18C503 (4 pages) (2014).
  64. "Theory and Efficient Computation of Differential Vibrational Spectra"
    Suguru Sakaguchi, Tatsuya Ishiyama, and Akihiro Morita, J. Chem. Phys., 140, 144109 (13 pages) (2014).
  65. "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"
    Daiki Suzuoka, Hideaki Takahashi, and Akihiro Morita, J. Chem. Phys., 140, 134111 (12 pages) (2014).
  66. "Reply to "Comment on `Surface Acidity of Water Probed by Free Energy Calculation for Trimethylamine Protonation'""
    Yusuke Tabe, Nobuaki Kikkawa, Hideaki Takahashi, and Akihiro Morita, J. Phys. Chem. C, 118(5), 2895-2895 (2014).
  67. "Surface Acidity of Water Probed by Free Energy Calculation for Trimethylamine Protonation"
    Yusuke Tabe, Nobuaki Kikkawa, Hideaki Takahashi, and Akihiro Morita, J. Phys. Chem. C, 118(2), 977-988 (2014).
  68. "Real-Time Observation of the Destruction of Hydration Shells"
    Akira Yamakata, Eiji Soeta, Tatsuya Ishiyama, Masatoshi Osawa, and Akihiro Morita, J. Am. Chem. Soc., 135(40), 15033-15039 (2013).
  69. "Tip-Enhanced Raman Spectroscopy of 4,4'-Bipyridine and 4,4'-Bipyridine N, N'-Dioxide Adsorbed on Gold Thin Films"
    Izabela I. Rzeznicka, Hideyuki Horino, Nobuaki Kikkawa, Suguru Sakaguchi, Akihiro Morita, Satoshi Takahashi, Tadahiro Komeda, Hiroshi Fukumura, Taro Yamada, and Maki Kawai, Surf. Sci., 617, 1-9 (2013).
  70. "Molecular Dynamics Study of Water Transfer at Supercooled Sulfuric Acid Solution Surface Covered with Butanol"
    Suguru Sakaguchi and Akihiro Morita, J. Phys. Chem. A, 117(22), 4602-4610 (2013).
  71. "A Molecular Dynamics Study on Inner Pressure of Microbubbles in Liquid Argon and Water"
    Hideaki Takahashi and Akihiro Morita, Chem. Phys. Lett., 573, 35-40 (2013).
  72. "Computational Analysis of the Quadrupole Contribution in the Second-Harmonic Generation Spectroscopy for the Water/Vapor Interface"
    Kazuya Shiratori, Shoichi Yamaguchi, Tahei Tahara, and Akihiro Morita, J. Chem. Phys., 138, 064704 (8 pages) (2013).
  73. "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"
    Daiki Suzuoka, Hideaki Takahashi, Tatsuya Ishiyama, and Akihiro Morita, J. Chem. Phys., 137, 214503 (10 pages) (2012).
  74. "Origin of Vibrational Spectroscopic Response at Ice Surface"
    Tatsuya Ishiyama, Hideaki Takahashi, and Akihiro Morita, J. Phys. Chem. Lett., 3(20), 3001-3006 (2012).
  75. "Theory of Quadrupole Contributions from Interface and Bulk in Second-Order Optical Processes"
    Kazuya Shiratori and Akihiro Morita, Bull. Chem. Soc. Jpn., 85(10), 1061-1076 (2012).
  76. "Interfacial Structures and Vibrational Spectra at Liquid/Liquid Boundaries: Molecular Dynamics Study of Water/Carbon Tetrachloride and Water/1,2-Dichloroethane Interfaces"
    Tatsuya Ishiyama, Yuji Sato, and Akihiro Morita, J. Phys. Chem. C, 116(40), 21439-21446 (2012).
  77. "Mass Accommodation Mechanism of Water through Monolayer Films at Water/Vapor Interface"
    Suguru Sakaguchi and Akihiro Morita, J. Chem. Phys., 137, 064701 (9 pages) (2012).
  78. "Molecular Dynamics Simulations of Surface-Specific Bonding of the Hydrogen Network of Water: A Solution to the Low Sum-Frequency Spectra"
    Tatsuya Ishiyama, Hideaki Takahashi, and Akihiro Morita, Phys. Rev. B, 86, 035408 (10 pages) (2012).
  79. "Mechanisms of Sum Frequency Generation from Liquid Benzene: Symmetry Breaking at Interface and Bulk Contribution"
    Tatsuya Kawaguchi, Kazuya Shiratori, Yuki Henmi, Tatsuya Ishiyama, and Akihiro Morita, J. Phys. Chem. C, 116(24), 13169-13182 (2012).
  80. "Simple and Exact Approach to the Electronic Polarization Effect on the Solvation Free Energy: Formulation for Quantum-Mechanical / Molecular-Mechanical System and its Applications to Aqueous Solutions"
    Hideaki Takahashi, Atsushi Omi, Akihiro Morita, and Nobuyuki Matubayasi, J. Chem. Phys., 136, 214503 (12 pages) (2012).
  81. "Surface Structures of NaF and Na2SO4 Aqueous Solutions: Specific Effects of Hard Ions on Surface Vibrational Spectra"
    Takako Imamura, Yuri Mizukoshi, Tatsuya Ishiyama, and Akihiro Morita, J. Phys. Chem. C, 116(21), 11082-11090 (2012).
  82. "Molecular Dynamics Study of Phase Transfer Catalyst for Ion Transfer through Water-Chloroform Interface"
    Nobuaki Kikkawa, Tatsuya Ishiyama, and Akihiro Morita, Chem. Phys. Lett., 534, 19-22 (2012).
  83. "Vibrational Spectrum at Water Surface: A Hybrid Quantum Mechanics/Molecular Mechanics Molecular Dynamics Approach"
    Tatsuya Ishiyama, Hideaki Takahashi, and Akihiro Morita, J. Phys.: Condens. Matter, 24, 124107 (7 pages) (2012).
  84. "Nonlinear Vibrational Spectroscopic Studies on the Ionic Liquid([Cnmim]TFSA (n=4,8))/Water Interfaces"
    Takashi Iwahashi, Yasunari Sakai, Doseok Kim, Tatsuya Ishiyama, Akihiro Morita, and Yukio Ouchi, Faraday Discuss., 154, 289-301 (2012).
  85. "Surface Structure of Sulfuric Acid Solution Relevant to Sulfate Aerosol: Molecular Dynamics Simulation Combined with Sum Frequency Generation Measurement"
    Tatsuya Ishiyama, Akihiro Morita, and Takayuki Miyamae, Phys. Chem. Chem. Phys., 13(47), 20965-20973 (2011).
  86. "Unified Molecular View of Air/Water Interface Based on Experimental and Theoretical χ(2) Spectra of Isotopically Diluted Water Surface"
    Satoshi Nihonyanagi, Tatsuya Ishiyama, Touk-kwan Lee, Shoichi Yamaguchi, Mischa Bonn, Akihiro Morita, and Tahei Tahara, J. Am. Chem. Soc., 133(42), 16875-16880 (2011).
  87. "Molecular Dynamics Simulation of Sum Frequency Generation Spectra of Aqueous Sulfuric Acid Solution"
    Tatsuya Ishiyama and Akihiro Morita, J. Phys. Chem. C, 115(28), 13704-13716 (2011).
  88. "Molecular Theory on Dielectric Constant at Interfaces: A Molecular Dynamics Study of the Water/Vapor Interface"
    Kazuya Shiratori and Akihiro Morita, J. Chem. Phys., 134, 234705 (10 pages) (2011).
  89. "Electric Quadrupole Contribution to the Nonresonant Background of Sum Frequency Generation at Air/Liquid Interfaces"
    Shoichi Yamaguchi, Kazuya Shiratori, Akihiro Morita, and Tahei Tahara, J. Chem. Phys., 134, 184705 (7 pages) (2011).
  90. "Energetic Origin of Proton Affinity to the Air/Water Interface"
    Hideaki Takahashi, Kunihiro Maruyama, Yasuhito Karino, Akihiro Morita, Masayoshi Nakano, Pavel Jungwirth, and Nobuyuki Matubayasi, J. Phys. Chem. B, 115(16), 4745-4751 (2011).
  91. "Molecular Dynamics Simulation of Liquid Methanol. II. Unified Assignment of Infrared, Raman, and Sum Frequency Generation Vibrational Spectra in Methyl C-H Stretching Region"
    Tatsuya Ishiyama, Vladimir V. Sokolov, and Akihiro Morita, J. Chem. Phys., 134, 024510 (11 pages) (2011).
  92. "Molecular Dynamics Simulation of Liquid Methanol. I. Molecular Modeling including C-H Vibration and Fermi Resonance"
    Tatsuya Ishiyama, Vladimir V. Sokolov, and Akihiro Morita, J. Chem. Phys. 134, 024509 (18 pages) (2011).
  93. " 'Half Hydration' at the Air/Water Interface Revealed by HD-ESFG Spectroscopy, Polarization SHG, and MD Simulation"
    Hidekazu Watanabe, Shoichi Yamaguchi, Sobhan Sen, Akihiro Morita, and Tahei Tahara, J. Chem. Phys., 132, 144701 (9 pages) (2010).
  94. "Analysis of Anisotropic Local Field in Sum Frequency Generation Spectroscopy with the Charge Response Kernel Water Model"
    Tatsuya Ishiyama and Akihiro Morita, J. Chem. Phys., 131, 244714 (17 pages) (2009). (Also in Virt. J. Bio. Phys. Res., 19(1) (2010).)
  95. "Vibrational Spectroscopic Response of Intermolecular Orientational Correlation at the Water Surface"
    Tatsuya Ishiyama and Akihiro Morita, J. Phys. Chem. C, 113(37), 16299-16302 (2009).
  96. "Molecular Theory of Mass Transfer Kinetics and Dynamics at Gas/Water Interface"
    Akihiro Morita and Bruce C. Garrett, Flu. Dyn. Res., 40(7-8), 459-473 (2008).
  97. "First Acid Dissociation at an Aqueous H2SO4 Interface with Sum Frequency Generation Spectroscopy"
    Takayuki Miyamae, Akihiro Morita, and Yukio Ouchi, Phys. Chem. Chem. Phys., 10(15), 2010-2013 (2008).
  98. "Molecular Dynamics Analysis of Interfacial Structures and Sum Frequency Generation Spectra of Aqueous Hydrogen Halide Solutions"
    Tatsuya Ishiyama and Akihiro Morita, J. Phys. Chem. A, 111(38), 9277-9285 (2007).
  99. "Molecular Dynamics Study of Gas-Liquid Aqueous Sodium Halide Interfaces II. Analysis of Vibrational Sum Frequency Generation Spectra"
    Tatsuya Ishiyama and Akihiro Morita, J. Phys. Chem. C, 111(2), 738-748 (2007).
  100. "Molecular Dynamics Study of Gas-Liquid Aqueous Sodium Halide Interfaces I. Flexible and Polarizable Molecular Modeling and Interfacial Properties"
    Tatsuya Ishiyama and Akihiro Morita, J. Phys. Chem. C, 111(2), 721-737 (2007).
  101. "Intermolecular Correlation Effect in Sum Frequency Generation Spectroscopy of Electrolyte Aqueous Solution"
    Tatsuya Ishiyama and Akihiro Morita, Chem. Phys. Lett., 431(1-3), 78-82 (2006).
  102. "Extended Treatment of Charge Response Kernel Comprising the Density Functional Theory and Charge Regulation Procedures"
    Tateki Ishida and Akihiro Morita, J. Chem. Phys., 125, 074112 (11 pages) (2006).
  103. "Improved Computation of Sum Frequency Generation Spectrum of Water Surface"
    Akihiro Morita, J. Phys. Chem. B, 110(7), 3158-3163 (2006).
  104. "Charge Response Kernel Theory based on Ab Initio and Density Functional Calculations"
    Akihiro Morita and Tateki Ishida, Lecture Series on Computer and Computational Sciences, 4, 663-666 (2005), Brill Academic Publishers, Leiden.
  105. "Reply to "Comment on 'Mass Accommodation Coefficient of Water: Molecular Dynamics Simulation and Revised Analysis of Droplet Train/Flow Reactor Experiment'"
    Akihiro Morita, Masakazu Sugiyama, Seiichiro Koda, and David R. Hanson, J. Phys. Chem. B, 109(30), 14747-14749 (2005).
  106. "Electronic Relaxation Dynamics of Ni2+ Ion Aqueous Solution: Molecular Dynamics Simulation"
    Satoru Iuchi, Akihiro Morita, and Shigeki Kato, J. Chem. Phys., 123, 024505 (11 pages) (2005).
  107. "Toward Computation of Bulk Quadrupolar Signals in Vibrational Sum Frequency Generation Spectroscopy"
    Akihiro Morita, Chem. Phys. Lett., 398(4-6), 361-366 (2004).
  108. "Potential Energy Surfaces and Dynamics of Ni2+ Ion Aqueous Solution: Molecular Dynamics Simulation of the Electronic Absorption Spectrum"
    Satoru Iuchi, Akihiro Morita, and Shigeki Kato, J. Chem. Phys., 121(17), 8446-8457 (2004).
  109. "Reply to "Comment on 'Gas-Phase Flow and Diffusion Analysis of the Droplet Train/Flow Reactor Technique for the Mass Accommodation Processes'" "
    Akihiro Morita, Masakazu Sugiyama, and Seiichiro Koda, J. Phys. Chem. A, 108(40), 8544-8545 (2004).
  110. "Mass Accommodation Coefficient of Water: Molecular Dynamics Simulation and Revised Analysis of Droplet Train/Flow Reactor Experiment"
    Akihiro Morita, Masakazu Sugiyama, Hirofumi Kameda, Seiichiro Koda, and David R. Hanson, J. Phys. Chem. B, 108(26), 9111-9120 (2004).
  111. "Uptake of the HO2 Radical by Water: Molecular Dynamics Calculations and Their Implications to Atmospheric Modeling"
    Akihiro Morita, Yugo Kanaya, and Joseph S. Francisco, J. Geophys. Res., 109, D09201 (10 pages) (2004).
  112. "Revised Kinetics in the Droplet Train Apparatus Due to a Wall Loss"
    David R. Hanson, Masakazu Sugiyama, and Akihiro Morita, J. Phys. Chem. A, 108(17), 3739-3744 (2004).
  113. "Templating Effects on Mineralization of Layered Inorganic Compounds: (1) Density Functional Calculations of Formation of Single Layered Magnesium Hydroxide as a Brucite Model"
    Hisako Sato, Akihiro Morita, Kanta Ono, Haruyuki Nakano, Noboru Wakabayashi, and Akihiko Yamagishi, Langmuir, 19(17), 7120-7126 (2003).
  114. "Molecular Dynamics Study of Mass Accommodation of Methanol at Liquid-Vapor Interface of Methanol/Water Binary Solutions of Various Concentrations"
    Akihiro Morita, Chem. Phys. Lett., 375(1-2), 1-8 (2003).
  115. "Gas-Phase Flow and Diffusion Analysis of the Droplet Train/Flow Reactor Technique for the Mass Accommodation Processes"
    Akihiro Morita, Masakazu Sugiyama, and Seiichiro Koda, J. Phys. Chem. A, 107(11), 1749-1759 (2003).
  116. "Water Polarizability in Condensed Phase: Ab Initio Evaluation by Cluster Approach"
    Akihiro Morita, J. Comp. Chem., 23(15), 1466-1471 (2002).
  117. "Numerical Analysis on Gas-Phase Diffusion Resistance in the Droplet Train Apparatus"
    Masakazu Sugiyama, Seiichiro Koda, and Akihiro Morita, Chem. Phys. Lett., 362(1-2), 56-62 (2002).
  118. "The Charge Response Kernel with Modified Electrostatic Potential Charge Model"
    Akihiro Morita and Shigeki Kato, J. Phys. Chem. A, 106(15), 3909-3916 (2002).
  119. "Molecular Dynamics Simulation with the Charge Response Kernel: Vibrational Spectra of Liquid Water and N-Methylacetamide in Aqueous Solution"
    Satoru Iuchi, Akihiro Morita, and Shigeki Kato, J. Phys. Chem. B, 106(13), 3466-3476 (2002).
  120. "A Theoretical Analysis of the Sum Frequency Generation Spectrum of the Water Surface II. Time-Dependent Approach"
    Akihiro Morita and James T. Hynes, J. Phys. Chem. B, 106(3), 673-685 (2002).
  121. "Charge Polarization with Large Amplitude Hydrogen Motion of Pyrazinyl Radical: Implication for the Diffusion Dynamics"
    Akihiro Morita and Shigeki Kato, Chem. Phys. Lett., 348(1-2), 155-159 (2001).
  122. "Is the H2OCl+ Ion a Viable Intermediate for the Hydrolysis of ClONO2 on Ice Surface?"
    Roberto Bianco, Ward H. Thompson, Akihiro Morita, and James T. Hynes, J. Phys. Chem. A, 105(13), 3132-3139 (2001).
  123. "A Theoretical Analysis of the Sum Frequency Generation Spectrum of the Water Surface"
    Akihiro Morita and James T. Hynes, Chem. Phys., 258(2-3), 371-390 (2000).
  124. "Solvent Electronic Polarization Effect on the Electronic Transitions in Solution: Charge Polarizable Reference Interaction Site Model Self-Consistent Field Approach"
    Kazunari Naka, Akihiro Morita, and Shigeki Kato, J. Chem. Phys., 111(2), 481-491 (1999).
  125. "An ab initio Analysis on Medium Perturbation on Molecular Polarizabilities"
    Akihiro Morita and Shigeki Kato, J. Chem. Phys., 110(24), 11987-11998 (1999).
  126. "RISM-SCF Study for the Free Energy Profile of Menshutkin Type Reaction NH3 + CH3Cl → NH3CH3+ + Cl- in Aqueous Solution"
    Kazunari Naka, Hirofumi Sato, Akihiro Morita, Fumio Hirata, and Shigeki Kato, Theor. Chem. Acc., 102(1-6), 165-169 (1999).
  127. "Time Dependent Diffusion Coefficient and the Transient Dynamics of Diffusion Controlled Bimolecular Reactions in Liquids: A Mode Coupling Theory Analysis"
    Akihiro Morita and Biman Bagchi, J. Chem. Phys., 110(17), 8643-8652 (1999).
  128. "Effect of Solvent Fluctuation on the Electronic Transition of Formaldehyde in Aqueous Solution"
    Kazunari Naka, Akihiro Morita, and Shigeki Kato, J. Chem. Phys., 110(7), 3484-3492 (1999).
  129. "Vibrational Relaxation of Azide Ion in Water: The Role of Intramolecular Charge Fluctuation and Solvent-Induced Vibrational Coupling"
    Akihiro Morita and Shigeki Kato, J. Chem. Phys., 109(13), 5511-5523 (1998).
  130. "Molecular Dynamics Simulation with the Charge Response Kernel: Diffusion Dynamics of Pyrazine and Pyrazinyl Radical in Methanol"
    Akihiro Morita and Shigeki Kato, J. Chem. Phys., 108(16), 6809-6818 (1998).
  131. "Ab Initio Molecular Orbital Theory on Intramolecular Charge Polarization: Effect of Hydrogen Abstraction on the Charge Sensitivity of Aromatic and Nonaromatic Species"
    Akihiro Morita and Shigeki Kato, J. Am. Chem. Soc., 119(17), 4021-4032 (1997).
  132. "Theoretical Study on the Intersystem Crossing Mechanism of a Diradical in Norrish Type II Reactions in Solution"
    Akihiro Morita and Shigeki Kato, J. Phys. Chem., 97(13), 3298-3313 (1993).
  133. "Potential Energy Surfaces and the Spin-Orbit Coupling for H2O2 Photodissociation: The Importance of the Intersystem Crossing for Lambda-Type Polarization of Product OH"
    Akihiro Morita and Shigeki Kato, J. Phys. Chem., 96(3), 1067-1073 (1992).
  134. "Solute-Solvent Interaction in Nonpolar Supercritical Fluid: A Clustering Model and Size Distribution"
    Akihiro Morita and Okitsugu Kajimoto, J. Phys. Chem., 94(16), 6420-6425 (1990).

総説・著書

  1. "Correction to: Quadrupole Contributions from Interface and Bulk" (2023)
    in 'Theory of Sum Frequency Generation Spectroscopy,' Akihiro Morita, Lecture Notes in Chemistry, 97, Springer.
  2. "Recent Progress in Simulating Microscopic Ion Transport Mechanisms at Liquid-Liquid Interfaces"
    Akihiro Morita, Ai Koizumi, Tomonori Hirano, J. Chem. Phys. (Perspective), 154, 080901 (2021).
  3. "Theory of Sum Frequency Generation Spectroscopy"
    Akihiro Morita, Lecture Notes in Chemistry, 97, Springer (2018).
  4. "液液界面でのイオン輸送の分子機構"
    森田 明弘、Colloid & Interface Communication, 43(1) 26-28 (2018).
  5. "Computational Analysis of Vibrational Sum Frequency Generation Spectroscopy"
    Tatsuya Ishiyama and Akihiro Morita, Annu. Rev. Phys. Chem., 68, 355-377 (2017).
  6. "Free Energy Calculation"
    Akihiro Morita, in Elsevier Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, J. Reedijk (ed.), Elsevier, Waltham, MA (2017).
  7. "水表面の不均一化学の分子シミュレーション"
    森田 明弘、大気化学研究、36, 036A05 (6 pages) (2016).
  8. "Theoretical Studies of Structures and Vibrational Sum Frequency Generation Spectra at Aqueous Interfaces"
    Tatsuya Ishiyama, Takako Imamura, and Akihiro Morita, Chem. Rev., 114(17), 8447-8470 (2014).
  9. 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"
    山方 啓、大澤 雅俊、森田 明弘、Electrochemistry (電気化学および工業物理化学)、82(9), 771-776 (2014).
  10. "液体界面の計算分子科学"
    森田 明弘、Mol. Sci. 8(1), A0070 (9 pages) (2014).
  11. "SFGスペクトルのシミュレーション"
    森田 明弘、 分光研究、 61(6), 236-242 (2012).
  12. "液体界面の分子の状態"
    森田 明弘、 「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巻第14章、日本化学会編、化学同人 (2012).
  13. "溶液反応の速度論"
    森田 明弘、 「大学院講義物理化学(第2版)」第II巻第6章、小谷正博・幸田清一郎・染田清彦・阿波賀邦夫編、東京化学同人 (2011).
  14. "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"
    森田 明弘、 化学、 64(12月号), 68-69 (2009).
  15. "Recent Progress in Theoretical Analysis of Vibrational Sum Frequency Generation Spectroscopy"
    Akihiro Morita and Tatsuya Ishiyama, Phys. Chem. Chem. Phys. (Perspective), 10(38), 5801-5816 (2008).
  16. "界面和周波分光の分子シミュレーション"
    森田 明弘、 アンサンブル、 10(4), 21-24 (2008).
  17. "気相‐エアロゾル相での界面物質移動の解析
    森田 明弘、 エアロゾル研究、 22(3), 181-186 (2007).
  18. "Molecular Simulation of the Transport of Molecules across the Liquid/Vapor Interface of Water"
    Bruce C. Garrett, Gregory K. Schenter, and Akihiro Morita, Chem. Rev., 106(4), 1355-1374 (2006).
  19. "水の中での分子の動きを追う"
    岡崎 進、森田 明弘、 「分子科学者が挑む12の謎」第10章、分子科学研究所編、化学同人 (2005).
  20. "不均一反応の分子論"
    森田 明弘、 「大気の化学—分子科学によるアプローチ」、特定領域研究「大気化学・燃焼化学」別冊 44-65 (2005).
  21. "表面和周波発生(SFG)スペクトルの非経験的シミュレーションと理論解析"
    森田 明弘、 真空、 47(7), 503-508 (2004).
  22. "気液界面でのmass accommodation --- MD計算と不均質取り込み実験の接点"
    森田 明弘、 アンサンブル、 25(1), 7-9 (2004).
  23. "溶液内化学反応論と溶媒和ダイナミックス"
    森田 明弘、 物性研究、 60(6), 647-676 (1993).

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受賞等


Last modified March 12, 2024 by A. Morita

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