Publication of CPC Lab.

Papers

72	T. Saito, T. Ishiyama, M. Sakono, S. Itoh, and H. Okumura, Oligomerization Mechanism of Amyloid-β Peptides at Hydrophobic Interfaces Revealed by Molecular Dynamics Simulations J. Phys. Chem. B, 129, 6794 (2025)
71	N. Yamamoto and T. Ishiyama, Structure and Dynamics of Polyethylene Glycol Polymer Brushes Revealed by All-Atom Molecular Dynamics Simulations Macromolecules, 58, 5904 (2025)
70	Y. Yamamoto, T. Hirano, T. Ishiyama, A. Morita, and T. Suzuki, Gas/Liquid Interface for Aqueous Solutions of Phenol, Sodium Phenolate, 4-Nitrophenol and Aniline: pKa, Surface Potential and Polarization J. Am. Chem. Soc., 147, 4026 (2025)
69	M. Hirose and T. Ishiyama, Orientational Disorder of Alcohol Molecules at Their Solution Surfaces in Low Concentration Range: A Molecular Dynamics Simulation Study, J. Phys. Chem. B, 128, 11450-11459 (2024)
68	B. Mandal, S. Dadashi, K. Kumagai, T. Hirano, T. Ishiyama, S. Abou-Hatab, Y. Zou, S. Matsika, A. Morita, and E. Borguet, Detecting Centrosymmetric molecular ions at an Interface with Vibrational Sum Frequency Generation Spectroscopy, J. Phys. Chem. C, 128, 21508 (2024)
67	N. Kyoda and T. Ishiyama, Enhanced Entanglement Density and Its Implication on Chain Diffusion Dynamics at the Air/Polyethylene Melt Interface, Macromolecules, 57, 10463-10473 (2024)
66	T. Ishiyama, M. Morimoto and S. Naka, Molecular dynamics study of N,N'-di-n-alkyl-3,4,9,10- perylenetetracarboxylicdiimide (PTCDI)/rubrene interface: why the charge transfer at the interface is optimized depending on the alkyl chain length of PTCDI, J. Chem. Phys., 161, 164706 (2024)
65	T. Nakamura and T. Ishiyama, Molecular Dynamics Study of Hydrogen Bond Structure and Tensile Strength for Hydrated Amorphous Cellulose, Biomacromolecules, 25, 7249-7259 (2024)
64	T. Hirano, K. Kumagai, T. Ishiyama, and A. Morita, Comment on 'Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces', J. Chem. Phys., 160, 107101 (2024)
63	T. Ishiyama, Energy relaxation pathways and their isotope effects of water bending mode in liquid phase: A nonequilibrium ab initio molecular dynamics simulation study, Chem. Phys., 576, 112086 (8pages) (2024)
62	Y. Miura, Y. Yamamoto, S. Karashima, N. Orimo, A. Hara, K. Fukuoka, T. Ishiyama, and T. Suzuki, Formation of Long-Lived Dark States during Electronic Relaxation of Pyrimidine Nucleobases Studied Using Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy J. Am. Chem. Soc., 145, 3369-3381 (2023)
61	N. Yasoshima, T. Ishiyama, and N. Matubayasi, Adsorption Energetics of Amino Acid Analogs on Polymer/Water Interfaces Studied by All-Atom Molecular Dynamics Simulation and a Theory of Solutions J. Phys. Chem. B, 126, 4389-4400 (2022) [Selected as a supplementary cover art]
60	T. Ishiyama, T. Tahara, and A. Morita, Why the Photochemical Reaction of Phenol Becomes Ultrafast at the Air-Water Interface: the Effect of Surface Hydration, J. Am. Chem. Soc., 144, 6321-6325 (2022) [Selected as a supplementary cover art]
59	N. Yasoshima, T. Ishiyama, M. Gemmei-Ide, and N. Matubayasi, Molecular Structure and Vibrational Spectra of Water Molecules Sorbed in Poly(2-methoxyethylacrylate) Revealed by Molecular Dynamics Simulation J. Phys. Chem. B, 125, 12095-12103 (2021)
58	T. Ishiyama, Energy Relaxation Dynamics of Hydrogen-bonded OH Vibration Conjugated with Free OH Bond at an Air/water Interface J. Chem. Phys., 155, 154703 (12pages) (2021)
57	A. Ikenaga, Y. Akiyama, T. Ishiyama, M. Gon, K. Tanaka, Y. Chujo, and K. Isoda, Stimuli-Responsive Self-Assembly of pi-conjugated Liquids Triggers Circularly Polarized Luminescence, ACS Appl. Mater. Interfaces, 13, 47127-47133 (2021)
56	Y. Yamamoto, T. Ishiyama, A. Morita, and T. Suzuki Exploration of Gas-Liquid Interfaces of Liquid Water and Methanolusing Extreme Ultraviolet Laser Photoemission Spectroscopy J. Phys. Chem. B, 125, 10514-10526 (2021)
55	T. Ishiyama, Ab Initio Molecular Dynamics Study on Energy Relaxation Path of Hydrogen-Bonded OH vibration in Bulk Water J. Chem. Phys., 154, 204502 (12pages) (2021)
54	T. Ishiyama, Energy Relaxation Path of Excited Free OH Vibration at an Air/Water Interface Revealed by Nonequilibrium Ab Initio Molecular Dynamics Simulation J. Chem. Phys., 154, 104708 (15pages) (2021) [Selected as "Featured article", "Scilight article", Scilight 2021, 111110 (2021), and "JCP Editors' Choice 2021" ]
53	T. Iwahashi, T. Ishiyama, Y. Sakai, A. Morita, D. Kim, and Y. Ouchi, 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 Phys. Chem. Chem. Phys., 23, 5028-5030 (2021)
52	T. Ishiyama, S. Takagi, T. Hirano, L. Wang, and A. Morita, Comment on 'Toward Unraveling the Puzzle of Sum Frequency Generation Spectra at Interface of Aqueous Methanol Solution: Effects of Concentration-Dependent Hyperpolarizability', J. Phys. Chem. C, 124, 25160-25162 (2020)
51	T. Ishiyama and K. Kitanaka, Asymmetric Hydrogen-Bonding Structure at Water/Ice Interface, J. Phys. Chem. C, 124, 23287-23294 (2020) [Selected as a supplementary cover art]
50	T. Iwahashi, T. Ishiyama, Y. Sakai, A. Morita, D. Kim, and Y. Ouchi, Bi-layering at Ionic Liquid Surfaces: A Sum-Frequency Generation Vibrational Spectroscopy- and Molecular Dynamics Simulation-based Study Phys. Chem. Chem. Phys., 22, 12565-12576 (2020)
49	T. Ishiyama, Existence of Weakly Interacting OH Bond at Air/Water Interface, J. Chem. Phys., 152, 134703 (10 pages) (2020)
48	T. Ishiyama and A. Morita, Nuclear Quantum Effect on the χ(2) Band Shape of Vibrational Sum Frequency Generation Spectra of Normal and Deuterated Water Surfaces, J. Phys. Chem. Lett., 10, 5070-5075 (2019)
47	K. Isoda, T. Ishiyama, Y. Mutoh, and D. Matsukuma, Stimuli-Responsive Room Temperature N-Heteroacene Liquid: In situ Observation of Self-Assembling Process and Its Multiple Properties, ACS Appl. Mater. Interfaces, 11, 12053-12062 (2019) [Selected as a supplementary cover art]
46	T. Sugimoto, Y. Otsuki, T. Ishiyama, A. Morita, K. Watanabe, and Y. Matsumoto, Topologically Disordered Mesophase at Topmost Surface of Crystalline Ice between 120 and 200 K, Phys. Rev. B (Rapid Communication), 99, 121402(R) (2019)
45	S. Kishinaka, A. Morita, and T. Ishiyama, Molecular Structure and Vibrational Spectra at Water/Poly(2-methoxyethylacrylate) and Water/Poly(methyl methacrylate) Interfaces : A Molecular Dynamics Simulation Study, J. Chem. Phys., 150, 044707 (15 pages) (2019)
44	L. Wang, L. Xin, T. Ishiyama, Q. Peng, S. Ye, and A. Morita, Microscopic Investigation of Ethylene Carbonate Interface: A Molecular Dynamics and Vibrational Spectroscopic Study, Acta Phys. Chim. Sin.,34, 1124-1135 (2018)
43	T. Ishiyama, S. Shirai, T. Okumura, and A. Morita, Molecular Dynamics Study of Structure and Vibrational Spectra at Zwitterionoic Lipid/Aqueous KCl, NaCl, and CaCl₂ Solution Interfaces, J. Chem. Phys., 148, 222801 (12 pages) (2018)
42	R. Kusaka, T. Ishiyama, S. Nihonyanagi, A. Morita, and T. Tahara, Structure at the Air/Water Interface in the Presence of Phenol: A Study by Heterodyne-Detected Vibrational Sum Frequency Generation and Molecular Dynamics Simulation, Phys. Chem. Chem. Phys., 20, 3002-3009 (2018) [Selected as a cover art]
41	Y. Otsuki, T. Sugimoto, T. Ishiyama, A. Morita, K. Watanabe, and Y. Matsumoto, Unveiling Subsurface Hydrogen-Bond Structure of Hexagonal Water Ice, Phys. Rev. B, 96, 115405 (14pages) (2017)
40	L. Wang, T. Ishiyama, and A. Morita, Theoretical Investigation of C-H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman and SFG Spectra of Ethanol, J. Phys. Chem. A, 121, 6701-6712 (2017)
39	L. Wang, T. Ishiyama, and A. Morita, Theoretical Investigation of C-H Vibrational Spectroscopy. 1. Modeling of Methyl and Methylene Groups of Ethanol with Different Conformers, J. Phys. Chem. A, 121, 6687-6700 (2017)
38	N. Yasoshima, M. Fukuoka, H. Kitano, S. Kagaya, T. Ishiyama, and M. Gemmei-Ide, Diffusion-Controlled Recrystallization of Water Sorbed into Poly(meth)acrylates Revealed by Variable Temperature Mid-infrared Spectroscopy and Molecular Dynamics Simulation, J. Phys. Chem. B, 121, 5133-5141 (2017)
37	K. Saito, Q. Peng, L. Qiao, L. Wang, T. Joutsuka, T. Ishiyama, S. Ye, and A. Morita, Th eoretical and Experimental Examination on SFG Polarization Analysis at Acetonitrile-Water Solution Surfaces, Phys. Chem. Chem. Phys., 19, 8941-8961 (2017)
36	M. A. Sánchez , T. Kling , T. Ishiyama , M.-J. van Zadel , P. J Bisson , M. Mezger , M. N. Jochum , J. D. Cyran , W. J. Smit , H. J Bakker , M. J. Shultz , A. Morita , D. Donadio , Y. Nagata , M. Bonn and E. H. G. Backus, Experimental and Theoretical Evidence for Bilayer-by-Bilayer Surface Melting of Crystalline Ice, Proc. Natl. Acad. Sci. USA, 114, 227-232 (2017)
35	A. Kundu, S. Tanaka, T. Ishiyama, M. Ahmed, K. Inoue, S. Nihonyanagi, H. Sawai, S. Yamaguchi, A. Morita, and T. Tahara, Bend Vibration of Surface Water Investigated by Heterodyne-Detected Sum Frequency Generation and Theoretical Study: Dominant Role of Quadrupole, J. Phys. Chem. Lett., 7, 2597-2601 (2016)
34	K. Inoue, T. Ishiyama, S. Nihonyanagi, S. Yamaguchi, A. Morita, and T. Tahara, Efficient Spectral Diffusion at the Air/Water Interface Revealed by Femtosecond Time-Resolved Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy, J. Phys. Chem. Lett., 7, 1811-1815 (2016)
33	T. Ishiyama, D. Terada, and A. Morita, Hydrogen-Bonding Structure at Zwitterionic Lipid/Water Interface, J. Phys. Chem. Lett., 7, 216-220 (2016)
32	T. Iwahashi, T. Ishiyama, Y. Sakai, A. Morita, D. Kim, and Y. Ouchi, Liquid/Liquid Interface Layering of 1-butanol and [bmim]PF₆ Ionic Liquid: A Nonlinear Vibrational Spectroscopy and Molecular Dynamics Simulation Study, Phys. Chem. Chem. Phys., 17, 24587-24593 (2015) [Selected as a cover art]
31	T. Ishihara, T. Ishiyama and A. Morita, Surface Structure of Methanol/Water Solutions via Sum-Frequency Orientational Analysis and Molecular Dynamics Simulation, J. Phys. Chem. C , 119, 9879-9889 (2015)
30	T. Ishiyama, A. Morita, and T. Tahara, Molecular Dynamics Study of Two-Dimensional Sum Frequency Generation Spectra at Vapor/Water Interface, J. Chem. Phys., 142, 212407 (13 pages) (2015)
29	T. Ishiyama and A. Morita, A Direct Evidence of Vibrationally Delocalized Response at Ice Surface, J. Chem. Phys., 141, 18C503 (2014)
28	T. Imamura, T. Ishiyama, and A. Morita, Molecular Dynamics Analysis of NaOH Aqueous Solution Surface and the Sum Frequency Generation Spectra: Is Surface OH^- Detected by SFG Spectroscopy?, J. Phys. Chem. C, 118, 29017-29027 (2014)
27	S. Sakaguchi, T. Ishiyama, and A. Morita, Theory and Efficient Computation of Differential Vibrational Spectra, J. Chem. Phys., 140, 144109 (13 pages) (2014)
26	T. Ishiyama, S. Fujikawa, T. Kurz, and W. Lauterborn, Nonequilibrium Kinetic Boundary Condition at the Vapor-Liquid Interface of Argon, Phys. Rev. E, 88, 042406 (16pages) (2013).
25	A. Yamakata, E. Soeta, T. Ishiyama, M. Osawa, and A. Morita, Real-Time Observation of the Destruction of Hydration Shells, J. Am. Chem. Soc., 135, 15033-15039 (2013)
24	D. Suzuoka, H. Takahashi, T. Ishiyama, and A. Morita, 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, J. Chem. Phys., 137, 214503 (10 pages) (2012)
23	T. Ishiyama, H. Takahashi, and A. Morita, Origin of Vibrational Spectroscopic Response at Ice Surface, J. Phys. Chem. Lett., 3, 3001-3006 (2012)
22	T. Ishiyama, Y. Sato, and A. Morita, Interfacial Structures and Vibrational Spectra at Liquid/Liquid Boundaries: Molecular Dynamics Study of Water/Carbon Tetrachloride and Water/1,2-Dichloroethane Interfaces, J. Phys. Chem. C, 116, 21439-21446 (2012)
21	T. Ishiyama, H. Takahashi, and A. Morita, Molecular Dynamics Simulations of Surface-Specific Bonding of the Hydrogen Network of Water: A Solution to the Low Sum-Frequency Spectra, Phys. Rev. B, 86, 035408 (10pages) (2012)
20	T. Kawaguchi, K. Shiratori, Y. Henmi, T. Ishiyama, and A. Morita, Mechanisms of Sum Frequency Generation from Liquid Benzene: Symmetry Breaking at Interface and Bulk Contribution, J. Phys. Chem. C, 116, 13169-13182 (2012)
19	T. Imamura, Y. Mizukoshi, T. Ishiyama, and A. Morita, Surface Structures of NaF and Na2SO4 Aqueous Solutions: Specific Effects of Hard Ions on Surface Vibrational Spectra, J. Phys. Chem. C, 116, 11082-11090 (2012)
18	N. Kikkawa, T. Ishiyama, and A. Morita, Molecular Dynamics Study of Phase Transfer Catalyst for Ion Transfer through Water-Chloroform Interface, Chem. Phys. Lett., 534, 19-22 (2012)
17	T. Ishiyama, H. Takahashi, and A. Morita, Vibrational Spectrum at Water Surface: A Hybrid Quantum Mechanics/Molecular Mechanics Molecular Dynamics Approach, J. Phys. Condens. Matter, 24, 124107 (7 pages) (2012)
16	T. Iwahashi, Y. Sakai, D. Kim, T. Ishiyama, A. Morita, and Y. Ouchi, Nonlinear Vibrational Spectroscopic Studies on the Ionic Liquid([Cnmim]TFSA (n=4,8))/Water Interfaces, Faraday Discuss., 154, 289-301 (2012)
15	T. Ishiyama, A. Morita, and T. Miyamae, Surface Structure of Sulfuric Acid Solution Relevant to Sulfate Aerosol: Molecular Dynamics Simulation Combined with Sum Frequency Generation Measurement, Phys. Chem. Chem. Phys., 13, 20965-20973 (2011)
14	S. Nihonyanagi, T. Ishiyama, T-K. Lee, S. Yamaguchi, M. Bonn, A. Morita, and T. Tahara, Unified Molecular View of Air/Water Interface Based on Experimental and Theoretical χ<sup>(2)</sup> Spectra of Isotopically Diluted Water Surface, J. Am. Chem. Soc., 133, 16875-16880 (2011)
13	T. Ishiyama and A. Morita, Molecular dynamics simulation of sum frequency generation spectra of aqueous sulfuric acid solution, J. Phys. Chem. C, 115, 13704-13716 (2011)
12	T. Ishiyama, V. V. Sokolov, and A. Morita, Molecular dynamics simulation of liquid methanol. II. Unified assignment of infrared, raman, and sum frequency generation vibrational spectra in methyl C-H stretching region, J. Chem. Phys., 134, 024509 (11 pages) (2011)
11	T. Ishiyama, V. V. Sokolov, and A. Morita, Molecular dynamics simulation of liquid methanol. I. Molecular modeling including C-H vibration and fermi resonance, J. Chem. Phys., 134, 024510 (18 pages) (2011)
10	T. Ishiyama and A. Morita, Analysis of Anisotropic Local Field in Sum Frequency Generation Spectroscopy with the Charge Response Kernel Water Model, J. Chem. Phys., 131, 244714 (17 pages) (2009)
9	T. Ishiyama and A. Morita, Vibrational Spectroscopic Response of Intermolecular Orientational Correlation at Water Surface, J. Phys. Chem. C (Letter), 113, 16299-16302 (2009)
8	A. Morita and T. Ishiyama, Recent Progress in Theoretical Analysis of Vibrational Sum Frequency Generation Spectroscopy, Phys. Chem. Chem. Phys., 10, 5801-5816 (2008) [Selected as a cover art]
7	T. Ishiyama and A. Morita, Molecular Dynamics Analysis of Interfacial Structures and Sum Frequency Generation Spectra of Aqueous Hydrogen Halide Solutions, J. Phys. Chem. A, 111, 9277-9285 (2007)
6	T. Ishiyama and A. Morita, Molecular Dynamics Study of Gas-Liquid Aqueous Sodium Halide Interfaces II. Analysis of Vibrational Sum Frequency Generation Spectra, J. Phys. Chem. C, 111, 738-748 (2007)
5	T. Ishiyama and A. Morita, Molecular Dynamics Study of Gas-Liquid Aqueous Sodium Halide Interfaces I. Flexible and Polarizable Molecular Modeling and Interfacial Properties, J. Phys. Chem. C, 111, 721-737 (2007)
4	T. Ishiyama and A. Morita, Intermolecular Correlation Effect in Sum Frequency Generation Spectroscopy of Electrolyte Aqueous Solution, Chem. Phys. Lett., 431, 78-82 (2006)
3	T. Ishiyama, T. Yano, and S. Fujikawa, Kinetic Boundary Condition at a Vapor-Liquid Interface, Phys. Rev. Lett., 95, 084504 (2005)
2	T. Ishiyama, T. Yano, and S. Fujikawa, Molecular Dynamics Study of Kinetic Boundary Condition at an Interface between a Polyatomic Vapor and Its Condensed Phase, Phys. Fluids, 16, 4713-4726 (2004)
1	T. Ishiyama, T. Yano, and S. Fujikawa, Molecular Dynamics Study of Kinetic Boundary Condition at an Interface between Argon Vapor and Its Condensed Phase, Phys. Fluids, 16, 2899-2906 (2004)

Reviews

12	石山達也, 田原太平, 森田明弘, "水の表面で進む特異な光化学反応 ― 超高速分光と理論計算による解明" 化学, 79, 70-71 (2024)
11	松林伸幸, 石山達也, 泰岡顕治, 尾形修司, 藤本和士, "「富岳」成果創出加速プログラム「環境適合型機能性化学品」" 分子シミュレーション学会アンサンブル, 24, No.1, 22-31 (2022)
10	改訂六版化学便覧基礎編日本化学会編, 丸善出版 (分担執筆 17.1.3 分子シミュレーション, pp. 1263-1265) (2021)
9	八十島亘宏，石山達也，源明誠， "温度可変中赤外分光法と分子動力学シミュレーションを用いた高分子中の水の再結晶化メカニズムの解析" 分子シミュレーション学会アンサンブル, 22, No.4, 304-309 (2020)
8	杉本敏樹，石山達也， "和周波発生振動分光計測と分子シミュレーションからみる氷表面の分子構造" 分子シミュレーション学会アンサンブル, 21, No.3, 177-184 (2019)
7	T. Ishiyama and A. Morita, Computational Analysis of Vibrational Sum Frequency Generation Spectroscopy Annu. Rev. Phys. Chem., 68, 1-22 (2017)
6	石山達也 "液体界面の構造，分光，輸送の理論研究" Mol. Sci., 9, A0076 (2015)
5	石山達也，藤川重雄 "エアロゾル粒子表面と気泡壁での蒸発・凝縮" ながれ, 34, 41-46 (2015)
4	石山達也，藤川重雄 "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" ながれ, 33, 299-306 (2014)
3	T. Ishiyama, T. Imamura, and A. Morita, Theoretical Studies of Structures and Vibrational Sum Frequency Generation Spectra at Aqueous Interfaces, Chem. Rev., 114, 8447-8470 (2014)
2	石山達也， "氷表面から発生する振動スペクトル応答の起源：分子動力学シミュレーションとQM/MM計算から得られる知見" 分子シミュレーション学会アンサンブル, 15, No.3, 179-185 (2013)
1	石山達也， "表面分子が描く和周波発生スペクトル：イオンは水溶液界面で安定に存在するか？" 分子シミュレーション学会アンサンブル, 9, No.1, 21-25 (2007)

Proceedings

4	T. Ishiyama, T. Yano, and S. Fujikawa, Molecular dynamics study on the evaporation part of the kinetic boundary condition at the interface between water and water vapor, The 24th International Symposium on Rarefied Gas Dynamics, AIP Conference Proceedings Volume 762, Issue 1, pp.491-496.
3	T. Ishiyama, T. Yano, and S. Fujikawa, Molecular Dynamics Study of Kinetic Boundary Condition at a Vapor-liquid Interface for Methanol, The International Conference on Multiphase Flow, Yokohama, (2004).
2	T. Ishiyama, T. Yano, and S. Fujikawa, Molecular Dynamics Study of Kinetic Boundary Condition at a Vapor-liquid Interface of Methanol, The 15th International Symposium on Transport Phenomena, Thailand, (2004).
1	T. Ishiyama, T. Yano, and S. Fujikawa, Determination of Condensation Coefficient and Boundary Condition for Kinetic Theory of Gases by Molecular Dynamics Simulations of Evaporation of Argon into Vacuum, The 4th ASME/FED & JSME Joint Fluids Engineering Conference, USA, (2003).

Papers

Reviews

Proceedings

Cover Article of Our Papers