[Publication_e] of [計算物理化学]

Papers

45	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 submitted for publication
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.,Vol.34, (2018), pp.1-12.
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 The Journal of Chemical Physics, Vol.148, (2018), p.222801 (12 pages).
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 Physical Chemistry Chemical Physics, Vol.20, (2018), pp.3002-3009.
41	Y. Otsuki, T. Sugimoto, T. Ishiyama, A. Morita, K. Watanabe, and Y. Matsumoto Unveiling Subsurface Hydrogen-Bond Structure of Hexagonal Water Ice Physical Reveiw B, Vol.96, p.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 The Journal of Physical Chemistry A, Vol.121, (2017), pp.6701-6712.
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 The Journal of Physical Chemistry A, Vol.121, (2017), pp.6687-6700.
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 The Journal of Physical Chemistry B , Vol.121, (2017), pp.5133-5141.
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 Physical Chemistry Chemical Physics, Vol.19, (2017), pp.8941-8961.
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 Proceedings of the National Academy of Sciences of the United States of America, Vol. 114, (2017), pp.227-232
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 The Journal of Physical Chemistry Letters, Vol.7, (2016), pp.2597-2601.
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 The Journal of Physical Chemistry Letters, Vol.7, (2016), pp.1811-1815.
33	T. Ishiyama, D. Terada, and A. Morita, Hydrogen-Bonding Structure at Zwitterionic Lipid/Water Interface, The Journal of Physical Chemistry Letters, Vol.7, (2016), pp.216-220.
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., Vol.17, (2015), pp.24587-24593.
31	T. Ishihara, T. Ishiyama and A. Morita Surface Structure of Methanol/Water Solutions via Sum-Frequency Orientational Analysis and Molecular Dynamics Simulation The Journal of Physical Chemistry C , Vol.119, (2015), pp.9879-9889.
30	T. Ishiyama, A. Morita, and T. Tahara Molecular Dynamics Study of Two-Dimensional Sum Frequency Generation Spectra at Vapor/Water Interface The Journal of Chemical Physics, Vol.142, (2015), p.212407 (13 pages).
29	T. Ishiyama and A. Morita A Direct Evidence of Vibrationally Delocalized Response at Ice Surface The Journal of Chemical Physics, Vol.141, (2014), p.18C503.
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? The Journal of Physical Chemistry C, Vol.118, (2014), pp.29017-29027.
27	S. Sakaguchi, T. Ishiyama, and A. Morita, Theory and Efficient Computation of Differential Vibrational Spectra, The Journal of Chemical Physics, Vol.140, (2014), p.144109 (13 pages).
26	T. Ishiyama, S. Fujikawa, T. Kurz, and W. Lauterborn, Nonequilibrium Kinetic Boundary Condition at the Vapor-Liquid Interface of Argon, Physical Review E, Vol.88, p.042406 (16pages) (2013).
25	A. Yamakata, E. Soeta, T. Ishiyama, M. Osawa, and A. Morita, Real-Time Observation of the Destruction of Hydration Shells, The Journal of the American Chemical Society, Vol.135, Iss.40, (2013), pp.15033-15039.
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, The Journal of Chemical Physics, Vol.137, (2012), p.214503 (10 pages).
23	T. Ishiyama, H. Takahashi, and A. Morita, Origin of Vibrational Spectroscopic Response at Ice Surface, The Journal of Physical Chemistry Letters, Vol.3, (2012), pp.3001-3006.
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, The Journal of Physical Chemistry C, Vol.116, Iss.40, (2012), pp.21439-21446.
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, Physical Review B, Vol.86, p.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, The Journal of Physical Chemistry C, Vol.116, Iss.24, (2012), pp.13169-13182.
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, The Journal of Physical Chemistry C, , Vol.116, Iss.20, (2012), pp.11082-11090.
18	N. Kikkawa, T. Ishiyama, and A. Morita, Molecular Dynamics Study of Phase Transfer Catalyst for Ion Transfer through Water-Chloroform Interface, Chemical Physics Letters, Vol.534, (2012), pp.19-22.
17	T. Ishiyama, H. Takahashi, and A. Morita, Vibrational Spectrum at Water Surface: A Hybrid Quantum Mechanics/Molecular Mechanics Molecular Dynamics Approach, The Journal of Physics: Condensed Matter, Vol.24, (2012), p.124107 (7 pages).
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 Discussions, Vol.154, (2012), pp.289-301.
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, Physical Chemistry Chemical Physics, Vol.13, (2011), pp.20965-20973.
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, The Journal of the American Chemical Society, Vol.133, Iss.42, (2011), pp.16875-16880.
13	T. Ishiyama and A. Morita, Molecular dynamics simulation of sum frequency generation spectra of aqueous sulfuric acid solution, The Journal of Physical Chemistry C, Vol.115, Iss.28, (2011), pp.13704-13716.
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, The Journal of Chemical Physics, Vol.134, (2011), p.024509 (11 pages).
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, The Journal of Chemical Physics, Vol.134, (2011), p.024510 (18 pages).
10	T. Ishiyama and A. Morita, Analysis of Anisotropic Local Field in Sum Frequency Generation Spectroscopy with the Charge Response Kernel Water Model, The Journal of Chemical Physics, Vol.131, (2009), p.244714 (17 pages).
9	T. Ishiyama and A. Morita, Vibrational Spectroscopic Response of Intermolecular Orientational Correlation at Water Surface, The Journal of Physical Chemistry C (Letter), Vol.113, Iss.37, (2009), pp.16299-16302.
8	A. Morita and T. Ishiyama, Recent Progress in Theoretical Analysis of Vibrational Sum Frequency Generation Spectroscopy, Physical Chemistry Chemical Physics, Vol.10, Iss.38, (2008), pp.5801-5816.
7	T. Ishiyama and A. Morita, Molecular Dynamics Analysis of Interfacial Structures and Sum Frequency Generation Spectra of Aqueous Hydrogen Halide Solutions, The Journal of Physical Chemistry A, Vol.111, Iss.38, (2007), pp.9277-9285.
6	T. Ishiyama and A. Morita, Molecular Dynamics Study of Gas-Liquid Aqueous Sodium Halide Interfaces II. Analysis of Vibrational Sum Frequency Generation Spectra, The Journal of Physical Chemistry C, Vol.111, Iss.2, (2007), pp.738-748.
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, The Journal of Physical Chemistry C, Vol.111, Iss.2, (2007), pp.721-737.
4	T. Ishiyama and A. Morita, Intermolecular Correlation Effect in Sum Frequency Generation Spectroscopy of Electrolyte Aqueous Solution, Chemical Physics Letters, Vol.431, (2006), pp.78-82.
3	T. Ishiyama, T. Yano, and S. Fujikawa, Kinetic Boundary Condition at a Vapor-Liquid Interface, Physical Review Letters, Vol.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, Physics of Fluids, Vol.16, No.12, (2004), pp.4713-4726.
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, Physics of Fluids, Vol.16, No.8, (2004), pp.2899-2906.

Review

2	T. Ishiyama and A. Morita, Computational Analysis of Vibrational Sum Frequency Generation Spectroscopy The Annual Review of Physical Chemistry, in press
1	T. Ishiyama, T. Imamura, and A. Morita, Theoretical Studies of Structures and Vibrational Sum Frequency Generation Spectra at Aqueous Interfaces, Chemical Reviews , Vol.114, pp.8447-8470 (2014).

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).