Recent papers . . . . . . . .
  1. S. Fujiwara, H. Nakamura, H. Li, H. Miyanishi, T. Mizuguchi, T. Yasunaga, T. Otsuka, Y. Hatano, and S. Saito,
    Computational strategy for studying structural change of tritium-substituted macromolecules by a beta decay to helium-3, Journal of Advanced Simulation in Science and Engineering, (in press).
  2. T. L. C. Jansen, S. Saito, J. Jeon, and M. Cho,
    Theory of coherent two-dimensional vibrational spectroscopy, J. Chem. Phys. (Perspective) 150, 100901 (17 pages) (2019).
  3. S. Saito and B. Bagchi,
    Thermodynamic picture of vitrification of water through complex specific heat and entropy: A journey through "No Man's Land", J. Chem. Phys. 150, 054502 (14 pages) (2019).
    This article is selected as the Featured Article.
  4. T. Mori and S. Saito,
    Conformational excitation and non-equilibrium transition facilitate enzymatic reactions: Application to Pin1 peptidyl-prolyl isomerase, J. Phys. Chem. Lett. 10, 474-480 (2019).
    This article is selected as the supplementary journal cover.

  5. K. Shiraga, K. Tanaka, T. Arikawa, S. Saito, and Y. Ogawa,
    Reconsideration of the relaxational and vibrational line shapes of liquid water based on ultrabroadband dielectric spectroscopy, Phys. Chem. Chem. Phys. 20, 26200-26209 (2018).
    This article is selected as a 2018 PCCP HOT Articles.
  6. S. Saito, B. Bagchi, and I. Ohmine,
    Crucial role of fragmented and isolated defects in persistent relaxation of deeply supercooled water, J. Chem. Phys. 149, 124504 (8 pages) (2018).
  7. M. Okuda, M. Higashi, K. Ohta, S. Saito, and K. Tominaga,
    Theoretical investigation on vibrational frequency fluctuations of SCN-derivatized vibrational probe molecule in water, Chem. Phys., 512, 82-87 (2018).
  8. M. Kalathingal, T. Sumikama, T. Mori, S. Oiki, and S. Saito,
    Structure and dynamics of solvent molecules inside Polytheonamide B channel in different environments: A molecular dynamics study, Phys. Chem. Chem. Phys. 20, 3334-3348 (2018).

  9. M. Okuda, M. Higashi, K. Ohta, S. Saito, and K. Tominaga,
    Vibrational frequency fluctuations of ionic vibrational probe in water: theoretical study with molecular dynamics simulation, Chem. Phys. Lett., 683, 547-552 (2017).

  10. T. Mori and S. Saito,
    Molecular Mechanism Behind the Fast Folding/Unfolding Transitions of Villin Headpiece Subdomain: Hierarchy and Heterogeneity, J. Phys. Chem. B 120, 11683-11691 (2016).
  11. M. Higashi and S. Saito,
    Quantitative Evaluation of Site Energies and Their Fluctuations of Pigments in the Fenna-Matthews-Olson Complex with an Efficient Method for Generating a Potential Energy Surface, J. Chem. Theor. Comput. 12, 4128-4137 (2016).

  12. J. Abe, T. Hiyama, A. Mukaiyama, S. Son, T. Mori, S. Saito, M. Osako, J. Wolanin, E. Yamashita, T. Kondo, and S. Akiyama,
    Atomic-Scale Origins of Slowness in the Cyanobacterial Circadian Clock, Science 349, 312 (2015).
  13. S. Imoto, S. S. Xantheas, and S. Saito,
    Ultrafast Dynamics of Liquid Water: Energy Relaxation and Transfer Processes of the OH Stretch and the HOH Bend, J. Phys. Chem. B 119, 11068-11078 (2015).
  14. J. Ono, S. Takada, and S. Saito,
    Couplings between hierarchical conformational dynamics from multi-time correlation functions and two-dimensional lifetime spectra: Application to adenylate kinase, J. Chem. Phys., Special Topic: Multidimensional Spectroscopy, 142, 212404 (13 pages) (2015).
  15. T. Mori and S. Saito,
    Dynamic heterogeneity in the folding/unfolding transitions of FiP35, J. Chem. Phys. 142, 135101 (7 pages) (2015).

  16. M. Higashi, T. Kosugi, S. Hayashi, and S. Saito,
    Theoretical Study on Excited States of Bacteriochlorophyll a in Solutions with Density Functional Assessment, J. Phys. Chem. B, 118, 10906-10918 (2014).

  17. T. Sumikama, S. Saito, and I. Ohmine, Mechanism of ion permeation through a model channel: Roles of energetic and entropic contributions, J. Chem. Phys., 139, 165106 (2013).
  18. K. Kim, S. Saito, K. Miyazaki, G. Biroli, and D. R. Reichman,
    Dynamic Length Scales in Glass-Forming Liquids: An Inhomogeneous Molecular Dynamics Simulation Approach, J. Phys. Chem. B, 117 , 13259–13267 (2013).
  19. S. Imoto, S. Xantheas, and S. Saito,
    Ultrafast dynamics of liquid water: Frequency fluctuations of the OH stretch and the HOH bend, J. Chem. Phys., 139, 044503 (2013).
  20. S. Saito, I. Ohmine, and B. Bagchi,
    Frequency dependence of specific heat in supercooled liquid water and emergence of correlated dynamics, J. Chem. Phys., 138, 094503 (7 pages) (2013).
    This manuscript is one of "The Most-Accessed Articles in Liquids, Glasses, and Crystals" in J. Chem. Phys.
  21. S. Imoto, S. Xantheas, and S. Saito,
    Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice, J. Chem. Phys., 138, 054506 (8 pages) (2013).
    This manuscript is one of "The Most-Accessed Articles in Liquids, Glasses, and Crystals" in J. Chem. Phys.
  22. M. Higashi, S. Hirai, M. Banno, K. Ohta, S. Saito, and K. Tominaga,
    Theoretical and experimental studies on vibrational energy relaxation of the CO stretching mode of acetone in alcohol solutions, J. Phys. Chem. B, (Paul F. Barbara Memorial Issue) 117, 4723-4731 (2013) (invited).
  23. K. Kim and S. Saito,
    Multiple Length and Time Scales of Dynamic Heterogeneities in Model Glass-Forming Liquids: A Systematic Analysis of Multi-Point and Multi-Time Correlations, J. Chem. Phys., Special Topic: Glass Transition, 138, 12A506 (12 pages) (2013) (invited).
    This manuscript is one of "The most-accessed articles from Q1 2013" in J. Chem. Phys.
  24. T. Yagasaki and S. Saito,
    Fluctuations and Relaxation Dynamics of Liquid Water Revealed by Linear and Nonlinear Spectroscopy, Annu. Rev. Phys. Chem. 64, 55-75 (2013) (invited).

  25. K. Ohta, J. Tayama, S. Saito, and K. Tominaga,
    Vibrational Frequency Fluctuation of Ions in Aqueous Solutions Studied by Three-Pulse Infrared Photon Echo Method, Acc. Chem. Res. 45, 1982 (2012) (invited).
  26. N. Yamamoto, O. Kambara, K. Yamamoto, A. Tamura, S. Saito, and K. Tominaga,
    Temperature and Hydration Dependence of Low-Frequency Spectra of Poly-L-Glutamic Acid with Different Secondary Structures Studied by Terahertz Time-Domain Spectroscopy, Soft Matter, 8, 1997-2006 (2012).

  27. T. Yagasaki and S. Saito,
    Energy Relaxation of Intermolecular Motions in Supercooled Water and Ice: A Molecular Dynamics Study, J. Chem. Phys. 135, 244511 (2011).
  28. J. Liu, W. H. Miller, G. S. Fanourgakis, S. S. Xantheas, S. Imoto, and S. Saito,
    Insights in Quantum Dynamical Effects in the Infrared Spectroscopy of Liquid Water from a Semiclassical Study with an Ab Initio-Based Flexible and Polarizable Force Field, J. Chem. Phys. 135, 244503 (14 pages)(2011).
  29. M. Higashi and S. Saito, Direct Simulation of Excited-State Intramolecular Proton Transfer and Vibrational Coherence of 10-Hydroxybenzo[h]quinoline in Solution, J. Phys. Chem. Letters 2, 2366-2371 (2011).
  30. S. Yamaguchi, K. Tominaga, and S. Saito, Intermolecular Vibrational Mode of the Benzoic Acid Dimer in Solution Observed by Terahertz Time-Domain Spectroscopy, Phys. Chem. Chem. Phys. 13, 14742-14749 (2011).
  31. K. Kim, K. Miyazaki, and S. Saito,
    Slow dynamics, dynamic heterogeneities, and fragility of supercooled liquids confined in random media, J Phys. Cond. Matt. 23, 234123 (2011).
  32. T. Yagasaki and S. Saito,
    A Novel Method for Analyzing Energy Relaxation in Condensed Phases Using Nonequilibrium Molecular Dynamics Simulations: Application to the Energy Relaxation of Intermolecular Motions in Liquid Water, J. Chem. Phys. 134, 184503 (9 pages) (2011).
    This paper was selected in "Virtual Journal of Biological Physics Research" 21 (10) (2011).

  33. K. Kim and S. Saito,
    Hidden Slow Time Scale of Crrelated Motions in Supercooled Liquids: Multi-Time Correlation Function Approach, J. Non-Crystalline. Solids 357, 371-375 (2010).
  34. T. Yagasaki, S. Saito, and I. Ohmine,
    Effects of Nonadditive Interactions on Ion Solvation at the Water/Vapor Interface: A Molecular Dynamics Study, J. Phys. Chem. A 114, 12573-12584 (2010).(invited)
  35. C. Kobayashi and S. Saito,
    Relation between conformational heterogeneity and reaction cycle of Ras: Molecular simulation of Ras, Biophys. J., 99, 3726-3734 (2010).
  36. K. Kim, K. Miyazaki, and S. Saito,
    Molecular dynamics studies of slow dynamics in random media: Type A-B and reentrant transitions, Eur. Phys. J. Special Topics., 189, 135-139 (2010).
  37. K. Kim and S. Saito,
    Role of the Lifetime of Dynamic Heterogeneity in the Frequency Dependent Stokes-Einstein Relation of Supercooled Liquids, J. Phy. Soc. Jpn., 79, 093601 (4 pages) (2010).
  38. K. Kim and S. Saito,
    Multi-Time Density Correlation Functions in Glass-Forming Liquids: Probing Dynamical Heterogeneity and its Lifetime, J. Chem. Phys. 133, 044511 (10 pages) (2010).
  39. J. Tayama, A. Ishihara, M. Banno, K. Ohta, S. Saito, and K. Tominaga,
    Temperature Dependence of Vibrational Frequency Fluctuation of N3- in D2O, J. Chem. Phys. 133, 014505 (11 pages) (2010).

  40. K. Kim, K. Miyasaki, and S. Saito,
    Slow Dynamics in Random Media: Crossover from Glass to Localization Transition, Europhys. Lett. 88, 36002 (5 pages) (2009).
  41. T. Yagasaki, J. Ono, and S. Saito,
    Ultrafast Energy Relaxation and Anisotropy Decay of the Librational Motion in Liquid Water: A Molecular dynamics Study, J. Chem. Phys. 131, 164511 (11 pages) (2009).
    This paper was selected in "Virtual Journal of Biological Physics Research" 18 (9) (2009).
    This paper was selected in "Virtual Journal of Ultrafast Science" 8 (11) (2009).

  42. K. Kim and S. Saito,
    Multiple Time Scales Hidden in Heterogeneous Dynamics of Glass-Forming Liquids, Phys. Rev. E 79, 060501(R) (4 pages) (2009).
  43. T. Yagasaki and S. Saito,
    Molecular Dynamics Simulation of Nonlinear Spectroscopies of Intermolecular motions in liquid water,, Acc. Chem. Res. 42, 1250-1258 (2009).(invited)
  44. A. Furukawa, K. Kim, S. Saito, and H. Tanaka,
    Anisotropic Cooperative Structural Rearrange-ments in Sheared Supercooled Liquids, Phys. Rev. Lett. 102, 016001 (4 pages) (2009).

  45. T. Yagasaki and S. Saito,
    Ultrafast Intermolecular Dynamics of Liquid Water: A Theoretical Study on Two-dimensional Infrared spectroscopy, J. Chem. Phys. 128, 154521 (7 pages) (2008)
    This paper was selected in "Virtual Journal of Biological Physics Research" 15 (9) 2008.
    This paper was selected in "Virtual Journal of Ultrafast Science" 7 (5) 2008.


  46. M. Kamiya, S. Saito and I. Ohmine,
    Proton Transfer and Associated Molecular Rearrangements in Photocycle of Photoactive Yellow Protein; Role of Water Molecular Migration on Proton Transfer Reaction, J. Phys. Chem. B 111, 2948-2956 (2007)

  47. T. Sumikama, S. Saito, and I. Ohmine,
    Mechanism of Ion Permeation in Model Channel; Free Energy Surface and Dynamics of K+ Ion Transport in Anion-Doped Carbon Nanotube, J. Phys. Chem. B 110, 20671-20677 (2006)
  48. S. Saito and I.Ohmine,
    Fifth-Order Two-Dimensional Raman Spectroscopy of Liquid Water, Crystalline Ice Ih and Amorphous Ices: Sensitivity to Anharmonic Dynamics and Local Hydrogen Bond Network Structure, J. Chem. Phys. 125, 084506 (12 pages) (2006).
    This paper was selected in "Virtual Journal of Biological Physics Research" 12 (5) 2006.
    This paper was selected in "Virtual Journal of Ultrafast Science" 5 (9) 2006.

  49. A. Shudo, K. Ichiki, and S. Saito,
    Origin of slow relaxation in liquid water dynamics: A possible scenario for the presence of bottleneck in phase space, Europhys. Lett. 73, 826-832 (2006).

  50. T. Yagasaki, K. Iwahashi, S. Saito, and I. Ohmine,
    A Theoretical Study on Anomalous Temperature Dependence of pKw of Water, J. Chem. Phys. 122, 144504 (9 pages) (2005).
  51. T. Uemura, S. Saito, Y. Mizutani, and K. Tominaga,
    Isotope Dilution Effects on the Hydroxyl Strech Bands of Alchols, Mol. Phys. 103(1), 37-44 (2005).

  52. A.Shudo and S.Saito,
    Slow Relaxation in Hamiltonian Systems with Internal Degrees of Freedom, Adv. Chem. Phys. 130, 375-421, (2005).

  53. S. Saito and I. Ohmine,
    Off-resonant two-dimensio,nal fifth-order Raman spectroscopy of liquid CS2: Detection of anharmonic dynamics J. Chem. Phys. 119(17), 9073-9087 (2003)
    This paper was selected in "Virtual Journal of Ultrafast Science" 2 (12) 2003.
  54. K.Ohta, H.Maekawa, S.Saito, and K.Tominaga,
    Probing the Spectral Diffusion of Vibrational Transitions of OCN- and SCN- in Methanol by Three-Pulse Infrared Photon Echo Spectroscopy, J. Phys. Chem. A 107(30), 5643-5649 (2003)

  55. T. Yagasaki, S. Saito, and I. Ohmine,
    A Theoretical Study on Decomposition of Formic Acid in Sub- and Super-Critical Water, J. Chem. Phys. 117(16), 7631-7639 (2002).
  56. S. Saito and I. Ohmine,
    Off-Resonant Fifth-Order Response Function for Two-Dimensional Raman Spectroscopy of Liquid CS2 and H2O, Phys. Rev. Lett., 88(20), 207401 (4 pages) (2002)
  57. M. Matsumoto, S. Saito, and I. Ohmine,
    Molecular Dynamics Simulation of the Ice Nucleation and Growth Process Leading to Water Freezing, Nature, 416 409-413 (2002)

  58. C. Kobayashi, S. Saito, and I. Ohmine,
    Mechanism of Proton Transfer in Ice II; Hydration, Modes, and Transport, J. Chem. Phys. 115(8) 4742-4749 (2001)

  59. C. Kobayashi, S. Saito, and I. Ohmine,
    Mechanism of Fast Proton Transfer in Ice; Potential Energy Surface and Reaction Coordinate Analysis, J. Chem. Phys. 113(20) 9090-9100 (2000)

  60. I. Ohmine and S. Saito,
    Water Dynamics; Fluctuation, Relaxation, and Chemical Reactions in Hydrogen Bond Network Rearrangement, Acc. Chem. Res.32(9), 741-749 (1999)
  61. S. Saito, M. Matsumoto, and I. Ohmine,
    Water Dynamics; Fluctuation, Relaxation, and Chemical Reaction, Adv. Classical Trajectory Methods 4, 105 (1999)

  62. A. Baba, J. Tanaka, S. Saito, M. Matsumoto, and I. Ohmine,
    Global potential energy surfaces of water clusters; Reaction coordinate and annealing analyses, J. Mol. Liquids 77, 95-103 (1998)
  63. S. Saito and I. Ohmine,
    Off-Resonant Fifth Order Nonlinear Response of Water and CS2: Analysis Based on Normal Modes, J. Chem. Phys. 108(1), 240-251 (1998).

  64. S. Saito and I. Ohmine,
    Third Order Nonlinear Response of Liquid Water, J. Chem. Phys. 106(12), 4889-4893 (1997).
  65. A. Baba, Y. Hirata, S. Saito, I. Ohmine, and D. J. Wales,
    Fluctuation, Relaxation and Rearrangement Dynamics of a Model (H2O)20 Cluster: Non-statistical Dynamical Behavior, J. Chem. Phys. 106(8), 3329-3337 (1997) .

  66. C. Kobayashi, K. Iwahashi, S. Saito, and I. Ohmine,
    Dynamics of proton attachment to water cluster: Proton transfer, evaporation, and relaxation, J. Chem. Phys. 105(15), 6358-6366 (1996).

  67. S. Saito and I. Ohmine,
    Translational and orientational dynamics of a water cluster (H2O) 108 and liquid water: Analysis of neutron scattering and depolarized light scattering, J. Chem. Phys. 102(9), 3566-3579 (1995).

  68. S. Saito and I. Ohmine,
    Dynamics and relaxation of an intermediate size water cluster (H2O) 108, J. Chem. Phys. 101(7), 6063-60775 (1994).
  69. M. Cho, G. R. Fleming, S. Saito, I. Ohmine, and R. M. Stratt,
    Instatntaneous normal mode of liquid water, J. Chem. Phys. 100(9), 6672-6683 (1994).

  70. H. Nakatsuji and S. Saito,
    Excited and Ionized States of RuO4 and OsO4 Studied by SAC and SAC-CI Theories, Int. J. Quantm Chem.39(1), 93-113 (1991)

  71. H. Nakatsuji, M. Sugimoto, and S. Saito,
    Electronic Origin of 95Mo NMR Chemical-Shift in Molybdenum Complexes Relationship between Excitation energy and Chemical-Shift, Inorg. Chem.99(17), 3095-3097 (1990)
  72. H. Nakatsuji and S. Saito,
    Theoretical Study for the Excited States of MoO42- (n=0-4) and MoSe42-, J. Chem. Phys.93(3), 1865-1875 (1990)

Proceedings and Books
  1. M. Okuda, M. Higashi, K. Ohta, S. Saito and K. Tominaga,
    Vibrational Frequency Fluctuations of Solutes in Water Studied by Two-dimensional Infrared Spectroscopy, Proceedings of 14th DAE-BRNS Biennial Trombay Symposium on Radiation & Photochemistry (TSRP-2018), IT-17 (2018).

  2. K. Ohta, J. Tayama, S. Saito, and K. Tominaga,
    Solvation Dynamics of Vibrational State in Hydrogen-bonding Solvents –Vibrational Frequency Fluctuation Studied by Three-Pulse Infrared Photon Echo Method, 'Ultrafast Infrared Vibrational Spectroscopy' Edited by M. D. Fayer, pp. 149-168 (CRC Press, 2013).
  3. J. Tayama, K. Aikawa, A. Ishihara, M. Banno, K. Ohta, S. Saito, and K. Tominaga,
    Temperature Dependence of Vibrational Dynamics in Aqueous Solutions Studied
    by Infrared Nonlinear Spectroscopy, Proceedings of 3rd Asian Pacific Symposium on Radiation Chemistry (APSRC-2010)
    and DAE BRNS 10th Biennial Trombay Symposium on Radiation & Photochemistry (TSRP-2010)
    vol. 2, pp. 169-170 (2010).

  4. (proceedings)K.Yamamoto, T.Satoh, H.Okuno, K.Tominaga, S.Saito, B.J.Loughnane, A Scodinu, and J.T.Foukas,
    Terahertz Radiation Spectroscopy on Chloroform Confined in Porous Silica Glasses, Mat. Res. Soc. Symp. Proc. 790, P7.29.1-P7.29.6 (2004) .

  5. (proceedings)S.Saito and I.Ohmine
    , Theoretical Study on nonresonant two-dimensional Raman spectroscopyof liquids, in "Time Resolved Vibratinal Spectrosocpy XI" (Springer-Verlarg, New York)

  6. (proceedings)L.J.Kaufman, S.Saito, L.D.Ziegler, I.Ohmine, G.R.Fleming,
    Heterodyne detected fifth-order nonresonant Raman spectroscopy of CS2: Evidence for anharmonic coupling, in "Ultrafast Phenomena XIII",pp.554-556, Eds.R.D.Miller, M.M.Murnane, N.F.Scherer, A.M.Weiner, (Springer,Germany,2003)

  7. I. Ohmine, M. Matsumoto, S. Saito, A. Baba, Y. Yonekura, S. Ogasawara, H. Inagaki, and C. Kobayashi,
    Landscape of Water Dynamics and Chemical Reactions, in New Kinds of Phase Transitions: Transformations in Disordered Substances pp.613-622, edited by V. V. Brazhkin, S. V. Buldyrev, V. N. Ryzhov, and H. E. Stanley, NATO Science Series II vol.81 Kluwer Academic Publishers (2002).

  8. M. Matsumoto, S. Saito, C. Kobayashi, and I. Ohmine,
    Liquid Water Dynamics; Hydrogen Bond Rearrangement, Phase Space Dynamics and Proton Transfer, The Physics of Complex Liquids p 324, edited F. Yonezawa et al. World Scientific,(1998)