© 2023 Copyright by Yuki Nagata

    Papers 2015-2019

    81. K. Hu, T. Ohto, Y. Nagata, M. Wakisaka, Y. Aoki, J. Fujita, Y. Ito,
    in preparation.

    80. T. Seki, C.-C. Yu, X. Yu, T. Ohto, S. Sun, K. Meister, E. H. G. Backus, M. Bonn, and Y. Nagata,
    in preparation.

    79. Y. Nagata, P. Sudera, F. Tang, J. Cyran, M. Dodia, E. H. G. Backus, and M. Bonn,
    in preparation.

    7​8. K. Zhong, M. Dodia, C.-C. Yu, M. Bonn, Y. Nagata, and T. Ohto,

    submitted.
     

    77. V. Balos, S. Imoto, R. R. Netz, M. Bonn, D. J. Bonthuis, Y. Nagata, and J. Hunger,

    submitted.
     

    76. F. Tang, T. Ohto, S. Sun, S. Imoto, J. R. Rouxel, E. H. G. Backus, S. Mukamel, M. Bonn, and Y. Nagata,

    submitted.


    75. S. Das, S. Imoto, S. Sun, Y. Nagata. E. H. G. Backus, and M. Bonn,
    J. Am. Chem. Soc., 142, 945-952 (2020).
    "Nature of excess hydrated proton at the water-air interface"

    74. S. Jeong, K. Hu, T. Ohto, Y. Nagata, H. Masuda, J. Fujita, and Y. Ito,

    ACS catalysis, 10, 792-799 (2020).
    "Effect of graphene encapsulation of NiMo alloys on oxygen evolution reaction"

    73. T. Seki, S. Sun, K. Zhong, C.-C. Yu, K. Machel, L. B. Dreiser, E. H. G. Backus, M. Bonn, and Y. Nagata,

    J. Phys. Chem. Lett., 10, 6936-6941 (2019).

    "Unveiling heterogeneity of interfacial water through the water bending mode"

    72. T. Ohto, M. Dodia, J. Xu, S. Imoto, F. Tang, F. Zysk, T. D. Kühne, Y. Shigeta, M. Bonn, X. Wu, and Y. Nagata,

    J. Phys. Chem. Lett., 10, 4914-4919 (2019).

    "Accessing the accuracy of density fiunctional theory through structure and dynamics of the water-air interface"
     

    71. S. Sun, F. Tang, S. Imoto, D. Morberg, T. Ohto, F. Paesani, M. Bonn, E. H. G. Backus, and Y. Nagata,

    Phys. Rev. Lett., 123, 099602 (2019).​​

    "Reply to Comment on "Orientational distribution of free O-H groups of interfacial water is exponential" "

    70. Y. Ito, Y. Habata, H. Kuramochi, E. Kusuda, K. Hu, H. Masuda, J. Fujita, Y. Nagata, M. Watanabe, and A. Isdepsky,

    Adv. Sus. Sys., 1900045 (2019).

    "Damage-free solar dewatering of micro-algal concentrates via multi-functional hierarchical porous graphene"

    69. G. Melani, Y. Nagata, R. K. Campen, and P. Saalfrank,

    J. Chem. Phys., 150, 244701 (2019).

    "Vibrational spectra of dissociatively adsorbed D2O on Al-terminated alpha-Al2O3(0001) surfaces from ab initio molecular dynamics"

    68. M. Dodia, T. Ohto, S. Imoto, and Y. Nagata,

    J. Chem. Theory Comp., 15, 3836-3843 (2019).​​

    "Structure and dynamics of water at the water−air interface using first principles molecular dynamics simulations II: Non-local vs empirical van der Waals corrections"

    67. ​​N. K. Kaliannan, A. H. Aristizabal, H. Wiebeler, F. Zysk, T. Ohto, Y. Nagata, and T. D. Kühne,

    Mol. Phys., accepted.

    "Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface"

    66. Y. Nagata, T. Hama, E. H. G. Backus, M. Mezger, D. Bonn, M. Bonn, and G. Sazaki,

    Acc. Chem. Res., 52, 1006-1015 (2019).

    "The surface of ice under equilibrium and non-equilibrium conditions"

    65. A. Kumatani, C. Miura, H. Kuramochi, T. Ohto, M. Wakisaka, Y. Nagata, Y. Takahashi, K. Hu, J. Fujita, T. Matue, and Y. Ito,

    Adv. Sci., 6, 1900119 (2019).

    "Chemical dopants on edge of holey graphene accelerate electrochemical hydrogen evolution reaction".

    64. T. Ohto, M. Dodia, S. Imoto, and Y. Nagata,

    J. Chem. Theory Comp., 15, 595-602 (2019).

    "Structure and dynamics of water at the water-air interface using first principles molecular dynamics simulations within generalized gradient approximation"

    63. V. Balos, B. Marekha, C. Malm, M. Wagner, Y. Nagata, M. Bonn and J. Hunger,

    Angew. Chem. In. Ed., 58, 332-337 (2019).

    “Specific ion effects on an oligopeptide: Bidentate binding matters for the guanidinium cation”

    62. S. Sun, F. Tang, S. Imoto, D. Morberg, T. Ohto, F. Paesani, M. Bonn, E. H. G. Backus, and Y. Nagata,

    Phys. Rev. Lett., 121, 246101 (2018).​​

    "Orientational distribution of free O-H groups of interfacial water is exponential"

    61. W. J. Xie, S. Cha, T. Ohto, W. Mizukami, Y. Mao, M. Wagner, M. Bonn, J. Hunger, and Y. Nagata,
    Chem, 4, 2615-2627 (2018).

    "Large hydrogen bond mismatch between TMAO and urea promotes their hydrophobic association"

    60. Y. Nagata and S. Mukamel,

    Chem, 4, 1484-1485 (2018).

    "Electrical double layer probed by surface-specific vibrational technique"

    59. G. Melani, Y. Nagata, J. Worth, and P. Saalfrank,
    J. Chem. Phys., 149, 014707 (2018).

    "Vibrational spectroscopy of hydroxylated-alpha-Al2O3(0001) surfaces with and without water: An ab initio molecular dynamics study"

    Selected as Editor's Pick

    58. Y. Nagata, E. H.G. Backus, and M. Bonn,
    Encyclopedia of interfacial chemistry: Surface science and electrochemistry, 348-355 (2018).

    "Dynamics of water molecules at the water/air interface"

    57. K. Hu, T. Ohto, L. Chen, J. Han, M. Wakisaka, Y. Nagata, J. Fujita, and Y. Ito,

    ACS Energy Lett., 3, 1539–1544 (2018).

    “Graphene layer encapsulation of non-noble metal nanoparticles as acid-stable hydrogen evolution catalysts”

    Top 20 Downloaded Paper of ACS Energy Lett. in June, 2018

    56. B. Weber, Y. Nagata, S. Ketzetzi, F. Tang, W. J. Smit, H. J. Bakker, E.H.G. Backus, M. Bonn, and D. Bonn,

    J. Phys. Chem. Lett., 9, 2838-2842 (2018).

    “Molecular insight into the slipperiness of ice”

    Highlighted by Nature “Why your feet slip and slide on ice?

    55. T. Ohto, H. Tada, and Y. Nagata,

    Phys. Chem. Chem. Phys., 20, 12979-12985 (2018).

    “Structure and dynamics of water at water-graphene and water-hexagonal boron nitride sheet interfaces revealed by ab initio sum-frequency generation spectroscopy”

    54. Y. Ito, T. Ohto, D. Hojo, M. Wakisaka, Y. Nagata, C. Linghan, H. Kailong, M. Izumi, J. Fujita, and T. Adschiri,

    ACS Catalysis, 8, 3579-3586 (2018).

    “Holey graphene-supported porous non-noble-metal electrodes for hydrogen evolution in acidic solution”

    53. E. H. G. Backus, C. Jenee, M. Grechko, Y. Nagata, and M. Bonn,

    J. Phys. Chem. A, 122, 2401-2410 (2018).

    “Time-resolved sum frequency generation spectroscopy: A quantitative comparison between intensity and phase-resolved spectroscopy"

    52. J. Cyran, E. H. G. Backus, Y. Nagata, and M. Bonn,

    J. Phys. Chem. B, 122, 3667-3679 (2018).

    “Structure from dynamics: Vibrational dynamics of interfacial water as probe of aqueous heterogeneity”

    51. L. B. Dreier, Y. Nagata, H. Lutz, G. Gonella, J. Hunger, E. H. G. Backus, and M. Bonn,

    Sci. Adv., 4, eaap7415 (2018).

    “Saturation of charge-induced water alignment at model membrane surfaces”

    50. M. Grechko, T. Hasegawa, F. D'Angelo, H. Ito, D. Turchinovich, Y. Nagata, and M. Bonn,

    Nat. Comm., 9, 885 (2018).

    “Coupling between intra- and intermolecular motions in liquid water revealed by two-dimensional terahertz-infrared-Raman spectroscopy”

    49. F. Tang, T. Ohto, W. J. Xie, T. Hasegawa, L. Xu, M. Bonn, and Y. Nagata,

    J. Chem. Theory Comp., 14, 357-364 (2018).

    “Definition of free O-H group of water at the water-air interface”

    48. W. J. Smit, F. Tang, M. A. Sánchez, E. H. G. Backus, L. Xu, T. Hasegawa, M. Bonn, H. J. Bakker, and Y. Nagata,

    Phys. Rev. Lett., 119, 133003 (2017).

    “Excess hydrogen bonding at the ice-vapor interface around 200 K”

    47. J. Jeon, C.-S. Hsieh, Y. Nagata, M. Bonn, and M. Cho,

    J. Chem. Phys., 147, 044707 (2017).

    “Hydrogen bonding and vibrational energy relaxation of interfacial water: A full DFT molecular dynamics simulation”

    46. W. J. Smit, F. Tang, Y. Nagata, M. A. Sánchez, T. Hasegawa, E. H. G. Backus, M. Bonn, and H. J. Bakker,

    J. Phys. Chem. Lett., 8, 3656-3660 (2017).

    “Observation and identification of a new OH stretch vibrational band at the surface of ice”

    45. N. M. Sabanés, T. Ohto, D. Andrienko, Y. Nagata, and K. F. Domke,

    Angew. Chem. In. Ed., 56, 9796-9801 (2017).

    “Potential-induced adenine reorientation at Au(111) monitored with electrochemical TERS”

    44. S. Hosseinpour, F. Tang, F. Wang, R. A. Livingstone, S. Schmitt, T. Ohto, M. Bonn, Y. Nagata, and E. H. G. Backus,

    J. Phys. Chem. Lett., 8, 2195-2199 (2017).

    “Chemisorbed and physisorbed water at the water/TiO2 interface”

    43. H. Wang, H. Lu, Y. Nagata, M. Bonn, and E. Cánovas,

    ACS Nano, 11, 4760-4767 (2017)

    “Tuning donor-acceptor energetics in quantum dot sensitized oxides by dipolar molecular capping”

    42.(invited) T. Ohto, J. Hunger, E. H. G. Backus, W. Mizukami, M. Bonn, and Y. Nagata,

    Phys. Chem. Chem. Phys., 19, 6909-6920 (2017).

    “Trimethylamin-N-oxide: Hydration structure, surface activity, and biological functions at aqueous interface viewed by vibrational spectroscopies and molecular dynamics simulations”

    Selected as an Inside Cover Art Article (Phys. Chem. Chem. Phys., 19, 6892 (2017))

    41. F. Tang, T. Ohto, T. Hasegawa, M. Bonn, and Y. Nagata,

    Phys. Chem. Chem. Phys., 19, 2850-2856 (2017).

    “π+-π+ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfaces”

    40. M. A. Sánchez, T. Kling, T. Ishiyama, M. -J. van Zadel, P. J. Bisson, M. Mezger, M. N. Jochum, W. J. Smit, H. J. Bakker, M. J. Shultz, A. Morita, D. Donadio, Y. Nagata, M. Bonn, and E. H. G. Backus,

    Proc. Natl. Acad. Sci. U. S. A., 114, 227-232 (2017).

    “Experimental and theoretical evidence for bilayer-by-bilayer surface melting of crystalline ice”

    Selected as an Commentary Article

    39. J. Schaefer, E. H. G. Backus, Y. Nagata, and M. Bonn,

    J. Phys. Chem. Lett., 7, 4591-4595 (2016)

    “Both Inter- and Intra-molecular coupling of O-H groups determine the vibrational ronse of the water/air interface”

    38. R. Khatib, T. Hasegawa, M. Sulpizi, E. H. G. Backus, M. Bonn, and Y. Nagata,

    J. Phys. Chem. C, 120, 18665-18673 (2016).

    “Molecular dynamics simulations of SFG librational modes spectra of water at the water-air Interface”

    37. T. Ohto, E. H. G. Backus, W. Mizukami, J. Hunger, M. Bonn, and Y. Nagata,

    J. Phys. Chem. C, 120, 17435-17443 (2016).

    “Unveiling the amphiphilic nature of TMAO by vibrational sum frequency generation spectroscopy”

    36. K. Usui, Y. Nagata, J. Hunger, M. Bonn, and M. Sulpizi,

    J. Chem. Phys., 145, 064103 (2016).

    “Inclusion of charge directionality provides improved force field for TMAO in aqueous solution”

    35. Y. Nagata, T. Ohto, M. Bonn, and T. D. Kühne,

    J. Chem. Phys., 144, 204705 (2016).

    “Surface tension of ab initio liquid water at the water-air interface”

    34. R. Pandey, K. Usui, R. A. Livingston, S. A. Fischer, J. Pfaendtner, E. H. G. Backus, Y. Nagata, J. Fröhlich-Nowoisky, L. Schmüser, S. Mauri, J. F. Scheel, D. A. Knopf, U. Pöschl, M. Bonn, and T. Weidner,

    Sci. Adv., 2, e1501630 (2016).

    “Ice nucleating bacteria control order and dynamics of interfacial water”

    33. F. Perakis, L. De Marco, A. Shalit, F. Tang, Z. R. Kann, T. D. Kühne, R. Torre, M. Bonn, and Y. Nagata,

    Chem. Rev., 116, 7590–7607 (2016)

    “Vibrational spectroscopy and dynamics of water”

    32. (Feature Article) Y. Nagata, T. Ohto, E. H. G. Backus, and M. Bonn

    J. Phys. Chem. B, 120, 3785-3796 (2016)

    “Molecular modeling of water interfaces: From molecular spectroscopy to thermodynamics”

    Selected as a Cover Art Article

    Selected as a ACS Editor’s Choice Article

    Highlighted by JPC facebook site

    Top 20 Downloaded Paper of JPCB in June & July, 2016

    31. O. Carrier, E. H. G. Backus, N. Shahidzadeh, J. Franz, M. Wagner, Y. Nagata, M. Bonn, and D. Bonn,

    J. Phys. Chem. Lett., 7, 825-830 (2016)

    “Oppositely charged ions at water-air and water-oil interfaces: Unifying the molecular picture with thermodynamics”

    30. T. Ohto, E. H. G. Backus, C.-S. Hsieh, M. Sulpizi, M. Bonn, and Y. Nagata,

    J. Phys. Chem. Lett., 6, 4499-4503 (2015)

    "Lipid carbonyl groups terminate the hydrogen-bond network of membrane-bound water"

    29. R. A. Livingstone, Y. Nagata, M. Bonn, and E. H. G. Backus,

    J. Am. Chem. Soc., 137, 14912–14919 (2015)

    "Two types of water at the water-surfactant interface revealed by time resolved vibrational spectroscopy"

    28. H. Kim, E. Sugiono, Y. Nagata, M. Wagner, M. Bonn, M. Rueping, and J. Hunger,

    ACS Catalysis, 5, 6630-6633 (2015).

    "The role of ion-pairs in Broensted acid catalyzed asymmetric hydrogenations"

    27. Y. Nagata, K. Usui, and M. Bonn,

    Phys. Rev. Lett., 115, 236102 (2015).

    "Molecular mechanism of water evaporation"

    Selected as an Editor’s Suggestion

    Highlighted by Phys. Rev. Focus “Water Molecules Need Help to Evaporate”

    26. T. Ohto, K. Usui, T. Hasegawa, M. Bonn, and Y. Nagata,

    J. Chem. Phys., 143, 124702 (2015)

    "Toward ab initio molecular modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function"

    25. S. T. van der Post, C. -S. Hsieh, M. Okuno, Y. Nagata, H. J. Bakker, M. Bonn, and J. Hunger,

    Nat. Comm., 6, 8384 (2015)

    "Strong frequency dependence of vibrational relaxation in bulk and surface water reveals sub-picosecond structural heterogeneity"

    24. Y. Nagata, T. Hasegawa, E. H. G. Backus, K. Usui, S. Yoshimune, T. Ohto, and M. Bonn,

    Phys. Chem. Chem. Phys., 17, 23559 (2015)

    "The surface roughness, but not the water molecular orientation varies with temperature at the water-air Interface"

    23. K. Usui, J. Hunger, M. Sulpizi, T. Ohto, M. Bonn, and Y. Nagata,

    J. Phys. Chem. B, 119, 10597 (2015)

    "Ab initio liquid water dynamics in aqueous TMAO solution"

    Selected as a Cover Art Article

    22. Z. Pan, T. Wu, T. Jin, Y. Liu, Y. Nagata, R. Zhang, and W. Zhuang,

    J. Chem. Phys., 142, 212419 (2015)

    "Low frequency 2D Raman-THz spectroscopy of ionic solution: A simulation study"

    21. Y. Nagata, S. Yoshimune, C. -S. Hsieh, J. Hunger, and M. Bonn

    Phys. Rev. X, 5, 021002 (2015)

    "Ultrafast vibrational dynamics of water disentangled by reverse non-equilibrium ab initio molecular dynamics simulations"

    20. (Invited) M. Bonn, Y. Nagata, and E. H. G. Backus,

    Angew. Chem. In. Ed., 54, 5560 (2015)

    "Molecular structure and dynamics of water at the water/air Interface studied with surface-specific vibrational spectroscopy"

    Papers 2010-2014

    19. M. Schleeger, Y. Nagata, and M. Bonn,

    J. Phys. Chem. Lett., 5, 3737 (2014)

    "Quantifying surfactant alkyl chain orientation and conformational order from sum-frequency generation spectra of CH modes at surfactant-water interface"

    18. C. -S. Hsieh, M. Okuno, J. Hunger, E. H. G. Backus, Y. Nagata,  and M. Bonn,

    Angew. Chem. In. Ed., 53, 8146 (2014)

    "Aqueous heterogeneity at the air/water interface revealed by 2D-HD-SFG Spectroscopy"

    Selected as a Very Important Paper (VIP)

    17. T. Ikeda, Y. Nagata, Z. Yijun, L. Dian, H. -J. Butt, and M. Shimoda,

    Langmuir, 30, 1536 (2014)

    "Electrochemically-durable thiophene alkanethiol self-assembled monolayers"

    16. (Invited paper) T. Ohto, A. Mishra, S. Yoshimune, H. Nakamura, M. Bonn, and Y. Nagata,

    J. Phys. Cond. Matt., 26, 244102 (2014)

    "Influence of surface polarity on water dynamics at the water/rutile TiO2 interface"

    15. C. -S. Hsieh, R. K. Campen, M. Okuno, E. H. G. Backus, Y. Nagata, and M. Bonn,

    Proc. Nat. Acad. Sci. U. S. A., 110, 18780 (2013)

    "Mechanism of vibrational energy dissipation of free OH groups at the air-water interface"

    14. Y. Nagata, C. -S. Hsieh, T. Hasegawa, J. Voll, E. H. G. Backus, and M. Bonn,

    J. Phys. Chem. Lett., 4, 1872 (2013)

    "Water bending mode at the water-vapor interface probed by sum-frequency generation spectroscopy: A combined molecular dynamics simulation and experimental study"

    13. H. Nakamura, T. Ohto, and Y. Nagata,

    J. Chem. Theory Comput., 9, 1193 (2013)

    "Polarizable site charge model at liquid/solid interfaces for describing surface polarity: Application to structure and molecular dynamics of water/rutile TiO2 (110) interface"

    12. Y. Nagata, R. Pool, E. H. G. Backus, and M. Bonn,

    Phys. Rev. Lett., 109, 226101 (2012)

    "Nuclear quantum effects affect bond orientation of water at the water-vapor interface"

    Highlighted by American Physical Society website “Testing the (Heavier) Water

    11. A. Fuchs, T. Steinbrecher, M. S. Mommer, Y. Nagata, M. Elstner, and C. Lennartz,

    Phys. Chem. Chem. Phys., 14, 4259 (2012)

    “Molecular origin of differences in hole and electron mobility in amorphous Alq3 - A multiscale simulation study”

    10. S. Mukamel and Y. Nagata,

    Procedia Chem. (22nd Solvay Conference in Chemistry), 3, 132 (2011).

    "Quantum field, interference, and entanglement effects in nonlinear optical spectroscopy"

    9. Y. Nagata and S. Mukamel,

    J. Am. Chem. Soc., 133, 3276 (2011)

    "Spectral diffusion at the water/lipid interface revealed by two-dimensional fourth-order spectroscopy: A classical simulation study"

    8. B. Palmieri, Y. Nagata and S. Mukamel,

    Rhys. Rev. E, 82, 046706 (2010)

    "A phase-space algorithm for simulating quantum nonlinear response functions of bosons using stochastic classical trajectories"

    7. Y. Nagata and S. Mukamel,

    J. Am. Chem. Soc., 132, 6434 (2010)

    "Vibrational sum frequency generation spectroscopy of the water/lipid interface: Molecular dynamics simulation study"

    6. Y. Nagata,

    ChemPhysChem, 11, 474 (2010)

    "Polarizable atomistic calculation of site energy disorder in amorphous Alq3"

    Papers -2009

    5. Y. Nagata and C. Lennartz,

    J. Chem. Phys., 129, 034709 (2008)

    "Atomistic simulation on charge mobility of tris(8-hydroxyquinole) aluminum (Alq3): Origin of Poole-Frenkel type behavior"

    4. Y. Nagata, Y. Tanimura, and S. Mukamel,

    J. Chem. Phys., 126, 204703 (2007)

    "Two-dimensional infrared surface spectroscopy for CO on Cu(100): Detection of intermolecular coupling of adsorbates"

    3. Y. Nagata, T. Hasegawa, and Y. Tanimura,

    J. Chem. Phys., 124, 194504 (2006)

    "Analyzing atomic liquids and solids by means of two-dimensional Raman spectra in frequency domain"

    2. Y. Nagata and Y. Tanimura,

    J. Chem. Phys., 124, 024508 (2006)

    "Two-dimensional Raman spectra of atomic solids and liquids"

    1. Y. Nagata and K. Yamashita,

    Chem. Phys. Lett., 364, 144 (2002)

    "Theoretical study on molecular excitation using chirped pulses in the condensed phase"

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