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Journal Article (23)

  1. 1.
    Journal Article
    Dodia, M.; Ohto, T.; Imoto, S.; Nagata, Y.: Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections. Journal of Chemical Theory and Computation 15 (6), pp. 3836 - 3843 (2019)
  2. 2.
    Journal Article
    Kaliannan, N. K.; Henao Aristizabal, A.; Wiebeler, H.; Ohto, T.; Nagata, Y.; Kühne, T. D.: Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. Molecular Physics (2019)
  3. 3.
    Journal Article
    Kumatani, A.; Miura, C.; Kuramochi, H.; Ohto, T.; Wakisaka, M.; Nagata, Y.; Ida, H.; Takahashi, Y.; Hu, K.; Jeong, S. et al.; Fujita, J.; Matsue, T.; Ito, Y.: Chemical Dopants on Edge of Holey Graphene Accelerate Electrochemical Hydrogen Evolution Reaction. Advanced Science 6 (10) (2019)
  4. 4.
    Journal Article
    Ohto, T.; Dodia, M.; Imoto, S.; Nagata, Y.: Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations within Generalized Gradient Approximation. Journal of Chemical Theory and Computation 15 (1), pp. 595 - 602 (2019)
  5. 5.
    Journal Article
    Hu, K. L.; Ohto, T.; Chen, L. H.; Han, J. H.; Wakisaka, M.; Nagata, Y.; Fujita, J.; Ito, Y.: Graphene Layer Encapsulation of Non-Noble Metal Nanoparticles as Acid-Stable Hydrogen Evolution Catalysts. ACS Energy Letters 3 (7), pp. 1539 - 1544 (2018)
  6. 6.
    Journal Article
    Ito, Y.; Ohto, T.; Hojo, D.; Wakisaka, M.; Nagata, Y.; Chen, L. H.; Hu, K. L.; Izumi, M.; Fujita, J.; Adschiri, T.: Cooperation between holey graphene and NiMo alloy for hydrogen evolution in an acidic electrolyte. ACS Catalysis 8 (4), pp. 3579 - 3586 (2018)
  7. 7.
    Journal Article
    Ohto, T.; Tada, H.; Nagata, Y.: Structure and dynamics of water at water-graphene and water-hexagonal boron-nitride sheet interfaces revealed by ab initio sum-frequency generation spectroscopy. Physical Chemistry Chemical Physics 20 (18), pp. 12979 - 12985 (2018)
  8. 8.
    Journal Article
    Tang, F.; Ohto, T.; Hasegawa, T.; Xie, W. J.; Xu, L. M.; Bonn, M.; Nagata, Y.: Definition of Free O-H Groups of Water at the Air-Water Interface. Journal of Chemical Theory and Computation 14 (1), pp. 357 - 364 (2018)
  9. 9.
    Journal Article
    Xie, W. J.; Cha, S.; Ohto, T.; Mizukami, W.; Mao, Y.; Wagner, M.; Bonn, M.; Hunger, J.; Nagata, Y.: Large Hydrogen-Bond Mismatch between TMAO and Urea Promotes Their Hydrophobic Association. Chem 4 (11), pp. 2615 - 2627 (2018)
  10. 10.
    Journal Article
    Hosseinpour, S.; Tang, F.; Wang, F.; Livingstone, R. A.; Schlegel, S. J.; Ohto, T.; Bonn, M.; Nagata, Y.; Backus, E. H. G.: Chemisorbed and Physisorbed Water at the TiO2/Water Interface. The Journal of Physical Chemistry Letters 8 (10), pp. 2195 - 2199 (2017)
  11. 11.
    Journal Article
    Martin Sabanes, N.; Ohto, T.; Andrienko, D.; Nagata, Y.; Domke, K. F.: Electrochemical TERS Elucidates Potential-Induced Molecular Reorientation of Adenine/Au(111). Angewandte Chemie International Edition 56 (33), pp. 9796 - 9801 (2017)
  12. 12.
    Journal Article
    Ohto, T.; Hunger, J.; Backus, E. H. G.; Mizukami, W.; Bonn, M.; Nagata, Y.: Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations. Physical Chemistry Chemical Physics 19 (10), pp. 6909 - 6920 (2017)
  13. 13.
    Journal Article
    Tang, F.; Ohto, T.; Hasegawa, T.; Bonn, M.; Nagata, Y.: pi(+)-pi(+) stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfaces. Physical Chemistry Chemical Physics 19 (4), pp. 2850 - 2856 (2017)
  14. 14.
    Journal Article
    Nagata, Y.; Ohto, T.; Backus, E. H. G.; Bonn, M.: Molecular Modeling of Water Interfaces: From Molecular Spectroscopy to Thermodynamics. The Journal of Physical Chemistry B 120 (16), pp. 3785 - 3796 (2016)
  15. 15.
    Journal Article
    Nagata, Y.; Ohto, T.; Bonn, M.; Kühne, T. D.: Surface tension of ab initio liquid water at the water-air interface. The Journal of Chemical Physics 144 (20), 204705 (2016)
  16. 16.
    Journal Article
    Ohto, T.; Backus, E. H. G.; Mizukami, W.; Hunger, J.; Bonn, M.; Nagata, Y.: Unveiling the Amphiphilic Nature of TMAO by Vibrational Sum Frequency Generation Spectroscopy. The Journal of Physical Chemistry C 120 (31), pp. 17435 - 17443 (2016)
  17. 17.
    Journal Article
    Nagata, Y.; Hasegawa, T.; Backus, E. H. G.; Usui, K.; Yoshimune, S.; Ohto, T.; Bonn, M.: The surface roughness, but not the water molecular orientation varies with temperature at the water-air interface. Physical Chemistry Chemical Physics 17 (36), pp. 23559 - 23564 (2015)
  18. 18.
    Journal Article
    Ohto, T.; Backus, E. H. G.; Hsieh, C.-S.; Sulpizi, M.; Bonn, M.; Nagata, Y.: Lipid Carbonyl Groups Terminate the Hydrogen Bond Network of Membrane-Bound Water. The Journal of Physical Chemistry Letters 6 (22), pp. 4499 - 4503 (2015)
  19. 19.
    Journal Article
    Ohto, T.; Usui, K.; Hasegawa, T.; Bonn, M.; Nagata, Y.: Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function. The Journal of Chemical Physics 143 (12), 124702 (2015)
  20. 20.
    Journal Article
    Usui, K.; Hunger, J.; Sulpizi, M.; Ohto, T.; Bonn, M.; Nagata, Y.: Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution. The Journal of Physical Chemistry B 119 (33), pp. 10597 - 10606 (2015)
 
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