Publications of Yuki Nagata

Nagata, Y.; Yoshimune, S.; Hsieh, C.-S.; Hunger, J.; Bonn, M.: Ultrafast Vibrational Dynamics of Water Disentangled by Reverse Nonequilibrium Ab Initio Molecular Dynamics Simulations. Physical Review X 5 (2), 021002 (2015)

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)

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)

Pan, Z. J.; Wu, T. M.; Jin, T.; Liu, Y.; Nagata, Y.; Zhang, R. T.; Zhuang, W.: Low frequency 2D Raman-THz spectroscopy of ionic solution: A simulation study. The Journal of Chemical Physics 142 (21), 212419 (2015)

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)

van der Post, S. T.; Hsieh, C.-S.; Okuno, M.; Nagata, Y.; Bakker, H. J.; Bonn, M.; Hunger, J.: Strong frequency dependence of vibrational relaxation in bulk and surface water reveals sub-picosecond structural heterogeneity. Nature Communications 6, 8384 (2015)

Hsieh, C.-S.; Okuno, M.; Hunger, J.; Backus, E. H. G.; Nagata, Y.; Bonn, M.: Aqueous Heterogeneity at the Air/Water Interface Revealed by 2D-HD-SFG Spectroscopy. Angewandte Chemie International Edition 53 (31), pp. 8146 - 8149 (2014)

Ikeda, T.; Nagata, Y.; Zheng, Y.; Liu, D.; Butt, H.-J.; Shimoda, M.: Electrochemically Durable Thiophene Alkanethiol Self-Assembled Monolayers. Langmuir 30 (6), pp. 1536 - 1543 (2014)

Ohto, T.; Mishra, A.; Yoshimune, S.; Nakamura, H.; Bonn, M.; Nagata, Y.: Influence of surface polarity on water dynamics at the water/rutile TiO2(110) interface. Journal of Physics: Condensed Matter 26 (24), 244102 (2014)

Schleeger, M.; Nagata, Y.; Bonn, M.: Quantifying Surfactant Alkyl Chain Orientation and Conformational Order from Sum Frequency Generation Spectra of CH Modes at the Surfactant-Water Interface. The Journal of Physical Chemistry Letters 5 (21), pp. 3737 - 3741 (2014)

Hsieh, C.-S.; Campen, K.; Okuno, M.; Backus, E. H. G.; Nagata, Y.; Bonn, M.: Mechanism of vibrational energy dissipation of free OH groups at the air-water interface. Proceedings of the National Academy of Sciences of the United States of America 110 (47), pp. 18780 - 18785 (2013)

Nagata, Y.; Hsieh, C.-S.; Hasegawa, T.; Voll, J.; Backus, E. H. G.; Bonn, M.: Water Bending Mode at the Water-Vapor Interface Probed by Sum-Frequency Generation Spectroscopy: A Combined Molecular Dynamics Simulation and Experimental Study. The Journal of Physical Chemistry Letters 4 (11), pp. 1872 - 1877 (2013)

Nakamura, H.; Ohto, T.; Nagata, Y.: Polarizable Site Charge Model at Liquid/Solid Interfaces for Describing Surface Polarity: Application to Structure and Molecular Dynamics of Water/Rutile TiO2(110) Interface. Journal of Chemical Theory and Computation 9 (2), pp. 1193 - 1201 (2013)

Fuchs, A.; Steinbrecher, T.; Mommer, M. S.; Nagata, Y.; Elstner, M.; Lennartz, C.: Molecular origin of differences in hole and electron mobility in amorphous Alq(3)-a multiscale simulation study. Physical Chemistry Chemical Physics 14 (12), pp. 4259 - 4270 (2012)

Nagata, Y.; Pool, R. E.; Backus, E. H. G.; Bonn, M.: Nuclear Quantum Effects Affect Bond Orientation of Water at the Water-Vapor Interface. Physical Review Letters 109 (22), 226101 (2012)

Nagata, Y.; Backus, E. H. G.; Bonn, M.: Dynamics of Water Molecules at the Water/Air Interface. In: Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry, pp. 348 - 355 (Ed. Wandelt, K.). Elsevier, Amsterdam (2018)

Nagata, Y.: Hydrophobic vs. hydrophilic interactions of TMAO and urea. In Abstracts of Papers of the American Chemical Society, 258, 92-PHYS. Fall National Meeting and Exposition of the American-Chemical-Society (ACS), San Diego, CA, August 25, 2019 - August 29, 2019. (2019)

Sun, S.; Tang, F.; Imoto, S.; Moberg, D.; Ohto, T.; Paesani, F.; Bonn, M.; Backus, E. H. G.; Nagata, Y.: Orientational distribution of the free O-H group at the water-air interface. In Abstracts of Papers of the American Chemical Society, 258, 533-PHYS. Fall National Meeting and Exposition of the American-Chemical-Society (ACS), San Diego, CA, August 25, 2019 - August 29, 2019. (2019)

Sun, S.; Tang, F.; Imoto, S.; Moberg, D. R.; Ohto, T.; Paesani, F.; Bonn, M.; Backus, E. H. G.; Nagata, Y.: Sun et al. Reply. Physical Review Letters 123 (9), p. 099602 (2019)

Nagata, Y.; Bonn, M.: Biomolecular Chirality Is Imprinted on One Layer of Hydration Water. ACS Central Science 8 (10), pp. 1380 - 1382 (2022)