Publications of Yuki Nagata

Seki, T.; Yu, C.-C.; Chiang, K.-Y.; Tan, J.; Sun, S.; Ye, S.; Bonn, M.; Nagata, Y.: Disentangling Sum-Frequency Generation Spectra of the Water Bending Mode at Charged Aqueous Interfaces. The Journal of Physical Chemistry B 125 (25), pp. 7060 - 7067 (2021)

Schwidetzky, R.; Lukas, M.; Yazdan Yar, A.; Kunert, A. T.; Pöschl, U.; Domke, K. F.; Fröhlich-Nowoisky, J.; Bonn, M.; Koop, T.; Nagata, Y. et al.; Meister, K.: Specific Ion‐Protein Interactions Influence Bacterial Ice Nucleation. Chemistry – A European Journal 27 (26), pp. 7402 - 7407 (2021)

Melani, G.; Nagata, Y.; Saalfrank, P.: Vibrational energy relaxation of interfacial OH on a water-covered ɑ-Al₂O₃(0001) surface: a non-equilibrium ab initio molecular dynamics study. Physical Chemistry Chemical Physics 23 (13), pp. 7714 - 7723 (2021)

Hu, K.; Ohto, T.; Nagata, Y.; Wakisaka, M.; Aoki, Y.; Fujita, J.-i.; Ito, Y.: Catalytic activity of graphene-covered non-noble metals governed by proton penetration in electrochemical hydrogen evolution reaction. Nature Communications 12 (1), 203 (2021)

Seki, T.; Yu, C.-C.; Yu, X.; Ohto, T.; Sun, S.; Meister, K.; Backus, E. H. G.; Bonn, M.; Nagata, Y.: Decoding the molecular water structure at complex interfaces through surface-specific spectroscopy of the water bending mode. Physical Chemistry Chemical Physics 22 (19), pp. 10934 - 10940 (2020)

Tang, F.; Ohto, T.; Sun, S.; Rouxel, J. R.; Imoto, S.; Backus, E. H. G.; Mukamel, S.; Bonn, M.; Nagata, Y.: Molecular Structure and Modeling of Water-Air and Ice-Air Interfaces Monitored by Sum-Frequency Generation. Chemical Reviews 120 (8), pp. 3633 - 3667 (2020)

Balos, V.; Imoto, S.; Netz, R. R.; Bonn, M.; Bonthuis, D. J.; Nagata, Y.; Hunger, J.: Macroscopic conductivity of aqueous electrolyte solutions scales with ultrafast microscopic ion motions. Nature Communications 11, 1611 (2020)

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 118 (4), 1620358 (2020)

Das, S.; Imoto, S.; Sun, S.; Nagata, Y.; Backus, E. H. G.; Bonn, M.: Nature of Excess Hydrated Proton at the Water–Air Interface. Journal of the American Chemical Society 142 (2), pp. 945 - 952 (2020)

Seki, T.; Chiang, K.-Y.; Yu, C.-C.; Yu, X.; Okuno, M.; Hunger, J.; Nagata, Y.; Bonn, M.: The Bending Mode of Water: A Powerful Probe for Hydrogen Bond Structure of Aqueous Systems. The Journal of Physical Chemistry Letters 11 (19), pp. 8459 - 8469 (2020)

Yu, C.-C.; Chiang, K.-Y.; Okuno, M.; Seki, T.; Ohto, T.; Yu, X.; Korepanov, V.; Hamaguchi, H.-o.; Bonn, M.; Hunger, J. et al.; Nagata, Y.: Vibrational couplings and energy transfer pathways of water's bending mode. Nature Communications 11 (1), 5977 (2020)

Zhong, K.; Yu, C.-C.; Dodia, M.; Bonn, M.; Nagata, Y.; Ohto, T.: Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction. Physical Chemistry Chemical Physics 22 (22), pp. 12785 - 12793 (2020)

Jeong, S.; Hu, K.; Ohto, T.; Nagata, Y.; Masuda, H.; Fujita, J.; Ito, Y.: Effect of Graphene Encapsulation of NiMo Alloys on Oxygen Evolution Reaction. ACS Catalysis 10 (1), pp. 792 - 799 (2019)

Seki, T.; Sun, S.; Zhong, K.; Yu, C.-C.; Machel, K.; Dreier, L. B.; Backus, E. H. G.; Bonn, M.; Nagata, Y.: Unveiling Heterogeneity of Interfacial Water through the Water Bending Mode. The Journal of Physical Chemistry Letters 10 (21), pp. 6936 - 6941 (2019)

Ohto, T.; Dodia, M.; Xu, J.; Imoto, S.; Tang, F.; Zysk, F.; Kühne, T. D.; Shigeta, Y.; Bonn, M.; Wu, X. et al.; Nagata, Y.: Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. The Journal of Physical Chemistry Letters 10 (17), pp. 4914 - 4919 (2019)

Melani, G.; Nagata, Y.; Campen, R. K.; Saalfrank, P.: Vibrational spectra of dissociatively adsorbed D2O on Al-terminated α-Al2O3(0001) surfaces from ab initio molecular dynamics. The Journal of Chemical Physics 150 (24), 244701 (2019)

Balos, V.; Marekha, B. A.; Malm, C.; Wagner, M.; Nagata, Y.; Bonn, M.; Hunger, J.: Specific Ion Effects on an Oligopeptide: Bidentate binding matters for the Guanidinium Cation. Angewandte Chemie International Edition 58 (1), pp. 332 - 337 (2019)

Balos, V.; Marekha, B. A.; Malm, C.; Wagner, M.; Nagata, Y.; Bonn, M.; Hunger, J.: Spezifische Ionen‐Effekte am Beispiel eines Oligopeptids: die Rolle zweizähniger Koordination beim Guanidinium‐Kation. Angewandte Chemie 131 (1), pp. 338 - 343 (2019)

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)

Ito, Y.; Habata, Y.; Kuramochi, H.; Kusuda, E.; Hu, K.; Masuda , H.; Fujita, J.; Nagata, Y.; Watanabe, M. M.; Isdepsky, A.: Damage-Free Solar Dewatering of Micro-Algal Concentrates via Multifunctional Hierarchical Porous Graphene. Advanced Sustainable Systems 3 (9), 1900045 (2019)