Publications of Yuki Nagata

Journal Article (83)

21.
Journal Article
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)
22.
Journal Article
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)
23.
Journal Article
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)
24.
Journal Article
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)
25.
Journal Article
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)
26.
Journal Article
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)
27.
Journal Article
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)
28.
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)
29.
Journal Article
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)
30.
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), 1900119 (2019)
31.
Journal Article
Nagata, Y.; Hama, , T.; Backus, E. H. G.; Mezger, M.; Bonn, D.; Bonn, M.; Sazaki, G.: The Surface of Ice under Equilibrium and Nonequilibrium Conditions. Accounts of Chemical Research 52 (4), pp. 1006 - 1015 (2019)
32.
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)
33.
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)
34.
Journal Article
Backus, E. H. G.; Cyran, J. D.; Grechko, M.; Nagata, Y.; Bonn, M.: Time-Resolved Sum Frequency Generation Spectroscopy: A Quantitative Comparison Between Intensity and Phase-Resolved Spectroscopy. The Journal of Physical Chemistry A 122 (9), pp. 2401 - 2410 (2018)
35.
Journal Article
Cyran, J. D.; Backus, E. H. G.; Nagata, Y.; Bonn, M.: Structure from Dynamics: Vibrational Dynamics of Interfacial Water as a Probe of Aqueous Heterogeneity. The Journal of Physical Chemistry B 122 (14), pp. 3667 - 3679 (2018)
36.
Journal Article
Dreier, L. B.; Nagata, Y.; Lutz, H.; Gonella, G.; Hunger, J.; Backus, E. H. G.; Bonn, M.: Saturation of charge-induced water alignment at model membrane surfaces. Science Advances 4 (3), eaap7415 (2018)
37.
Journal Article
Grechko, M.; Hasegawa, T.; D'Angelo, F.; Ito, H.; Turchinovich, D.; Nagata, Y.; Bonn, M.: Coupling between intra- and intermolecular motions in liquid water revealed by two-dimensional terahertz-infrared-visible spectroscopy. Nature Communications 9, 885 (2018)
38.
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)
39.
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)
40.
Journal Article
Melani, G.; Nagata, Y.; Wirth, J.; Saalfrank, P.: Vibrational spectroscopy of hydroxylated alpha-Al2O3(0001) surfaces with and without water: An ab initio molecular dynamics study. The Journal of Chemical Physics 149 (1), 014707 (2018)
Go to Editor View