Publications of Yuki Nagata

Litman, Y.; Lan, J.; Nagata, Y.; Wilkins, D. M.: Fully First-Principles Surface Spectroscopy with Machine Learning. The Journal of Physical Chemistry Letters 14 (36), pp. 8175 - 8182 (2023)

Kaygisiz, K.; Rauch-Wirth, L.; Dutta, A.; Yu, X.; Nagata, Y.; Bereau, T.; Münch, J.; Synatschke, C. V.; Weil, T.: Data-mining unveils structure-property-activity correlation of viral infectivity enhancing self-assembling peptides. Nature Communications 14, 5121 (2023)

Matsumura, F.; Yu, C.-C.; Yu, X.; Chiang, K.-Y.; Seki, T.; Bonn, M.; Nagata, Y.: Does the Sum-Frequency Generation Signal of Aromatic C-H Vibrations Reflect Molecular Orientation? The Journal of Physical Chemistry B 127 (23), pp. 5288 - 5294 (2023)

Chiang, K.-Y.; Matsumura, F.; Yu, C.-C.; Qi, D.; Nagata, Y.; Bonn, M.; Meister, K.: True Origin of Amide I Shifts Observed in Protein Spectra Obtained with Sum Frequency Generation Spectroscopy. The Journal of Physical Chemistry Letters 14 (21), pp. 4949 - 4954 (2023)

Wang, Y.; Seki, T.; Liu, X.; Yu, X.; Yu, C.-C.; Domke, K. F.; Hunger, J.; Koper, M. T. M.; Chen, Y.; Nagata, Y. et al.; Bonn, M.: Direct Probe of Electrochemical Pseudocapacitive pH Jump at a Graphene Electrode. Angewandte Chemie, International Edition in English 62 (10), e202216604 (2023)

Wang, Y.; Seki, T.; Liu, X.; Yu, X.; Yu, C.-C.; Domke, K. F.; Hunger, J.; Koper, M. T. M.; Chen, Y.; Nagata, Y. et al.; Bonn, M.: Direkte Visualisierung elektrochemischer pseudo-kapazitiver pH Sprünge an einer Graphenelektrode. Angewandte Chemie 135 (10), e202216604 (2023)

Yu, X.; Chiang, K.-Y.; Yu, C.-C.; Bonn, M.; Nagata, Y.: On the Fresnel factor correction of sum-frequency generation spectra of interfacial water. The Journal of Chemical Physics 158 (4), 044701 (2023)

Inoue, K.; Litman, Y.; Wilkins, D. M.; Nagata, Y.; Okuno, M.: Is Unified Understanding of Vibrational Coupling of Water Possible? Hyper-Raman Measurement and Machine Learning Spectra. The Journal of Physical Chemistry Letters 14 (12), pp. 3063 - 3068 (2023)

Maltseva, D.; Chatterjee, S.; Yu, C.-C.; Brzezinski, M.; Nagata, Y.; Gonella, G.; Murthy, A. C.; Stachowiak, J. C.; Fawzi, N. L.; Parekh, S. H. et al.; Bonn, M.: Fibril formation and ordering of disordered FUS LC driven by hydrophobic interactions. Nature Chemistry 15, pp. 1146 - 1154 (2023)

Seki, T.; Yu, C.-C.; Chiang, K.-Y.; Greco, A.; Yu, X.; Matsumura, F.; Bonn, M.; Nagata, Y.: Ions Speciation at the Water-Air Interface. Journal of the American Chemical Society 145 (19), pp. 10622 - 10630 (2023)

Wang, Y.; Nagata, Y.; Bonn, M.: Substrate effect on charging of electrified graphene/water interfaces. Faraday Discussions (2023)

Hunger, J.; Schäfer, J.; Ober, P.; Seki, T.; Wang, Y.; Prädel, L.; Nagata, Y.; Bonn, M.; Bonthuis, D. J.; Backus, E. H. G.: Nature of Cations Critically Affects Water at the Negatively Charged Silica Interface. Journal of the American Chemical Society 144 (43), pp. 19726 - 19738 (2022)

Strunge, K.; Madzharova, F.; Jensen, F.; Weidner, T.; Nagata, Y.: Theoretical Sum Frequency Generation Spectra of Protein Amide with Surface-Specific Velocity–Velocity Correlation Functions. The Journal of Physical Chemistry B 126 (42), pp. 8571 - 8578 (2022)

Ehrhard, A. A.; Gunkel, L.; Jäger, S.; Sell, A. C.; Nagata, Y.; Hunger, J.: Elucidating Conformation and Hydrogen-Bonding Motifs of Reactive Thiourea Intermediates. ACS Catalysis 12 (20), pp. 12689 - 12700 (2022)

Yu, C.-C.; Seki, T.; Chiang, K.-Y.; Tang, F.; Sun, S.; Bonn, M.; Nagata, Y.: Polarization-Dependent Heterodyne-Detected Sum-Frequency Generation Spectroscopy as a Tool to Explore Surface Molecular Orientation and Ångström-Scale Depth Profiling. The Journal of Physical Chemistry B 126 (33), pp. 6113 - 6124 (2022)

Yu, C.-C.; Seki, T.; Wang, Y.; Bonn, M.; Nagata, Y.: Polarization-Dependent Sum-Frequency Generation Spectroscopy for Angstrom-Scale Depth Profiling of Molecules at Interfaces. Physical Review Letters 128 (22), 226001 (2022)

Chen, J.; Wang, Y.; Leibauer, B.; Seki, T.; Meister, K.; Meister, K.; Nagata, Y.; Bonn, M.: Tuning Ice Nucleation by Mussel-Adhesive Inspired Polyelectrolytes: The Role of Hydrogen Bonding. CCS Chemistry 4 (9), pp. 2890 - 2990 (2022)

Bernhardt, M. P.; Nagata, Y.; van der Vegt, N. F. A.: Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion- Water Pair Potentials Based on Ab Initio Molecular Dynamics Data. The Journal of Physical Chemistry Letters 13 (16), pp. 3712 - 3717 (2022)

Yu, C.-C.; Imoto, S.; Seki, T.; Chiang, K.-Y.; Sun, S.; Bonn, M.; Nagata, Y.: Accurate molecular orientation at interfaces determined by multimode polarization-dependent heterodyne-detected sum-frequency generation spectroscopy via multidimensional orientational distribution function. The Journal of Chemical Physics 156 (9), 094703 (2022)

Demmenie, M.; Kolpakov, P.; Nagata, Y.; Woutersen, S.; Bonn, D.: Scratch-Healing Behavior of Ice by Local Sublimation and Condensation. The Journal of Physical Chemistry C 126 (4), pp. 2179 - 2183 (2022)