Dr. Yuki Nagata

Yuki Nagata studied chemical system engineering at the University of Tokyo in Japan and obtained his bachelor (2002) and master (2004) degrees. He then joined the group of Prof. Y. Tanimura at the Kyoto University in Japan for a PhD project. He worked on theoretical designing of multidimensional spectroscopy by means of molecular dynamics simulations and obtained his PhD degree in 2007. From 2007 to 2009 he worked as a research scientist at BASF SE in Germany. From 2009 to 2011 he worked at the University of California, Irvine with Prof. Shaul Mukamel as a postdoctoral researcher and studied the vibrational sum-frequency generation spectra of water at the water-lipid interface. Since August 2011 he has been working at the Max Planck Institute for Polymer Research in the department of M. Bonn. He was also appointed as a visiting associate professor at the Institute for Molecular Science in Japan from 2015 to 2017. 

Main Research Interests

Surface Spectroscopy 

  1. We focus on the structure and dynamics of water at the lipid/air/solid interfaces by using experimental sum-frequency generation (SFG) approaches.
  2. We develop a computational algorithm and code to compute SFG spectra, which allows us to compare the simulation data with the experimental observable directly. 
  3. We reveal the underlying physics of water and ice interfaces. 
  4. We Improve the computational description using ab initio molecular dynamics simulation.
  5. Furthermore, based on the experimental observable, we aim at improving the computational description using ab initio molecular dynamics simulation


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)
Sun, S.; Tang, F.; Imoto, S.; Moberg, D. R.; Ohto, T.; Paesani, F.; Bonn, M.; Backus, E. H. G.; Nagata, Y.: Orientational Distribution of Free O-H Groups of Interfacial Water is Exponential. Physical Review Letters 121 (24), 246101 (2018)
Smit, W. J.; Tang, F.; Sanchez, M. A.; Backus, E. H. G.; Xu, L. M.; Hasegawa, T.; Bonn, M.; Bakker, H. J.; Nagata, Y.: Excess Hydrogen Bond at the Ice-Vapor Interface around 200 K. Physical Review Letters 119 (13), 133003 (2017)
Perakis, F.; De Marco, L.; Shalit, A.; Tang, F. J.; Kann, Z. R.; Kühne, T. D.; Torre, R.; Bonn, M.; Nagata, Y.: Vibrational Spectroscopy and Dynamics of Water. Chemical Reviews 116 (13), pp. 7590 - 7607 (2016)
Nagata, Y.; Usui, K.; Bonn, M.: Molecular Mechanism of Water Evaporation. Physical Review Letters 115 (23), 236102 (2015)
Go to Editor View