Spectroscopy Modelled by Simulations

Dr. Yuki Nagata

Spectroscopies are the powerful techniques to investigate the structures and dynamics of liquids, biological systems, and electric structure of materials.

The spectra are, however, sometimes complicated and simulation studies are very useful tools to understand them. By using molecular dynamics simulations (and ab initio calculations), we are simulating the spectra of glassy systems and water/lipid interfaces, giving atomistic descriptions of the dynamics and structures of a system. In addition, we are proposing a new experimental technique so-called multidimensional spectroscopies and stimulate the experimentalists by reporting what we can obtain from this new type of experiment.

1. Y. Nagata and Y. Tanimura, J. Chem. Phys. 124, 024508 (2006).
2. Y. Nagata, T. Hasegawa, and Y. Tanimura, J. Chem. Phys. 124, 19504 (2006)
3. Y. Nagata, Y. Tanimura, and S. Mukamel, J. Chem. Phys. 126, 204703 (2008).
4. Y. Nagata and S. Mukamel, J. Am. Chem. Soc. 132, 6434 (2010).
5. Y. Nagata and S. Mukamel, J. Am. Chem. Soc. 133, 3276 (2011).