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Atomistic Simulations for Chemically Challenging Problems

By Markus Meuwly
Universität Basel

Correlating experimentally measurable quantities with the underlying atomic motions in condensed-phase systems is a challenging endeavor. Atomistic simulations have shown to provide such a link if accurate energy functions are employed and the processes of interest can be sampled for a sufficient amount of time. I will discuss application of such simulation techniques to modern spectroscopic techniques, such as 2-dimensional infrared spectroscopy, vibrational relaxation and chemical reactions treated with empirical force fields. The time scales inferred from experiment can then be interpreted at the structural level. The talk will highlight the prominent role of state-of-the art simulations in linking time-domain experiments with interpretations at the structural level.


  1. M. W. Lee, J. K. Carr, M. Goellner, P. Hamm and M. Meuwly J. Chem. Phys., 139, 054506 (2013)
  2.  J. Huang, M. Buchowiecki, T. Nagy, J. Vanicek and M. Meuwly PCCP, 16, 204-211 (2014)
  3.  J. Y. Reyes, T. Nagy and M. Meuwly PCCP, 16, 18533-18544 (2014)
  4. P. A. Cazade, F. Hedin, Z.-H. Xu and M. Meuwly J. Phys. Chem. B, 119, 3112-3122 (2015)