Computational Spectroscopy and Reaction Dynamics

Authors

  • Pierre-Andre Cazade Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel
  • Stephan Lutz Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel
  • Myung Won Lee Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel
  • Markus Meuwly Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel;, Email: m.meuwly@unibas.ch

DOI:

https://doi.org/10.2533/chimia.2011.326

Keywords:

Computational spectroscopy, Molecular dynamics simulations, Reaction dynamics

Abstract

Physico- and bio-chemical processes on the femto- to picosecond time scale are ideally suited to be investigated with all-atom simulations. They include, amongst others, vibrational relaxation, ligand migration in sterically demanding environments (proteins, ices), or vibrational spectra. By comparing with experimental data, the results can be used to obtain an understanding of the mechanisms underlying the observations. Furthermore, most of these processes are sensitive to the intermolecular interactions. Therefore, detailed refinement of such interaction potentials is possible.

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Published

2011-05-26

How to Cite

[1]
P.-A. Cazade, S. Lutz, M. W. Lee, M. Meuwly, Chimia 2011, 65, 326, DOI: 10.2533/chimia.2011.326.