{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/80623"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/80623","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"First Principles Dynamics and Coarse-Grained Characterization of Photoisomerization in Complex Environments","abstract":"These reactions occur on ultrafast timescales, to which traditional transition state theories (TSTs) do not necessarily apply. To quantify the rates of such non-TST reactions, we have applied non-linear dimensionality reduction techniques to dynamical simulation data. Such techniques permit definition of simple, 1-dimensional reaction paths directly from dynamical simulation, without recourse to TST. 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