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Clegg, Robert M. Martinez, Todd J. Virshup, Aaron Michael 2015-09-25T20:03:20Z 2015-09-25T20:03:20Z 10000-01-01 2009 2009 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. These simple reaction path models help to elucidate the role of conical intersection topography in determining rates of interstate population transfer. Made available in DSpace on 2015-09-25T20:03:20Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 3395526.pdf: 2609450 bytes, checksum: d7a5a4e503cbd5a8bfd18cc6c4fe9257 (MD5) Previous issue date: 2009 Embargo set by: Seth Robbins for item 81905 Lift date: Forever Reason: Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs U of I Only 229 p. Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2009. http://hdl.handle.net/2142/80623 (MiAaPQ)AAI3395526 eng Chemistry, Physical First Principles Dynamics and Coarse-Grained Characterization of Photoisomerization in Complex Environments text Physics Physics University of Illinois at Urbana-Champaign Dissertation Ph.D.