First Principles Dynamics and Coarse-Grained Characterization of Photoisomerization in Complex Environments

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Physics

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2015

Author dc:creator

• Virshup, Aaron Michael

Contributors dc:contributor

• Clegg, Robert M.
• Martinez, Todd J.

• Chemistry, Physical

Language dc:language

eng

Identifier

(MiAaPQ)AAI3395526

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/80623