University of Illinois Urbana-Champaign

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

Virshup, Aaron Michael

This item is only available for download by members of the University of Illinois community. Students, faculty, and staff at the U of I may log in with your NetID and password to view the item. If you are trying to access an Illinois-restricted dissertation or thesis, you can request a copy through your library's Inter-Library Loan office or purchase a copy directly from ProQuest.

Permalink

https://hdl.handle.net/2142/80623

Description

Title
First Principles Dynamics and Coarse-Grained Characterization of Photoisomerization in Complex Environments
Author(s)
Virshup, Aaron Michael
Issue Date
2009
Doctoral Committee Chair(s)
  • Clegg, Robert M.
  • Martinez, Todd J.
Department of Study
Physics
Discipline
Physics
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Chemistry, Physical
Language
eng
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. These simple reaction path models help to elucidate the role of conical intersection topography in determining rates of interstate population transfer.
Graduation Semester
2009
Type of Resource
text
Permalink
http://hdl.handle.net/2142/80623

Owning Collections

Graduate Dissertations and Theses at Illinois PRIMARY
Graduate Theses and Dissertations at Illinois
Dissertations and Theses - Physics
Dissertations in Physics