Sending report ...NCN at Northwestern: Student Leadership Council Seminars
Exploring Electron Transfer with Density Functional Theory
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Supporting Documents
- Presentation (with audio) (SWF)
- Presentation Slides (PDF, 23.96 Mb)
- Podcast (video) What's this? (MP4, 39.17 Mb)
- Podcast (audio) What's this? (MP3, 24.92 Mb)
| Contributor(s) | Troy Van Voorhis Massachusetts Institute of Technology NCN SLC@Northwestern (submitter) Northwestern University, Evanston |
|---|---|
| Abstract | This talk will highlight several illustrative applications of constrained density functional theory (DFT) to electron transfer dynamics in electronic materials. The kinetics of these reactions are commonly expressed in terms of well known Marcus parameters (driving force, reorganization energy and diabatic coupling) that are often difficult to predict using DFT. We show that constrained DFT provides a practical solution to many of these problems by making the charge on the acceptor an independent natural variable. We use this technique to examine localization/delocalization transitions in molecular wires, spindependent charge recombination in electroluminescent materials and charge transfer dynamics through a molecular junction. |
| Biography | Troy Van Voorhis Assistant Professor, Department of Chemistry, Massachusetts Institute of Technology B.A. Rice University 1997 Ph. D. University of California at Berkeley 2001 |
| Sponsored by | Northwestern University NCN Student Leadership Council Network for Computational Nanotechnology |
| Cite this work | If you reference this work in a publication, please cite as follows: |
| Date posted | 03 Jul, 2006 |
| Time | June 02, 2006 |
| Location | Northwestern University, Evanston, IL |
| Type | Online Presentations |
| Tags |
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7.3 Ranking Series
Part of: NCN at Northwestern: Student Leadership Council Seminars
NCN at Northwestern: Student Leadership Council Seminars
Type Series Contributor(s) NCN SLC@Northwestern Date 05 Nov, 2006 Avg. Rating (1) Rate this This series is organized by NCN students at Northwestern University. Speakers are invited by the Student Leadership Council to visit Northwestern to interact with students and faculty, and to present a research seminar on their research in Computational Nanotechnology. Significant interaction …
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