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SUMMARY:Department of Chemistry and Biochemistry Present Dr. Peter J. Rossky
DESCRIPTION;ENCODING=QUOTED-PRINTABLE:Colloquium=0D=0A=
DEPARTMENT OF CHEMISTRY AND BIOCHEMISTRY=0D=0A=
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Dr. Peter J. Rossky=0D=0A=
Professor, and Marvin K. Collie-Welch Regents Chair in Chemistry=0D=0A=
University of Texas, Austin=0D=0A=
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Friday, November 2, 2012                                              3:30 p.m., BSB C-105=0D=0A=
Refreshments 3:00-3:25 p.m.)=0D=0A=
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Exciton Dynamics and Dissociation in Conjugated Molecular  Materials=0D=0A=
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In order to develop a working chemical intuition about organic electronic materials, and particularly with the goal of developing design principles for organic photovoltaic materials, it appears to be imperative to understand the relationship between molecular-level structure and the electronic excited state phenomena of exciton migration and charge separation dynamics both within conjugated polymers and at organic donor/acceptor interfaces. In this presentation, recent progress in using a mixed quantum/classical non-adiabatic molecular dynamics simulation approach that employs an all-atom description of the intermolecular interactions coupled with a semi-empirical pi-electron Hamiltonian will be described. The results of exploring several systems at ambient temperature will be discussed. These will include phenylene-vinylene and thiophene oligomers, as well as cyanine and fullerene components.  The roles of molecular structural fluctuations and intermolecular electronic couplings, as well as the roles of donor and acceptor excited state alignments will be discussed. =0D=0A=
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For additional information contact Mrs. Barbara Rauls, 710-4926=0D=0A=

LOCATION:BSB C.105 Refreshments 3:00-3:25 p.m.
DTSTART;TZID=US_Central:20121102T153000
DTEND;TZID=US_Central:20121102T163000
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