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2005 | OriginalPaper | Chapter
Theoretical Studies of Ultrafast Electron Transfer Reactions in Condensed Phases
Authors : Ivan Kondov, Haobin Wang, Michael Thoss
Published in: High Performance Computing in Science and Engineering, Munich 2004
Publisher: Springer Berlin Heidelberg
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In this report we present dynamical simulations of ultrafast electron transfer (ET) reactions in mixed valence compounds in solution and at dye-semiconductor interfaces. The dynamical calculations are based on the self-consistent hybrid approach. To study the ET dynamics we consider the population dynamics of the donor/acceptor states as well as pump-probe spectra for these reactions. In addition, results of electronic structure calculations for small models of dye-semiconductor complexes are presented.