| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5392001 | Chemical Physics Letters | 2006 | 6 Pages |
Abstract
A doubly linked porphyrin-fullerene dyad is studied by molecular dynamics (MD) simulations in polar and non-polar solvent, as well as in vacuum. Optimisation of the MD structures with density functional methods validates the electronic structure calculations relevant to describing photoinduced electron-transfer and related properties in the dyad.
Related Topics
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Physical and Theoretical Chemistry
Authors
Kirsi Tappura, Oana Cramariuc, Teemu L.J. Toivonen, Terttu I. Hukka, Tapio T. Rantala,