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National Repository of Grey Literature 1 records found  Search took 0.01 seconds. 
Electronic Structure Effects in Molecular Junctions
 Marek, Štěpán ; Korytár, Richard (advisor) ; Frederiksen, Thomas (referee) ; Vázquez Melis, Héctor (referee)
Molecular electronics is a field investigating transport and transport induced phenom- ena on the one of the smallest functional circuit components - molecules. In this work, we explore the effect of electronic structure effects on the conductance and rotation of the molecules in the junction. We use density functional theory, GW approximation and simple analytical models to understand experimentally observed phenomena and warn about possible drawbacks of adapting GW for cluster based conductance calculations. 1
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