most citedFirst-principles calculation of the thermoelectric figure of merit for [2,2]paracyclophane-based single-molecule junctions

77 citations · 107 across the 2 of their papers we have counts for

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2 papers

cond-mat.mes-hall2015★ 77 cited

First-principles calculation of the thermoelectric figure of merit for [2,2]paracyclophane-based single-molecule junctions

Marius Bürkle, Thomas J. Hellmuth, Fabian Pauly +1

Here we present a theoretical study of the thermoelectric transport through {[}2,2{]}para\-cyclo\-phane-based single-molecule junctions. Combining electronic and vibrational struct…

cond-mat.mes-hall2013★ 30 cited

Influence of vibrations on electron transport through nanoscale contacts

Marius Bürkle, Janne K. Viljas, Thomas J. Hellmuth +4

In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It com…