279 citations · 611 across the 4 of their papers we have counts for
4 papers
Formation and Evolution of Single Molecule Junctions
M. Kamenetska, M. Koentopp, A. C. Whalley +5
We analyze the formation and evolution statistics of single molecule junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl phosphine link groups by measuring…
Density functional calculations of nanoscale conductance
Max Koentopp, Connie Chang, Kieron Burke +1
Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can…
Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula
Kieron Burke, Max Koentopp, Ferdinand Evers
Standard first principles calculations of transport through single molecules miss exchange-correlation corrections to the Landauer formula. From Kubo response theory, both the Land…
The conductance of molecular wires and DFT based transport calculations
F. Evers, F. Weigend, M. Koentopp
The experimental value for the zero bias conductance of organic molecules coupled by thiol-groups to gold electrodes tends to be much smaller than the theoretical result based on d…