643 citations · 1.2k across the 8 of their papers we have counts for
Showing 2006Show all
2 papers · 1 filter
cond-mat.mes-hall2006★ 4 cited
Current-Voltage Curves for Molecular Junctions Computed Using All-Electron Basis Sets
Charles W. Bauschlicher, John W. Lawson
We present current-voltage (I-V) curves computed using all-electron basis sets on the conducting molecule. The all-electron results are very similar to previous results obtained us…
cond-mat.mes-hall2006★ 58 cited
Transport in Molecular Junctions with Different Metallic Contacts
John W. Lawson, Charles W. Bauschlicher
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each me…