237 citations · 590 across the 5 of their papers we have counts for
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Models of Electrodes and Contacts in Molecular Electronics
San-Huang Ke, Harold U. Baranger, Weitao Yang
Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important…
Molecular Conductance: Chemical Trends of Anchoring Groups
San-Huang Ke, Harold U. Baranger, Weitao Yang
Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the mole…
Electron Transport Through Molecules: Self-consistent and Non-self-consistent Approaches
San-Huang Ke, Harold U. Baranger, Weitao Yang
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under…