Conjugated polymers1 are organic semiconductors and as such important materials for
applications in electronic and photonic devices. Prime examples are polymeric light-emitting …

Molecular electronics involves the use of single or small packets of molecules as the
fundamental units for computing. While initial targets are the substitution of solid-state wires …

This is the report of a DOE-sponsored workshop organized to discuss the status of our
understanding of charge-transfer processes on the nanoscale and to identify research and …

Gold is an element whose unique properties are strongly influenced by relativistic effects. A
large body of appropriate calculations now exists and its main conclusions are summarized …

Nanotechnology, science, and engineering spearhead the 21st century revolution that is
leading to fundamental breakthroughs in the way materials, devices, and systems are …

Recently, there have been significant advances in the fabrication and demonstration of
individual molecular electronic wires and diode switches. This paper reviews those …

We present the first in a series of microscopic studies of electrical transport through
individual molecules with metallic contacts. We view the molecules as “heterostructures” …

We report first-principles studies of electronic transport and rectification in molecular wires
attached to gold electrodes. Our ab initio calculation gives an accurate description of the …

The electrical properties of self-assembled monolayers (SAMs) on metal surfaces have been
explored for a series of molecules to address the relation between the behavior of a …

Green function and density functional theories are used to study electron transport
characteristics through single molecules addressed by two metallic contacts. Each contact is …