Molecular conductance junctions are structures in which single molecules or small groups of
molecules conduct electrical current between two electrodes. In such junctions, the …

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 …

Recent years have shown steady progress towards molecular electronics,, in which
molecules form basic components such as switches,,, diodes and electronic mixers. Often, a …

We provide a theoretical estimate of the thermoelectric current and voltage over a
Phenyldithiol molecule. We also show that the thermoelectric voltage is (1) easy to …

Abstract The Pb (Zr, Ti) O3 (PZT) disordered solid solution is widely used in piezoelectric
applications owing to its excellent electromechanical properties. Six different structural …

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 …

Ab initio total energy calculations reveal benzene-dithiolate molecules on a gold surface,
contacted by a monatomic gold STM tip to have two classes of low-energy conformations …

We present a theoretical study of spin-dependent transport through molecular wires bridging
ferromagnetic metal nanocontacts. We extend to magnetic systems a recently proposed …

We present calculations of the elastic and inelastic conductance through three different
hydrocarbon molecules connected to gold electrodes. Our method is based on a …

We report on a first principles analysis of quantum transport through molecular wires made
of 4, 4'bipyridine and 6-alkanedithiol contacted by Au electrodes. We investigate how charge …