Electronic transport properties of single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions, and by means of scanning tunneling microscopes. In parallel, many theoretical tools have been developed and refined for describing such transport properties and for obtaining numerical predictions. Most prominent among these theoretical tools are those based upon density functional theory. In this review, theory and experiment are critically compared, and this confrontation leads to several important conclusions. The theoretically predicted trends nowadays reproduce the experimental findings well for series of molecules with a single well-defined control parameter, such as the length of the molecules. The quantitative agreement between theory and experiment usually is less convincing, however. Two main sources for the quantitative discrepancies can be identified. Experimentally, the atomic structure of the junction typically realized in the measurement is not well known, so simulations rely on plausible scenarios. In theory, correlation effects can be included only in approximations that are difficult to control for experimentally relevant situations. Therefore, one typically expects qualitative agreement with present modeling tools; in exceptional cases a quantitative agreement has already been achieved. For further progress, benchmark systems are required that are sufficiently well defined by experiment to allow quantitative testing of the approximation schemes underlying the theoretical modeling. Several key experiments can be identified suggesting that the present description may even be qualitatively incomplete in some cases. Such key experimental observations and their current models are also discussed here, leading to several suggestions for extensions of the models toward including dynamic image charges, electron correlations, and polaron formation.

In this paper we present an experiment where we measured the quantum coherence of a quasiparticle injected at a well-defined energy above the Fermi sea into the edge states of the integer quantum Hall regime. Electrons are introduced in an electronic Mach-Zehnder interferometer after passing through a quantum dot that plays the role of an energy filter. Measurements show that above a threshold injection energy, the visibility of the quantum interferences is almost independent of the energy. This is true even for high energies, up to $130 \mu \mathrm{eV}$, well above the thermal energy of the measured sample. This result is in contradiction with our theoretical predictions, which instead predict a continuous decrease of the interference visibility with increasing energy.

The aim of this work was to maximize the homogeneity of fixed- or variable-diameter Halbach array of discrete magnets by optimizing the angular rotation of individual magnets within each ring of the array. Numerical simulations have been performed for magnet arrays with various length:radius ratios (L/R) using a dipole-approximation model. These simulations used an uninformed random-search algorithm, with the initial state corresponding to the classical Halbach dipole configuration. Two different classes of systems were studied, one with magnet rings of constant radius, and the other in which the radius of the rings was allowed to vary to increase the homogeneity. Simulation results showed that for a fixed-diameter array optimization of the angular orientation of individual magnets increased the homogeneity by ~17% for very short magnets, with the improvement dropping to ~5% for L/R values greater than ~3:1, where the homogeneity was measured over a region-of-interest equal to one-half the diameter of the magnet array. An empirical formula was derived which allows easy estimation of the required magnetization angles for any L/R. For a 23-ring variable diameter magnet with L/R of ~4:1 the optimization procedure produces an increase in homogeneity of ~18%.

Experimental studies of electron transport through an edge-fused porphyrin oligomer in a graphene junction are interpreted within a Hubbard dimer framework.

Since the work of Walter Schottky, it is known that the shot-noise power for a completely uncorrelated set of electrons increases linearly with the time averaged current. At zero temperature and in the absence of inelastic scattering the linearity relation between noise power and average current is quite robust, in many cases even for correlated electrons. Through high-bias shot-noise measurements on single Au atom point contacts, we find that the noise power in the high-bias regime shows highly non-linear behavior even leading to a decrease in shot noise with voltage. We explain this non-linearity using a model based on quantum interference of electron waves with varying path difference due to scattering from randomly distributed defect sites in the leads, which makes the transmission probability for these electrons both energy and voltage dependent.

Shot noise measurements on atomic and molecular junctions provide rich information about the quantum transport properties of the junctions and on the inelastic scattering events taking place in the process. Dissipation at the nanoscale, a problem of central interest in nano-electronics, can be studied in its most explicit and simplified form. Here, we describe a measurement technique that permits extending previous noise measurements to a much higher frequency range, and to much higher bias voltage range, while maintaining a high accuracy in noise and conductance. We also demonstrate the advantages of having access to the spectral information for diagnostics.