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Quantum interference effects and decoherence mechanisms in single-molecule junctions are analyzed employing a nonequilibrium Green's function approach. Electrons tunneling through quasi-degenerate states of a nanoscale molecular junction…

We measure the low bias conductance of a series of substituted benzene diamine molecules while breaking a gold point contact in a solution of the molecules. Transport through these substituted benzenes is by means of nonresonant tunneling…

This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…

We study effects of electron-electron interactions on the steady-state characteristics of a hexagonal molecular ring in a magnetic field, as a model for a benzene molecular junction. The system is driven out of equilibrium by applying a…

We investigate the thermopower of a metal-molecule-metal junction taking into account thermal effects on the junction. Based on analytical expressions and numerical simulations we show that the thermoelectric potential reveals valuable…

The scanning-tunneling-microscope-induced luminescence emerges recently as an incisive tool to measure the molecular properties down to the single-molecule level. The rapid experimental progress is far ahead of the theoretical effort to…

An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…

We elucidate the multi-particle transport of pair- and spin-tunnelings in strongly correlated interfaces. Not only usual single-particle tunneling but also interaction-induced multi-particle tunneling processes naturally arise from a…

We examine current fluctuations in tunnel junctions driven by a superposition of a constant and a sinusoidal voltage source. In standard setups the external voltage is applied to the tunneling element via an impedance providing an…

We present general first principles derivation of expression for current-induced forces. The expression is applicable in non-equilibrium molecular systems with arbitrary intra-molecular interactions and for any electron-nuclei coupling. It…

The simplicity of single-molecule junctions based on direct bonding of a small molecule between two metallic electrodes make them an ideal system for the study of fundamental questions related to molecular electronics. Here we study the…

Conical intersections are crossing points or lines between two or more adiabatic electronic potential energy surfaces in the multi-dimensional coordinate space of colliding atoms and molecules. Conical intersections and corresponding…

We study the optical rectification in a metallic tunnel junction. We consider a planar junction in a Kretschmann configuration and measure the photon-assisted tunneling under infrared illumination at $\lambda= 1.5\, \mu \mathrm{m}$. To…

We present a microscopic model for a line junction formed by counter or co-propagating single mode quantum Hall edges corresponding to different filling factors. The ends of the line junction can be described by two possible current…

It is generally assumed that for ionization processes, which occur in slow atomic collisions, the coupling of the colliding system to the quantum radiation field is irrelevant. Here we show, however, that -- contrary to expectations -- such…

Effects of the electron-electron interaction on tunneling into a metal in ultra-high magnetic field (ultra-quantum limit) are studied. The range of the interaction is found to have a decisive effect both on the nature of the field-induced…

A framework for estimating heating and expected temperature rise in current carrying molecular junctions is described. Our approach is based on applying the Redfield approximation to a tight binding model for the molecular bridge…

We have investigated theoretically the effects of the charging energy to the normal metal--insulator--superconductor (NIS) tunnel junction used as a thermometer. We demonstrate by numerical calculations how the charging effects modify NIS…

Using the quantum molecular dynamics model, we aim to investigate the emis- sion of light complex particles, and degree of stopping reached in heavy-ion colli- sions. We took incident energies between 50 and 1000 MeV/nucleon. In addition,…

On the basis of the Keldysh method of non-equilibrium systems, we develop a theory of electron tunneling in normal-metal/superconductor junctions. By using the tunneling Hamiltonian model (being appropriate for the tight-binding systems),…