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Understanding and controlling heat transport in molecular junctions would provide new routes to design nanoscale coupled electronic and phononic devices. Using first principles full quantum calculations, we tune thermal conductance of a…
We studied the voltage and temperature dependency of the dynamic conductance of normal metal-MgB2 junctions obtained either with the point-contact technique (with Au and Pt tips) or by making Ag-paint spots on the surface of high-quality…
We present a systematic ab-initio study of the length dependence of the thermopower in molecular junctions. The systems under consideration are small saturated and conjugated molecular chains of varying length attached to gold electrodes…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. During this experiment, a two-dimensional differential…
We develop a theory of the conductance of superconductor/normal metal/superconductor junctions in the case where the superconducting order parameter has d-wave symmetry. At low temperature the conductance is proportional to the square root…
We study the effects of gating and contact geometry on current through self-assembled monolayers of conjugated molecules strongly coupled to gold electrodes by sulfur ``anchor groups''. The current changes by more than an order of magnitude…
We perform electrical transport measurements in graphene with several sample geometries. In particular, we design ``invasive'' probes crossing the whole graphene sheet as well as ``external'' probes connected through graphene side arms. The…
We present periodic Density Functional Theory calculations of the electronic properties of molecular junctions formed by amine-, and thiol-terminated alkane chains attached to two metal (Au, Ag) electrodes. Based on extensive analysis that…
We present a theoretical study of spin-dependent transport through molecular wires bridging ferromagnetic metal nanocontacts. We extend to magnetic systems a recently proposed model that provides a em quantitative explanation of the…
Using spin density functional theory we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating sequence. Chains longer than 4 atoms develop a half-metallic…
The electrical conductance of atomic metal contacts represents a powerful tool to detect nanomagnetism. Conductance reflects magnetism through anomalies at zero bias -- generally with Fano lineshapes -- due to the Kondo screening of the…
There are various quantum chemical approaches for an ab initio description of transfer integrals within the framework of Marcus theory in the context of electron transfer reactions. In our article we aim to calculate transfer integrals in…
We investigate the effects of lateral interactions on the conductance of two molecules connected in parallel to semi-infinite leads. The method we use combines a Green function approach to quantum transport with density functional theory…
We report on dynamical quantum transport simulations for realistic molecular devices based on an approximate formulation of time-dependent Density Functional Theory with open boundary conditions. The method allows for the computation of…
The electronic and thermoelectric properties of molecular junctions formed from iron and ruthenium metal-acetylide were studied using complementary experimental techniques and quantum chemical simulations. We performed physical…
We study theoretically the length dependence of both conductance and thermopower in metal-molecule-metal junctions made up of dithiolated oligophenylenes contacted to gold electrodes. We find that while the conductance decays exponentially…
We discuss the minimum value of the zero-bias differential conductance $G_{\textrm{min}}$ in a junction consisting of a normal metal and a nodal superconductor preserving time-reversal symmetry. Using the quasiclassical Green function…
Structural disorder is present in almost all experimental measurements of electronic transport through single molecules or molecular wires. To assess its influence on the conductance is computationally demanding, because a large number of…
Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on…