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Reversible covalent or supramolecular bonds play an important role in materials science and in biological systems. The equilibrium between open and closed bonds and the association rate can be controlled thermally, chemically, by mechanical…
Finite-bias electron transport through single molecules generally induces nonequilibrium molecular vibrations (phonons). By a mapping to a Fokker-Planck equation, we obtain analytical scaling forms for the nonequilibrium phonon distribution…
We present calculations of spin-dependent electron transport through single organic molecules bridging pairs of iron nanocontacts. We predict the magnetoresistance of these systems to switch from positive to negative with increasing applied…
Recent progress in the field of molecular electronics has revealed the fundamental importance of the coupling between the electronic degrees of freedom and specific vibrational modes. Considering the examples of a molecular dimer and a…
Using the Lindblad equation approach, we study the nonequilibrium stationary state of a benzene ring connected to two reservoirs in the large bias regime, a prototype of a generic molecular electronic device. We show the emergence of an…
For the study of molecular spin junctions, we take into account two types of couplings between the molecule and the metal leads: (i) electron transfer that gives rise to net current in the biased junction and (ii) energy transfer between…
In this work we theoretically study steady state thermoelectric transport through a single-molecule junction with a long chain-like bridge. Electron transmission through the system is computed using a tight-binding model for the bridge. We…
Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid…
We study spin-dependent transport in a suspended carbon nanotube quantum dot in contact with two ferromagnetic leads and with the dot's spin coupled to the flexural mechanical modes. The spin-vibration interaction induces spin-flip…
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…
Molecular bridges covalently bonded to two ferromagnetic electrodes can transform ferromagnetic materials and produce intriguing spin transport characteristics. This paper discusses the impact of molecule induced strong coupling on spin…
The nonequilibrium dynamics of molecular devices is studied in the framework of a generic model for single-molecule transistors: a resonant level coupled by displacement to a single vibrational mode. In the limit of a broad level and in the…
This study deals with vibroacoustics under heavy fluid loading conditions. Considerable attention has been and remains focused on this subject not only because industry is very concerned but also because of mathematical difficulties that…
In quantum dots or molecules with vibrational degrees of freedom the electron-vibron coupling renormalizes the electronic charging energy. For sufficiently strong coupling, the renormalized charging energy can become negative. Here, we…
We investigate electron transport through a mixed-valence molecular complex in which an excess electron can tunnel between hetero-valent transition metal ions, each having a fixed localized spin. We show that in this class of molecules the…
We study the effect of resonances associated with complex molecular interaction of Rydberg atoms on Rydberg blockade. We show that densely-spaced molecular potentials between doubly-excited atomic pairs become unavoidably resonant with the…
Our computer simulations have shown that the large-scale conformational dynamics of a short oligomeric fragment of thermoresponsive polymers resemble the mechanical movement of nonlinear bistable systems. The oligomers demonstrate…
We report first principles investigation of time-dependent current of molecular devices under a step-like pulse.Our results show that although the switch-on time of the molecular device is comparable to the transit time, much longer time is…
Electron transport through a single-level quantum dot weakly coupled to Luttinger liquid leads is considered in the master equation approach. It is shown that for a weak or moderately strong interaction the differential conductance…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…