Related papers: Vibronic effects on resonant electron conduction t…
We present calculations of the inelastic vibrational signals in the electrical current through a graphene nanoconstriction. We find that the inelastic signals are only present when the Fermi-level position is tuned to electron transmission…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
Controlling electronic transport through a single-molecule junction is crucial for molecular electronics or spintronics. In magnetic molecular devices, the spin degree-of-freedom can be used to this end since the magnetic properties of the…
This short review presents a few case studies of finite electron systems for which strong correlations play a dominant role. In simple metal clusters, the valence electrons determine stability and shape of the clusters. The ionic skeleton…
Using a first principles approach, we study the electron transport properties of a new class of molecular wires containing fluorenone units, whose features open up new possibilities for controlling transport through a single molecule. We…
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…
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 treatment of the previous paper is extended to molecular wires. Specifically, the effect of electron-vibrational interactions on the electronic transport induced by femtosecond $\omega+2\omega$ laser fields along unbiased molecular…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
We propose an objective and robust method to extract the electrical conductance of single molecules connected to metal electrodes from a set of measured conductance data. Our method roots in the physics of tunneling and is tested on…
The low-temperature transport properties of a molecule are studied in the field-effect transitor geometry. The molecule has an internal mechanical mode that modulates its electronic levels and renormalizes both the interactions and the…
We present a comprehensive study of the photon energy ($h \nu$) dependent line-shape evolution of molecular orbital signals of large $\pi$-conjugated molecules by resonant photoelectron spectroscopy (RPES). A comparison to RPES data of…
Interest in the bulk transition metal dichalcogenides for their electronic, photovoltaic, and optical properties has grown and led to their use in many technological applications. We present a systematic investigation of their interlinked…
Self-assembled molecular structures have been intensively used in molecular electronics and spintronics. However, detailed nature of the interfaces between molecular layers and extended metallic contacts used to bias the real devices…
Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…
The low-frequency vibrational spectrum of an isolated nanometer-scale solid differs dramatically from that of a bulk crystal, causing the decay of a localized electronic state by phonon emission to be inhibited. We show, however, that an…
Photoemission and tunneling spectroscopies measure the energies at which single electrons can be added to or removed from an electronic system. Features observed in such spectra have revealed electrons coupling to vibrational modes of ions…
Two recent experimental (Li, J.~\emphj{et al}, \emph{Proc.\ Natl.\ Acad.\ Sci.\ U.~S.~A.} {\bf 2014}, 111, 1282-1287) and theoretical studies (B\^aldea, I, \emph{Phys.\ Chem.\ Chem.\ Phys.}\ {\bf 2014}, 16, 25942-25949) have addressed the…
In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…
Vibrational-electronic (vibronic) resonance and its role in energy and charge transfer has been experimentally and theoretically investigated in several photosynthetic proteins. Using a dimer modeled on a typical photosynthetic protein, we…