Related papers: Molecular Transport Junctions: Propensity Rules fo…
In a system with strong local repulsive interactions it should be more difficult to add an electron than to extract one. We make this idea precise by deriving various exact sum rules for the one-particle spectral function independent of the…
The thermoelectric transport through a molecular bridge is discussed, with an emphasis on the effects of inelastic processes of the transport electrons caused by the coupling to the vibrational modes of the molecule. In particular it is…
We present a technique to calculate the transport properties through one-dimensional models of molecular wires. The calculations include inelastic electron scattering due to electron-lattice interaction. The coupling between the electron…
Electronic properties of heterostructures in which a finite number of Mott-insulator layers are sandwiched by semi-infinite metallic leads are investigated by using the dynamical-mean-field method combined with the Keldysh Green's function…
Electron transfer processes at molecule-semiconductor interfaces involve a complex mixture of thermionic, tunneling and hopping events. Traditionally these processes have been modeled in a piece-meal fashion, relying on phenomenological…
Conventional methods to measure the dispersion relations of collective spin excitations involve probing bulk samples with particles such as neutrons, photons or electrons, which carry a well-defined momentum. Open-ended finite-size spin…
Recent progress in measuring the transport properties of individual molecules has triggered a substantial demand for {\it ab initio} transport calculations. Even though program packages are commercially available and placed on custom…
For defining the conductance of single molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport mechanisms, namely coherent tunnelling and vibrationally induced hopping compete…
We use ab initio electronic-structure methods to investigate random-matrix theory (RMT) universality in molecular electronic structure. Using single-reference electronic structure methods, including Hartree-Fock, configuration-interaction…
We present a theoretical analysis aimed at understanding electrical conduction in molecular tunnel junctions. We focus on discussing the validity of coherent versus incoherent theoretical formulations for single-level tunneling to explain…
Redox molecular junctions are molecular conduction junctions that involve more than one oxidation state of the molecular bridge. This property is derived from the ability of the molecule to transiently localize transmitting electrons,…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
Studies of models of current flow behaviour in Electrical Impedance Tomography (EIT) have shown that the current density distribution varies extremely rapidly near the edge of the electrodes used in the technique. This behaviour imposes…
Inelastic electron scattering by the adsorbate covered Pt(100) single crystal surface is studied by Disappearance Potential Spectroscopy and density of states (DOS) calculations. Two peculiar channels of elastic electron consumption are…
The inelastic electron tunneling spectrum (IETS)of highly oriented pyrolitic graphite (HOPG) has been measured with scanning tunneling spectroscopy (STS) at 6K. The observed spectral features are in very good agreement with the vibrational…
General and explicit predictions from the integrated perturbation theory (iPT) for power spectra and correlation functions of biased tracers are derived and presented in the one-loop approximation. The iPT is a general framework of the…
We report a detailed investigation on the properties of correlation spectra for cold atoms under the condition of Electromagnetically Induced Transparency (EIT). We describe the transition in the system from correlation to anti-correlation…
We report first-principles calculations of the inelastic current-voltage (I-V) characteristics of a gold point contact and a molecular junction in the nonresonant regime. Discontinuities in the I-V curves appear in correspondence to the…
The description of fluid mixtures molecular behavior is significant for various industry fields due to the complex composition of fluid found in nature. Statistical mechanics approaches use intermolecular interaction potential to predict…
Optical spectroscopy in the gas phase is a key tool to elucidate the structure of atoms and molecules and of their interaction with external fields. The line resolution is usually limited by a combination of first-order Doppler broadening…