Related papers: Image effects in transport at metal-molecule inter…
Over the past decade, experimental microscopy and spectroscopy have made significant progress in the study of the morphological, optical, electronic and transport properties of materials. These developments include higher spatial…
Photo-ionization induced ultrafast electron dynamics is considered as a precursor to the slower nuclear dynamics associated with molecular dissociation. Here, using ab initio multielectron wave-packet propagation method, we study the…
We describe a new model for image propagation through open air in the presence of changes in the index of refraction (e.g. due to turbulence) using the theory of optimal transport. We describe the relationship between photon density, or…
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…
We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…
We theoretically analyze correlation effects on the transport properties of a benzene molecule that are mediated by interactions between the motion of the nuclei and the transmitted charge. We focus on the lowest-lying molecular vibrational…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
The phase offset between surface charge modulation and geometric undulations in a corrugated nanochannel provides a tunable mechanism for rectified, diode-like ion transport under purely pressure-driven conditions: reversing the applied…
We develop a correlation-corrected transport theory in order to predict ionic and polymer transport properties of membrane nanopores in physical conditions where mean-field electrostatics breaks down. The experimentally observed low KCl…
We study charge transport driven by deformations in molecular rings and chains. Level crossings and the associated Longuet-Higgins phase play a central role in this theory. In molecular rings a vanishing cycle of shears pinching a gap…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
Intermolecular charge transfer reactions are key processes in physical chemistry. The electron-transfer rates depend on a few system's parameters, such as temperature, electromagnetic field, distance between adsorbates and, especially, the…
Plasmon drag effect is studied theoretically and experimentally in gold films with a sine-wave height profile. Numerical simulations based on the modified electromagnetic momentum loss approach are shown to correctly describe the…
Molybdenum supported thin films of ScN, MgO and NaF with a Cu adatom have been studied in the framework of density functional theory. We have observed a charge transfer from the metal/film interface to the Cu atom and investigated its…
Photoinduced charge-transfer excitations are key to understand the primary processes of natural photosynthesis and for designing photovoltaic and photocatalytic devices. In this paper, we use Bacteriochlorophyll dimers extracted from the…
Conducting submicron particles are well-suited as filler particles in non-conducting polymer matrices to obtain a conducting composite with a low percolation threshold. Going to nanometer-sized filler particles imposes a restriction to the…
We report a computational strategy to obtain the charges of individual dielectric particles from experimental observation of their interactions as a function of time. This strategy uses evolutionary optimization to minimize the difference…
The influence of the charging effects on the transport characteristics of a molecular wire bridging two metallic electrodes in the limit of weak contacts is studied by generalized Breit-Wigner formula. Molecule is modeled as a quantum dot…