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The discovery of novel phases of matter is at the core of modern physics. In quantum materials, subtle variations in atomic-scale interactions can induce dramatic changes in macroscopic properties and drive phase transitions. Despite their…
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are…
We study the noise spectra of a many-level quantum dot coupled to two electron reservoirs, when interactions are taken into account only on the dot within the Hartree-Fock approximation. The dependence of the noise spectra on the…
In this work the coupled motion of two different phases of {\Sigma}5(210)[001] grain boundaries were investigated by molecular dynamics simulations of fcc Cu. The effect of interfacial structural phase transitions is shown to have a…
Exciting electrons in solids with intense light pulses offers the possibility of generating new states of matter through nonthermal means and controlling their macroscopic properties on femto- to picosecond timescales. One way to manipulate…
Inserting molecular monolayers within metal / semiconductor interfaces provides one of the most powerful expressions of how minute chemical modifications can affect electronic devices. This topic also has direct importance for technology as…
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…
We study inelastic vibration-assisted charge transfer effects in two-site molecular junctions, focusing on signatures of vibrational anharmonicity on the electrical characteristics and the thermoelectric response of the junction. We…
In a companion paper, we have developed a phase-space electronic structure theory of molecules in magnetic fields, whereby the electronic energy levels arise from diagonalizing a phase-space Hamiltonian $\hat H_{PS}(\bf{X},\bf{\Pi})$ that…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
The effect of non-equilibrium constraints and dephasing on the circulating currents in molecular junctions are analyzed. Circulating currents are manifestations of quantum effects and can be induced either by externally applied bias or an…
Mechanical displacements of a nanoelectromechanical system (NEMS) shift the electron trajectories and hence perturb phase coherent charge transport through the device. We show theoretically that in the presence of a magnetic feld such…
Biomembranes wrapping cells and organelles are not only the partitions that separate the insides but also dynamic fields for biological functions accompanied by membrane shape changes. In this review, we discuss the spatiotemporal patterns…
A stationary body that is out of thermal equilibrium with its environment, and for which the electric susceptibility is non-reciprocal, experiences a quantum torque. This arises from the spatially non-symmetric electrical response of the…
We have carried out calculations of electron transport through a metal-molecule-metal junction with metal nanoclusters taking the part of electrodes. We show that negative differential resistance peaks could appear in the current-voltage…
Electronic transport in a model molecular device coupled to local phonon modes is theoretically analyzed. The method allows for obtaining an accurate approximation of the system's quantum state irrespective of the electron and phonon energy…
Recent developments in nanoscale experimental techniques made it possible to utilize single molecule junctions as devices for electronics and energy transfer with quantum coherence playing an important role in their thermoelectric…
Transport phenomena are ubiquitous throughout the science, engineering and technology disciplines as it concerns energy, mass, charge and information exchange between systems. In particular, energy transport in the nanoscale regime has…
Nonlinear effects in emission and absorption spectra of gaseous systems are considered. It is shown that level splitting can be detected spectroscopically even if it is below the Doppler width. Conditions for distinguishing interference…
In this work we investigate the effects of the electron-electron interaction between a molecular junction and the metallic leads in time-dependent quantum transport. We employ the recently developed embedded Kadanoff-Baym method [Phys. Rev.…