Related papers: Modeling electrostatic and quantum detection of mo…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
The ballistic performance of electron transport in nanowire transistors is examined using a 10 orbital sp3d5s* atomistic tight-binding model for the description of the electronic structure, and the top-of-the-barrier semiclassical ballistic…
The shape of a molecule determines its physicochemical and biological properties. However, it is often underrepresented in standard molecular representation learning approaches. Here, we propose using the Euler Characteristic Transform…
Classical molecular dynamics and electro-diffusion theories have achieved profound success in elucidating ion selectivity and gating mechanisms. However, reconciling strict selectivity with high flux permeation in Angstrom-scaled biological…
A scanning tunneling microscope is used to study the fluorescence of a model charged molecule (quinacridone) adsorbed on a sodium chloride (NaCl)-covered metallic sample. Fluorescence from the neutral and positively charged species is…
Colloidal nanoparticles developed as interesting objects to establish two- or three-dimensional super-structures with properties not known from conventional bulk materials. Beyond, the properties can be tuned and quantum effects can be…
Understanding of the electroluminescence (EL) mechanism in optoelectronic devices is important for further optimization of their efficiency and effectiveness. Here, a quantum mechanical approach is formulated for modeling EL processes in…
Recent advances in scanning transmission electron and scanning tunneling microscopies allow researchers to measure materials structural and electronic properties, such as atomic displacements and charge density modulations, at an Angstrom…
Network tomography refers to the use of inference techniques for inferring internal network states from end-to-end probes. Quantum probes, implemented by sending blocks of $n$ coherent-state pulses augmented with continuous-variable (CV)…
The nature of light-induced structures in attosecond transient absorption spectroscopy of molecular systems is investigated theoretically. It is shown how nuclear dynamics affect these structures. We find that a theoretical three-surface…
We have combined scanning tunneling microscopy with inelastic electron tunneling spectroscopy (IETS) and density functional theory (DFT) to study a tetracyanoethylene monolayer on Ag(100). Images show that the molecules arrange in locally…
We show that the effect of measurement back-action results in the generation of multiple many-body spatial modes of ultracold atoms trapped in an optical lattice, when scattered light is detected. The multipartite mode entanglement…
Coherent control, a central concept in physics and chemistry, has sparked significant interest due to its ability to fine-tune interference effects in atoms and individual molecules for applications ranging from light-harvesting complexes…
As the dimensions of a conductor approach the nano-scale, quantum effects will begin to dominate its behavior. This entails the exciting possibility of controlling the conductance of a device by direct manipulation of the electron wave…
As characteristic lengths in plasmonics rapidly approach the sub-nm regime, quantum-informed models that can capture those aspects of the quantum nature of the electron gas that are not accessible by the standard approximations of classical…
Electro-optic modulation is a key function for data communication. Given the vast amount of data handled, understanding the intricate physics and trade-offs of modulators on-chip allows revealing performance regimes not explored yet. Here…
Electron transport in nanoscale devices can often result in nontrivial spatial patterns of voltage and current that reflect a variety of physical phenomena, particularly in nonlocal transport regimes. While numerous techniques have been…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
We present the results of our quantum annealing computations of the permanent electric dipole moments of several molecules. By applying an electric field as a perturbation and measuring the corresponding energy responses, the molecular…
High-resolution spectroscopy allows one to probe weak interactions and to detect subtle phenomena. While such measurements are routinely performed on atoms and molecules in the gas phase, spectroscopy of adsorbed species on surfaces is…