Related papers: Large-area, ensemble molecular electronics: Motiva…
We present a hybrid method based on a combination of quantum/classical molecular dynamics (MD) simulations and a mod el Hamiltonian approach to describe charge transport through bio-molecular wires with variable lengths in presence o f a…
We induce and investigate the coarsening and melting dynamics of an initially static nanoparticle colloidal monolayer at an ionic liquid-vacuum interface, driven by a focused, scanning electron beam. Coarsening occurs through grain…
Charge migration is a ubiquitous phenomenon with profound implications throughout many areas of chemistry, physics, biology and materials science. The long-term vision of designing functional materials with tailored molecular scale…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
Charge migration is the electronic response that immediately follows localized ionization or excitation in a molecule, before the nuclei have time to move. It typically unfolds on sub-femtosecond time scales and most often corresponds to…
Macroscopic assemblies of one- and two-dimensional materials promise to translate nanoscale electronic properties into device-scale performance, yet the microscopic principles governing charge transport in such networks remain unresolved.…
We investigate the electronic transport property of lateral heterojunctions of semiconducting and metallic transition-metal dichalcogenide monolayers, MoSe$_2$ and NbSe$_2$, respectively. We calculate the electronic transmission probability…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
The coupling of light to electrical charge carriers in semiconductors is the foundation of many technological applications. Attosecond transient absorption spectroscopy measures simultaneously how excited electrons and the vacancies they…
We investigate the role of electronic-vibrational coupling in resonant electron transport through single-molecule junctions, taking into account that the corresponding coupling strengths may depend on the charge and excitation state of the…
We propose a tight-binding model to investigate electronic transport properties of single helical protein molecules incorporating both the helical symmetry and the possibility of multiple charge transfer pathways. Our study reveals that due…
Light-induced charge transmission through a molecular junction (molecular diode) is studied in the framework of a HOMO-LUMO model and in using a kinetic description. Expressions are presented for the sequential (hopping) and direct…
Based on density functional theory (DFT), we performed first-principle studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenide MnPX$_3$ (X=S and Se).…
We present an {\it ab initio} analysis of electron conduction through a $C_{60}$ molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied…
Modern applications increasingly involve many heterogeneous input streams, such as clinical sensors, wearable device data, imaging, and text, each with distinct measurement models, sampling rates, and noise characteristics. We define this…
Molecular electronics is envisioned as a promising candidate for the nanoelectronics of the future. More than a possible answer to ultimate miniaturization problem in nanoelectronics, molecular electronics is foreseen as a possible way to…
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…
Ionic and molecular selectivity is considered unique for the nanoscale and not realizable in microfluidics. This is due to the scale-matching problem -- a difficulty to match the dimensions of ions and electrostatic potential screening…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
The fundamental challenge underlying superconducting quantum computing is to characterize heterogeneity and disorder in the underlying quantum circuits. These nonuniform distributions often lead to local electric field concentration, charge…