Related papers: Boosting current-induced molecular dynamics with m…
Coherent control of optically-injected carrier distributions in single and bilayer graphene allows the injection of electrical currents. Using a tight-binding model and Fermi's golden rule, we derive the carrier and photocurrent densities…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
We show that individual vibrational modes in single-molecule junctions with asymmetric molecule-lead coupling can be selectively excited by applying an external bias voltage. Thereby, a non-statistical distribution of vibrational energy can…
The hopping model for cargo transport by molecular motors introduced in Refs. goldman1, goldman2, is extended here in order to incorporate the movement of cargo-motor complexes. In this context, hopping process expresses the possibility for…
Multilayer edge molecular spintronics device (MEMSD) approach can produce novel logic and memory units for the computers. MEMSD are produced by bridging the molecular channels across the insulator, in the exposed edge region(s) of a…
We investigate electron acceleration resulting from 3D magnetic reconnection between an emerging, twisted magnetic flux rope and a pre-existing weak, open magnetic field. We first follow the rise of an unstable, twisted flux tube with a…
Despite the uniquely high thermal conductivity of graphene is well known, the exploitation of graphene into thermally conductive nanomaterials and devices is limited by the inefficiency of thermal contacts between the individual nanosheets.…
Made of a thin non-superconducting metal (N) sandwiched by two superconductors (S), SNS Josephson junctions enable novel quantum functionalities by mixing up the intrinsic electronic properties of N with the superconducting correlations…
We present an atomistic theory of electronic transport through single organic molecules that reproduces the important features of the current-voltage characteristics observed in recent experiments. We trace these features to their origin in…
Understanding phononic heat transport processes in molecular junctions is a central issue in the developing field of nanoscale heat conduction and manipulation. Here we present a Stochastic Nonequlibrium Molecular Dynamics simulation…
Finding materials exhibiting substantial shift current holds the potential for designing shift current-based photovoltaics that outperform conventional solar cells. However, the myriad of factors governing shift current response poses…
In recent years, multimodal Graph Convolutional Networks (GCNs) have achieved remarkable performance in skeleton-based action recognition. The reliance on high-energy-consuming continuous floating-point operations inherent in GCN-based…
The static and dynamic properties of skyrmions have recently received increased attention due to the potential application of skyrmions as information carriers and for unconventional computing. While the current-driven dynamics has been…
We consider a molecular junction immersed in a solvent where the electron transfer is dominated by Marcus-type steps. However, the successive nature of the charge transfer through the junction does not imply that the solvent reach thermal…
Two-dimensional (2D) materials are a new class of materials with interesting physical properties and applications ranging from nanoelectronics to sensing and photonics. In addition to graphene, the most studied 2D material, monolayers of…
Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…
Previous research based on electronic structure calculations and molecular dynamics (MD) simulations have demonstrated that graphdiyne (GDY) is a very suitable two-dimensional membrane for the separation of small molecules in a gas mixture…
The soft character of organic materials leads to strong coupling between molecular nuclear and electronic dynamics. This coupling opens the way to control charge transport in organic electronic devices by inducing molecular vibrational…