Related papers: A kinetic Monte Carlo Approach for Boolean Logic F…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
To better understand the capture process by a nanopore, we introduce an efficient Kinetic Monte Carlo (KMC) algorithm that can simulate long times and large system sizes by mapping the dynamic of a point-like particle in a 3D spherically…
Developing electronic devices capable of emulating biological functions is essential for advancing brain-inspired computation paradigms such as neuromorphic computing. In recent years, two-dimensional materials have emerged as promising…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
We use a reactive Monte Carlo simulation method and primitive model of electrolyte to study acid-base equilibrium that controls charge regulation in colloidal systems. The simulations are performed in a semi-grand canonical ensemble in…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
Neurons in the brain behave as non-linear oscillators, which develop rhythmic activity and interact to process information. Taking inspiration from this behavior to realize high density, low power neuromorphic computing will require huge…
Transport properties in mesoscopic networks are investigated, where the strength of the (Rashba-type) spin-orbit coupling is assumed to be tuned with external gate voltages. We analyze in detail to what extent the ideal behavior and…
Boolean network models of molecular regulatory networks have been used successfully in computational systems biology. The Boolean functions that appear in published models tend to have special properties, in particular the property of being…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
The possibility of materials that are governed by a fixed point related to small world networks is discussed. In particular, large-scale Monte Carlo simulations are performed on Ising ferromagnetic models on two different small-world…
The ability to control the location of nanoscale objects in liquids is essential for fundamental and applied research from nanofluidics to molecular biology. To overcome their random Brownian motion, the electrostatic fluidic trap creates…
The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible,…
Confined ion transport is involved in nanoporous ionic systems. However, it is challenging to mechanistically predict its electrical characteristics for rational system design and performance evaluation using electrical circuit model due to…
We report first-principles studies of electronic transport in monolayers of Tour wires functionalized with different side groups. An analysis of the scattering states and transmission eigenchannels suggests that the functionalization does…
Harnessing the optical properties of noble metals down to the nanometer-scale is a key step towards fast and low-dissipative information processing. At the 10-nm length scale, metal crystallinity and patterning as well as probing of surface…
This paper studies an input-driven one-state differential equation model initially developed for an experimentally demonstrated dynamic molecular switch that switches like synapses in the brain do. The linear-in-the-state and…
To date, endeavors in nanoscale spintronics are dominated by the use of single-electron or single-spin transistors having at their heart a semiconductor, metallic or molecular quantum dot who's localized states are non-spin-degenerate and…
Bulk gold is a good metal, i.e., conductor of electricity and heat, due to its delocalized electron density that can respond to extremely small external perturbations such as electric field or temperature gradient. In energy space, the…
We introduce a neural network-based approach for modeling wave functions that satisfy Bose-Einstein statistics. Applying this model to small $^4He_N$ clusters (with N ranging from 2 to 14 atoms), we accurately predict ground state energies,…