Employing classical isothermal molecular dynamics, we simulated coalescence of
mesoscopic Au nanodroplets, containing from several thousands to several hundred …

The simulation and analysis of the thermal stability of nanoparticles, a step** stone
towards their application in technological devices, require fast and accurate force fields, in …

Metals are traditionally considered hard matter. However, it is well known that their atomic
lattices may become dynamic and undergo reconfigurations even well below the melting …

The question of whether a solid–liquid phase transition occurs in small clusters poses a
fundamental challenge. In this study, we attempt to elucidate this phenomenon through a …

We compare the assembly of individual Au nanoparticles in a vacuum and between two Au
(111) surfaces via classical molecular dynamics on a timescale of 100 ns. In a vacuum, the …

We report a theoretical investigation of temperature, size, and composition effects on the
structural, energetic, and electronic properties of the (La 4 O 6) n,(La 2 Ce 2 O 7) n, and (Ce …

The thermal behavior of 38-atom mono-, bi-, and trimetallic clusters consisting of Cu, Ag, and
Au atoms, is analyzed employing molecular dynamics simulations and DFT calculations for …

High-performance non-enzymatic glucose sensor composite electrodes were prepared by
loading Ni onto a boron-doped diamond (BDD) film surface through a thermal catalytic …

We studied the formation of AuRh nanoalloys (between 20–150 atoms) in the gas phase by
means of Molecular Dynamics (MD) calculations, exploring three possible formation …

The melting thermodynamic characteristics of 2-to 20-layered onion-like fullerenes (OLF
n)(C 60@ C 240 to C 60@···@ C 6000···@ C 24000) are comprehensively explored using …