A numerical study of the energy relaxation and conductivity of the Coulomb glass is presented. The role of many-electron transitions is studied by two complementary methods: a kinetic Monte Carlo algorithm and a master equation in configuration space. A calculation of the transition rate for two-electron transitions is presented, and the proper extension of this to multielectron transitions is ...

We have theoretically investigated the effects of random discrete distribution of implanted and annealed arsenic (As) atoms on device characteristics of silicon nanowire (Si NW) transistors. Kinetic Monte Carlo simulation is used for generating realistic random distribution of active As atoms in Si NWs. The active As distributions obtained through the kinetic Monte Carlo simulation are introduc...

Molecular beam epitaxy is an important method for growing thinlms and nanostructures. One of the scienti c challenges is to understand the fundamental processes that control the evolution of thin lm structure and morphology. The results of kinetic Monte Carlo simulations carried out to study the dependence of the submonolayer scaled island-size distribution on the critical island-size are prese...

Simulation of heteroepitaxial growth using kinetic Monte Carlo (KMC) is often based on rates determined by differences in elastic energy between two configurations. This is computationally challenging due to the long range nature of elastic interactions. A new method is introduced in which the elastic field is updated using a local approximation technique. This involves an iterative method that...

Density functional theory and kinetic Monte Carlo simulation elucidate the complex pathways of methanol oxidation, as well role different oxygenates in this chemistry, which is important valorisation biomass.

medicinal chemistry depends on many other disciplines ranging from organic chemistry andpharmacology to computational chemistry. typically medicinal chemists use the moststraightforward ways to prepare compounds. the validation of any design project comes from thebiological testing.studies of the binding site of vinblastine by a single cross—linking experiment identified it asbeing between resi...

in this paper, an interval approach is presented to achieve perfect selectivity and maximum sensitivity in distance relay zones, considering uncertainties. for this purpose, first, the uncertainties affecting the settings of the three zones of a distance relay are discussed. then, by using the monte-carlo simulation, the uncertainties are modelled and the impedances seen by the distance relay a...