Tunneling-induced negative permittivity is attributed to the low frequency plasmonic state in tunneling networks, where nickel nanoparticles are still isolated geometrically but connected electrically.

A new consistent interatomic force field for In ₂ O ₃ and SnO ₂ .

We present an overview of recent developments in the computational chemistry environment ChemShell for multiscale QM/MM modelling of biomolecular and materials catalysts, together with a survey of recent catalysis applications using ChemShell.

We derive an empirical, lattice energy consistent interatomic force field model for wurtzite AlN to predict consistently a wide range of physical and defect properties.

Cu impurities are reported to have significant effects on the electrical and optical properties of bulk ZnO. In this work, we study the defect properties of Cu in ZnO using hybrid quantum mechanical/molecular mechanical (QM/MM)–embedded cluster calculations based on a multi-region approach that allows us to model defects at the true dilute limit, with polarization effects described in an accurate and consistent manner. We compute the electronic structure, energetics, and geometries of Cu impurities, including substitutional and interstitial configurations, and analyze their effects on the electronic structure. Under ambient conditions, Cu_Zn is the dominant defect in the d⁹ state and remains electronically passive. We find that, however, as we approach typical vacuum conditions, the interstitial Cu defect becomes significant and can act as an electron trap.