SIESTA was developed as an approach to compute the electronic properties and perform
atomistic simulations of complex materials from first principles. Very large systems, with an …

The source Dermal Absorption and Toxicity Assessment supplies a state-of-the-art overview
of the dermal absorption process, and is divided into six well organized sections. Written by …

Spin defects in wide-bandgap semiconductors provide a promising platform to create qubits
for quantum technologies. Their synthesis, however, presents considerable challenges, and …

The modelling of skin permeability is important for transdermal drug delivery, in the cosmetic
industry and for risk assessment attendant on dermal exposure to toxic substances. The two …

Silicon carbide is an important structural and electronic ceramic material that finds many
uses in a wide variety of applications that require stability at extreme conditions. In this study …

SiC f/SiC composites are appealing as structural components of a nuclear reactor core
operating in the extreme environment. However, their properties can be affected by a Xe …

Transparent conducting oxides, like indium tin oxide, enable lateral charge carrier transport
in silicon heterojunction solar cells. However, their deposition can damage the passivation …

In this paper we analyze, by means of first-principles electronic structure calculations, the
structural, energetic, and diffusive properties of B impurities in SiC as well as of vacancies …

Using a combination of the local-basis ab initio program siesta and the activation-relaxation
technique we study the diffusion mechanisms of the gallium vacancy in GaAs. Vacancies are …

We present an ab initio atomistic study of the effects of nitrogen vacancies both in InN bulk
and at (1 1 00) nonpolar surface and confirm that these defects act as n-type impurities …