We present a model for a reactive column, based on models by Taylor and Krishna (2000) and Almeida-Rivera (2005), shown in detail in Domancich et al (2006). It consists in pure separation stages combined with a reactive ...

Melanins are natural pigments with important biological properties and have been considered promising materials for several bio-electronic applications. In spite of it, until now there is no satisfactory understanding of ...

Activation is a fundamental and well-known concept in chemistry. It may be qualitatively defined as an increase in the chemical reactivity pattern of a molecule at a given site k when the system is locally perturbed at a ...

Lignin is one of the most abundant natural materials around the world, accounting for about a quarter of the woody tissue. In general, it is well known that these highly branched aromatic bio-polymers are formed from the ...

Fullerene is a compound made up solely of carbon atoms structured in the form of cages with high symmetry. These compounds present a variety of applications, mainly due to their unique mechanical and electronic properties. ...

In the present study we employ electronic structure calculations (based on Density Functional Theory -DFT approach) and Fully Atomistic Reactive Molecular Dynamics (FARMD) simulations (based on ReaxFF reactive force field) ...

Conjugated organic polymers represent an important class of materials for varied technological applications including in active layers of chemical sensors. In this context, polyaniline (PANI) derivatives are promising ...

The Klopman-Peradejordi-Gomez method relates the variation of a biological activity, measured in vivo or in vitro, with the variation of the numerical values of a set of local atomic reactivity indices (LARIs). The ...