Descriptors and quantitative structure property relationships (QSPR) were investigated for mechanical property prediction of carbon nanotubes (CNTs). 78 molecular dynamics (MD) simulations were carried out, and 20 descriptors ...

Descriptors and quantitative structure property relationships (QSPR) were investigated for mechanical property prediction of carbon nanotubes (CNTs). 78 molecular dynamics (MD) simulations were carried out, and 20 descriptors ...

Polyurethanes are materials with a strong structure-property relationship. The goal of this research was to study the effect of a polyol blend composition of polyurethanes on its properties using a mixture design and setting ...

In this paper we present results on prediction of elongation at break (target property) for a group of 77 amorphous polymers of high molecular weight. Novel descriptors are proposed in order to better represent structural ...

Water solubility is a key physicochemical parameter in pesticide control and regulation, although sometimes its experimental determination is not an easy task. In this study, we present Quantitative Structure-Property ...

Experimental amino acid concentrations of blonde and black commercial beers, brewed in Argentina, as well as national malts were subjected for the first time to Quantitative Structure-Property Relationships (QSPRs). Thus, ...