In this article, at first, a quantitative structure–property relationship (QSPR) model for estimation of the normal boiling point of liquid amines is developed. QSPR study based multiple linear regression was applied to predict the boiling points of primary, secondary and tertiary amines. The geometry of all amines was optimized by the semi-empirical method AM1 and used to calculate different t...

In this study, a state-of-the-art high-throughput experimentation (HTE) workflow for catalytic olefin polymerization, covering an unprecedented wide part of the polymer knowledge and value chains from synthesis all way down to “engineering” microrheology, was thoroughly assessed with respect its ability prepare new materials produce large accurate databases investigation quantitative structure–...

A thermochemical investigation of singlet dication (bipolaron) structures in a set of 3-methyl-thiophene oligomers (up to the length of 24-mers) was carried out. Equlibrium structures and heats of formation were calculated with the semiempirical quantum chemical method RHF/PM3 for the doubly oxidized forms. All-cisoid planar structural variants of the form An1Qn2An3 were considered, where A and...

in this work the electrooxidation half-wave potentials of some benzoxazines were predicted from their structural molecular descriptors by using quantitative structure-property relationship (qsar) approaches. the dataset consist the half-wave potential of 40 benzoxazine derivatives which were obtained by dc-polarography. descriptors which were selected by stepwise multiple selection procedure ar...

Dermal absorption of topically applied chemicals usually occurs from complex chemical mixtures; yet, most attempts to quantitate dermal permeability use data collected from single chemical exposure in aqueous solutions. The focus of this research was to develop quantitative structure permeation relationships (QSPR) for predicting chemical absorption from mixtures through skin using two levels o...

The power conversion efficiency (PCE) of pure polymer solar cells (PSCs) remains low, although significantly higher values could be achieved by using PSCs as carrier donors in conjunction with composite fullerene derivative (FD) acceptors. Significant resources, however, are required to experimentally develop and screen FDs that may serve as efficient acceptors in PSCs. Often, the materials are...

a quantiatative structure property relationship (qspr) treatment was used to a data set consisting of diverse 3-hydroxypyridine-4-one derivatives to relate the logarithmic function of octanol:water partition coefficients (denoted by log p o/w )  with theoretical molecular descriptors. evaluation of a test set of 6 compounds with the developed partial least squares (pls) model revealed that this...