All properties of organic moleculessphysical, chemical, biological, and
technologicalsdepend on their chemical structure and vary with it in a systematic way. The …

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …

In this study, we present a new model that has been developed for the prediction of θ (lower
critical solution temperature) using a database of 169 data points that include 12 polymers …

The geometries of 19 polyaromatic hydrocarbons (PAHs) were fully optimized and
calculated by a density functional method (B3LYP) with the 3-21G basis set. Various …

A previous analysis performed in our laboratory about the polynomial dependency of the
atomic quantum self‐similarity measures on the atomic number, together with recent …

We investigate the possible use of families of momentum-space descriptors and of trivial
classical descriptors for the prediction of blood–brain barrier penetration, expressed as …

A direct application of the Hirshfeld atomic partitioning (HAP) scheme is implemented for
molecular electron momentum densities (EMDs). The momentum density contributions of …

The individual correlations between nematic transition temperatures and the molecular
descriptors derived from density functional theory (DFT) method are investigated. Significant …

An increased electron momentum density (EMD) at low momentum is proposed to be an
indicator of ring strain, with the nature of the function tending toward a maximum. A p-space …

We explore the possible use of various momentum-space quantities as molecular
descriptors in QSAR and QSPR studies. It is found that three-or four-descriptor models, that …