The present work advances the inverse quantum (IQ) structural criterion for ordering and characterizing the porosity of the mesosystems based on the recently advanced ratio of the particle-to-wave nature of quantum objects within the extended Heisenberg uncertainty relationship through employing the quantum fluctuation, both for free and observed quantum scattering information, as computed upon spectral identification of the wave-numbers specific to the maximum of absorption intensity record, and to left-, right- and full-width at the half maximum (FWHM) of the concerned bands of a given compound. It furnishes the hierarchy for classifying the mesoporous systems from more particle-related (porous, tight or ionic bindings) to more wave behavior (free or covalent bindings). This so-called spectral inverse quantum (Spectral-IQ) particle-to-wave assignment was illustrated on spectral measurement of FT-IR (bonding) bands’ assignment for samples synthesized within different basic environment and different thermal treatment on mesoporous materials obtained by sol-gel technique with n-dodecyl trimethyl ammonium bromide (DTAB) and cetyltrimethylammonium bromide (CTAB) and of their combination as cosolvents. The results were analyzed in the light of the so-called residual inverse quantum information, accounting for the free binding potency of analyzed samples at drying temperature, and were checked by cross-validation with thermal decomposition techniques by endo-exo thermo correlations at a higher temperature.

Magnetic iron oxide-silica shell nanocomposites with different iron oxide/silica ratio were synthesized and structurally characterized by Fourier transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), small-angle neutron scattering, magnetic and N₂-sorption studies. The composite that resulted with the best properties in terms of contact surface area and saturation of magnetization was selected for Pb²⁺ adsorption studies from aqueous media. The material presented good absorption capacity (maximum adsorption capacity 14.9 mg·g⁻¹) comparable with similar materials presented in literature. Its chemico-physical stability and adsorption capacity recommend the nanocomposite as a cheap adsorbent material for lead.

Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding) and quantitative (for predicting) mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR) offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD) as the revived precursor for comparative molecular field analyses (CoMFA) and comparative molecular similarity indices analysis (CoMSIA); all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine congeners’ (HEPT ligands) antiviral activity against Human Immunodeficiency Virus of first type (HIV-1) and new pharmacophores in treating severe genetic disorders (like depression and psychosis), respectively, all involving 3D pharmacophore interactions.

Mesoporous silica particles have been prepared with functionalized precursors, used either in situ co-condensation process or as post-synthesis grafting agents, in order to deliver surface functionalisation. Aminopropyl, mercaptopropyl, vinyl and hexyl organosilanes were used as funtionalized precursors, tetraethylorthosilicat as the base silica precursor material, hexadecyl-trimethylammonium bromide (CTAB) as directing agent and water-ethanol mixture as solvent, with ammonia catalyst. The aim was to explore the effect of various recipes on the structural properties of the composite materials. The samples’ microstructures have been evaluated using nitrogen sorption and small angle neutron scattering. Ordered mesoporous structures were obtained, for almost all synthesis conditions, after the solvent-extraction of the template agent. Only in one case, for the materials functionalized by mercaptopropyl groups in co-condensation route, disordered amorphous structure was obtained. All samples functionalized by post-grafting presented well-ordered structures mesoporous structures. The results have potential use for easy design of sorbent materials for drug loading or pollutant adsorption applications.