Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach.

The experimental and computational vibrational study for three different manganese(II) oxalates hydrates was explored. The elucidation of IR and Raman spectra were discussed based on their structural singularity; in the same way, they establish some interesting relations between them in the field of computational and statistical approaches. The density functional theory (DFT) computational approach was conducted for accurate prediction and interpretation of the intermolecular effects based on experimental and calculated IR and Raman spectra in the solid-state data in combination with multivariate statistical technique.

Chemometric Assessment of Soil Pollution and Pollution Source Apportionment for an Industrially Impacted Region around a Non-Ferrous Metal Smelter in Bulgaria.

The present study deals with the assessment of pollution caused by a large industrial facility using multivariate statistical methods. The primary goal is to classify specific pollution sources and to apportion their involvement in the formation of the total concentration of the chemical parameters being monitored. This aim is accomplished by intelligent data analysis based on cluster analysis, principal component analysis and principal component regression analysis.

Iron oxide nanoparticles - In vivo/in vitro biomedical applications and in silico studies.

The review presents a broad overview of the biomedical applications of surface functionalized iron oxide nanoparticles (IONPs) as magnetic resonance imaging (MRI) agents for sensitive and precise diagnosis tool and synergistic combination with other imaging modalities. Then, the recent progress in therapeutic applications, such as hyperthermia is discussed and the available toxicity data of magnetic nanoparticles concerning in vitro and in vivo biomedical applications are addressed. This review also presents the available computer models using molecular dynamics (MD), Monte Carlo (MC) and density functional theory (DFT), as a basis for a complete understanding of the behaviour and morphology of functionalized IONPs, for improving NPs surface design and expanding the potential applications in nanomedicine.

Chemometrics Expertise in the Links Between Ecotoxicity and Physicochemical Features of Silver Nanoparticles: Environmental Aspects.

Studies of the ecotoxicological aspects of nanomaterials in aquatic environments are scarce. Given the growing variety of nanoparticles (NPs), along with the diversity of aquatic species and environments, the key to promoting sound risk assessment in nanoecotoxicology is understanding the mechanisms that govern the fate of NPs in aquatic environments and their behavior at the NP-biota interface. In this paper, data collected from the literature on ecotoxicological effects observed in aquatic species is discussed and analyzed using multivariate statistics techniques.