Raman Characterization of Plastics: A DFT Study of Polystyrene.

Plastic materials are ubiquitous and raise concerns about their impact on health and the environment. To address these concerns, it is crucial to characterize the structural, size, and textural properties of plastics throughout their lifecycle from production to degradation. Raman spectroscopy appears as a valuable tool for this purpose, offering speed, robustness, and sensitivity to nanoscale and amorphous particles.

Special Issue "Theoretical Calculation and Molecular Modeling of Nanomaterials".

The continuous advancement of computational chemistry and the chemical modeling of materials is closely aligned with the ever-evolving computational power and related techniques [...

On the Origin of Raman Activity in Anatase TiO (Nano)Materials: An Investigation of Surface and Size Effects.

Titania-based materials are abundant in technological applications, as well as everyday products; however, many of its structure-property relationships are still unclear. In particular, its surface reactivity on the nanoscale has important consequences for fields such as nanotoxicity or (photo)catalysis. Raman spectroscopy has been used to characterize titania-based (nano)material surfaces, mainly based on empirical peak assignments.

A molecular understanding of citrate adsorption on calcium oxalate polyhydrates.

Calcium oxalate precipitation is a common pathological calcification in the human body, whereby crystallite morphology is influenced by the chelating properties of biological ions such as citrate. It has been suggested that citrate could steer oxalate formation towards its dihydrated form and away from the monohydrated form, which was identified as a major cause for disease. To assess the influence of the citrate ion on the resulting calcium oxalate, surface energies were calculated at the dispersion-corrected density functional level of theory for both monohydrated and dihydrated calcium oxalate.

Understanding the Reactivity of Supported Late Transition Metals on a Bare Anatase (101) Surface: A Periodic Conceptual DFT Investigation.

The rapidly growing interest for new heterogeneous catalytic systems providing high atomic efficiency along with high stability and reactivity triggered an impressive progress in the field of single-atom catalysis. Nevertheless, unravelling the factors governing the interaction strength between the support and the adsorbed metal atoms remains a major challenge. Based on periodic density functional theory (DFT) calculations, this paper provides insight into the adsorption of single late transition metals on a defect-free anatase surface.