Composite polymer materials have high strength and lightness, which makes them attractive for use in a variety of structures and products. The present article contains an overview of modern works devoted to the production of composite materials based on poly(methyl methacrylate) (PMMA) with improved characteristics. The possibility of obtaining such materials can be a key area for creating more efficient and durable products in various industries. Various methods were considered to improve the characteristics of PMMA by doping the polymer matrix with carbon nanotubes (CNTs), graphite, nanohydroxyapatite particles, micro-zirconia nanoparticles, titanium dioxide, etc. The possibilities of using the obtained composite materials in various industries such as aviation, automotive, construction, medical and others are discussed. This article also presents the results of our own research on the mechanisms of interaction of PMMA with single-layer CNTs, leading to the creation of a composite polymer system \"PMMA+CNT\", achieved using the modern quantum chemical method DFT. This article presents a review of the recent research on the effect of CNTs on the mechanical and electrically conductive properties of nanocomposite materials. The outcomes of this study can be important for the development of science and technology in various fields, from fundamental chemistry to applied scientific research.

Since its inception, chemistry has been predominated by the use of temperature to generate or change materials, but applications of pressure of more than a few tens of atmospheres for such purposes have been rarely observed. However, pressure is a very effective thermodynamic variable that is increasingly used to generate new materials or alter the properties of existing ones. As computational approaches designed to simulate the solid state are normally tuned using structural data at ambient pressure, applying them to high-pressure issues is a highly challenging test of their validity from a computational standpoint. However, the use of quantum chemical calculations, typically at the level of density functional theory (DFT), has repeatedly been shown to be a great tool that can be used to both predict properties that can be later confirmed by experimenters and to explain, at the molecular level, the observations of high-pressure experiments. This article\'s main goal is to compile, analyze, and synthesize the findings of works addressing the use of DFT in the context of molecular crystals subjected to high-pressure conditions in order to give a general overview of the possibilities offered by these state-of-the-art calculations.

In this review, we have reported the antioxidant mechanisms and structure-antioxidant activity relationship of several chalcone derivatives, investigated in the recent past, based on the density functional theory (DFT) calculations, considering free radical scavenging and metal chelation ability. The antioxidant mechanisms include hydrogen atom transfer (HAT), sequential proton loss electron transfer (SPLET), single electron transfer followed by proton transfer (SET-PT), sequential proton loss hydrogen atom transfer (SPLHAT), sequential double proton loss electron transfer (SdPLET), sequential triple proton loss double electron transfer (StPLdET), sequential triple proton loss triple electron transfer (StPLtET), double HAT, double SPLET, double SET-PT, triple HAT, triple SET-PT, triple SPLET, proton-coupled electron transfer (PCET), single electron transfer (SET), radical adduct formation (RAF) and radical adduct formation followed by hydrogen atom abstraction (RAF-HAA). Furthermore, solvent effects have also been considered using different solvation models. The feasibility of scavenging different reactive oxygen and nitrogen species (ROS/RNS) has been discussed considering various factors such as the number and position of hydroxyl as well as methoxy groups present in the antioxidant molecule, stability of the species formed after scavenging reactive species, nature of substituent, steric effects, etc. This review opens new perspectives for designing new compounds with better antioxidant potential.

BACKGROUND: Synthesis, properties, structural peculiarities, and applications of nanobuds and related nanostructures are discussed. In addition, few relevant patents to the topic have been reviewed and cited. According to observed properties and those predicted by DFT calculations, the nanobuds are semiconducting and stable in normal conditions, can accept adatoms and molecules. They contain a relatively chemically inert carbon nanotubes and more active fullerene species and can be compatible with a variety of other materials, in particular polymers. In addition to nanobuds for SWCNTs, the nanobuds with graphene, small fullerenes or metal nanobud-like structures are also known.
METHODS: We have undertaken an extensive search of bibliographic databases for peer-reviewed research literature using a focused review question and inclusion/exclusion criteria. The characteristics of screened papers were described and critically compared.
RESULTS: Thirty-six papers were included in the review, mainly from high-impact international journals. The published articles correspond to the range 2006-2016; the term \"nanobuds\" appeared in 2006 after their discovery. The reports included approaches of the synthesis of carbon nanobuds, their formation mechanism, in situ engineering, different modes of attachment of fullerene on carbon nanotubes, DFT and MD calculations, nanobuds containing small fullerenes and graphene nanobuds, information about related noble metal nanobuds, and applications of carbon nanobuds.
CONCLUSIONS: The findings of this review confirm the importance of novel less-common nanostructures on the basis of carbon for fundamental science, their unusual properties and current and possible applications.