Conformations in the solid state are typically fixed during crystallization. Transference of \"frozen\" C=C conformations in 3,5-bis((E)-2-(pyridin-4-yl)vinyl)methylbenzene (CH3-3,5-bpeb) by photodimerization selectively yielded cyclobutane and dicyclobutane isomers, one of which (Isomer 2) exhibited excellent in vitro anti-cancer activity towards T-24, 7402, MGC803, HepG-2, and HeLa cells.

In this study, we demonstrate the feasibility of rapid volumetric additive manufacturing in the solid state. This additive manufacturing technology is particularly useful in outer space missions (microgravity) and/or for harsh environment (e.g., on ships and vehicles during maneuvering, or on airplanes during flight). A special thermal gel is applied here to demonstrate the concept, that is, ultraviolet crosslinking in the solid state. The produced hydrogels are characterized and the water-content-dependent heating/cooling/water-responsive shape memory effect is revealed. Here, the shape memory feature is required to eliminate the deformation induced in the process of removing the uncrosslinked part from the crosslinked part in the last step of this additive manufacturing process.

This review discusses the entire progress made on the anthelmintic drug praziquantel, focusing on the solid state and, therefore, on anhydrous crystalline polymorphs, amorphous forms, and multicomponent systems (i.e., hydrates, solvates, and cocrystals). Despite having been extensively studied over the last 50 years, new polymorphs and the greater part of their cocrystals have only been identified in the past decade. Progress in crystal engineering science (e.g., the use of mechanochemistry as a solid form screening tool and more strategic structure-based methods), along with the development of analytical techniques, including Synchrotron X-ray analyses, spectroscopy, and microscopy, have furthered the identification of unknown crystal structures of the drug. Also, computational modeling has significantly contributed to the prediction and design of new cocrystals by considering structural conformations and interactions energy. Whilst the insights on praziquantel polymorphs discussed in the present review will give a significant contribution to controlling their formation during manufacturing and drug formulation, the detailed multicomponent forms will help in designing and implementing future praziquantel-based functional materials. The latter will hopefully overcome praziquantel\'s numerous drawbacks and exploit its potential in the field of neglected tropical diseases.

By employing time-dependent density functional theory for solid-state chemistry, the research presented by Andrii Shyichuk [Acta Cryst. (2023), B67, 437-449] significantly contributes to the understanding of electron/hole traps in doped materials.

Various vestibuloplasty techniques have been reported to increase the attached mucosa (AM) and vestibular depth around dental implants. However, these surgical methods have disadvantages, such as limitations in manipulation, necessity of suturing, postoperative discomfort, swelling, and pain. This study aimed to evaluate the efficacy of laser-assisted periosteal fenestration (LA-PF) in treating patients with a shallow vestibule and insufficient AM around dental implants. LA-PF was performed using an Erbium YAG laser (Er:YAG laser). First, a partial-thickness, apically positioned flap was used. A horizontal periosteal fenestration was performed using an Er:YAG laser to expose the bones. Periosteal suturing was not required. After 12 months, sufficient AM and deep vestibules were obtained and maintained. Thus, the LA-PF technique may be a simple and predictable treatment modality for shallow vestibules with insufficient AM around dental implants.

To reduce the environmental impacts from sodium silicate synthesis, a ceramic method was suggested, with sugarcane bagasse ash (SCBA) as the source of silicon dioxide and sodium carbonate. Although the production of sodium silicate is carried out on a large scale, it should be noted that its process requires temperatures above 1000 °C; it also requires the use of highly corrosive agents such as sodium hydroxide and chlorine gas to neutralize the remaining sodium hydroxide. In the present study, the synthesis temperatures were reduced to 800 °C with a reaction time of 3 h by pressing equimolar mixtures of previously purified SCBA and sodium carbonate; then, heat treatment was carried out under the indicated conditions. The resulting materials were analyzed with Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD). Among the crystalline phases, calcium disodium silicate was identified, in addition to sodium silicate; thus, it was inferred that the other components of the ash can interfere with the synthesis of silicate. Therefore, in order to obtain the highest composition of sodium silicate, a leaching treatment of the SCBA is required.

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.

We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs consisting of combinations of two materials, eliminating the need to calculate all configurations of a prohibitively vast space of possible interface configurations. Cleavage energy calculations are used as an upper bound for electrolyte and coating energies and implemented in an adapted contact angle equation to derive the adhesion parameter. In addition to good adhesion, we impose further constraints in electrochemical stability window, abundance, bulk reactivity, and stability to screen for coating materials for next-generation solid-state batteries. Good adhesion is critical in combating delamination and resistance to lithium diffusivity in solid-state batteries. Here, we identify several promising coating candidates for the Li7La3Zr2O12 and sulfide electrolyte systems including the previously investigated electrode coating materials LiAlSiO4 and Li5AlO8, making them especially attractive for experimental optimization and commercialization.

Near-infrared (NIR) persistent luminescence (PersL) materials have demonstrated promising developments for applications in many advanced fields due to their unique optical properties. Both high-temperature solid-state (SS) or hydrothermal (HT) methods can successfully be used to prepare PersL materials. In this work, Zn1.33Ga1.34Sn0.33O4:0.5%Cr3+ (ZGSO:0.5%Cr3+), a newly proposed nanomaterial for bioimaging, was prepared using SS and HT methods. The results show the crystal structure, morphology and optical properties of the samples that were prepared using both methods. Briefly, the crystallite size of the ZGSO:0.5%Cr3+ prepared using the SS method is ~3 µm, and as expected, is larger than materials prepared using the HT method. However, the growth process used in the hydrothermal environment promotes the formation of ZGSO:0.5%Cr3+ with more uniform shapes and smaller sizes (less than 500 nm). Different diameter ranges of nanoparticles were obtained using HT and ball milling (BM) methods (ranging from 25-50 nm) and by using SS and BM methods (25-200 nm) as well. In addition, the SS-prepared microstructure material has stronger PersL than HT-prepared particles before they go through ball milling to create nanomaterials. On the contrary, after BM treatment, ZGSO:0.5%Cr3+ HT and BM NPs present higher PersL and photoluminescence (PL) properties than ZGSO:0.5%Cr3+ SS and BM NPs, even though both kinds of NPs present worse PersL and PL compared to the original particles before BM. To summarize: preparation methods, whether by SS or HT, with additional grinding as a second step, can have a significant impact on the morphological and luminescent features of ZGSO:0.5%Cr3+ PersL materials.

Studying chemical reactions in real time can provide unparalleled insight into the evolution of intermediate species and can provide guidance to optimize the reaction conditions. For solid-state synthesis reactions, powder diffraction has been demonstrated as an effective tool for resolving the structural evolution taking place upon heating. The synthesis of layered Ni-rich transition-metal oxides at a large scale (grams to kilograms) is highly relevant as these materials are commonly employed as cathodes for Li-ion batteries. In this work, in situ neutron diffraction was used to monitor the reaction mechanism during the high-temperature synthesis of Ni-rich cathode materials with a varying ratio of Ni:Mn from industrially relevant hydroxide precursors. Rietveld refinement was further used to model the observed phase evolution during synthesis and compare the behaviour of the materials as a function of temperature. The results presented herein confirm the suitability of in situ neutron diffraction to investigate the synthesis of batches of several grams of electrode materials with well-controlled stoichiometry. Furthermore, monitoring the structural evolution of the mixtures with varying Ni:Mn content in real time reveals a delayed onset of li-thia-tion as the Mn content is increased, necessitating the use of higher annealing temperatures to achieve layering.