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Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed orbital-by-orbital analysis of these corrections for three semi-local density functional approximations (DFAs) situated on the three lowest rungs of Jacob's ladder of approximations. The analysis is based on Fermi–Löwdin Orbital Self-Interaction Correction (FLOSIC) calculations performed at several steps along the reaction pathway from the reactants (R) to the transition state (TS) to the products (P) for four representative reactions selected from the BH76 benchmark set. For all three functionals, the major contribution to self-interaction corrections of the barrier heights can be traced to stretched bond orbitals that develop near the TS configuration. The magnitude of the ratio of the self-exchange–correlation energy to the self-Hartree energy (XC/H) for a given orbital is introduced as an indicator of one-electron self-interaction error. XC/H = 1.0 implies that an orbital's self-exchange–correlation energy exactly cancels its self-Hartree energy and that the orbital, therefore, makes no contribution to the SIC in the FLOSIC scheme. For the practical DFAs studied here, XC/H spans a range of values. The largest values are obtained for stretched or strongly lobed orbitals. We show that significant differences in XC/H for corresponding orbitals in the R, TS, and P configurations can be used to identify the major contributors to the SIC of barrier heights and reaction energies. Based on such comparisons, we suggest that barrier height predictions made using the strongly constrained and appropriately normed meta-generalized gradient approximation may have attained the best accuracy possible for a semi-local functional using the Perdew–Zunger SIC approach. [ABSTRACT FROM AUTHOR]

Highly sensitive stimuli‐responsive luminescent materials are crucial for applications in optical sensing, security, and anticounterfeiting. Here, we report two zero‐dimensional (0D) copper(I) halides, (TEP)2Cu2Br4, (TEP)2Cu4Br6, and 1D (TEP)3Ag6Br9, which are comprised of isolated [Cu2Br4]2−, [Cu4Br6]2−, and [Ag6Br9]3− polyanions, respectively, separated by TEP+ (tetraethylphosphonium [TEP]) cations. (TEP)2Cu2Br4 and (TEP)2Cu4Br6 demonstrate greenish‐white and orange‐red emissions, respectively, with near unity photoluminescence quantum yields, while (TEP)3Ag6Br9 is a poor light emitter. Optical spectroscopy measurements and density‐functional theory calculations reveal that photoemissions of these compounds originate from self‐trapped excitons due to the excited‐state distortions in the copper(I) halide units. Crystals of Cu(I) halides are radioluminescence active at room temperature under both X‐ and γ‐rays exposure. The light yields up to 15,800 ph/MeV under 662 keV γ‐rays of 137Cs suggesting their potential for scintillation applications. Remarkably, (TEP)2Cu2Br4 and (TEP)2Cu4Br6 are interconvertible through chemical stimuli or reverse crystallization. In addition, both compounds demonstrate luminescence on‐off switching upon thermal stimuli. The sensitivity of (TEP)2Cu2Br4 and (TEP)2Cu4Br6 to the chemical and thermal stimuli coupled with their ultrabright emission allows their consideration for applications such as solid‐state lighting, sensing, information storage, and anticounterfeiting. [ABSTRACT FROM AUTHOR]

The forecasted global population growth is poised to create a greater exigency for livestock-derived food production, leading to a significant waste generation from the industrial-scale livestock operations, which necessitates to develop sustainable waste management solutions. The heightened demand for livestock and dairy products has driven a surge in cow waste (CW) production. While CW is typically used as organic fertilizer or solid fuel, improper disposal poses potential environmental hazards. Anaerobic digestion and composting transform CW into valuable products, such as biofuels and organic fertilizers, with the potential for electricity and heat generation, biochar production, and advanced friction materials. The CW contains essential inorganic and organic compounds vital for plant functions, including lignin, cellulose, hemicellulose, nitrogen, and minerals such as potassium, sulfur, iron, magnesium, copper, cobalt, and manganese. Additionally, the rich microbial diversity in cow dung drives the production of bioenergy carriers like biomethane and biohydrogen, promoting cost-effective energy generation and environmental sustainability. This review employs bibliometric analysis to explore the latest trends in CW applications, with a particular focus on innovative applications such as cellulose extraction, biochar production, microbial fuel cells, and nanoparticle synthesis. It further evaluates the environmental impacts of these technologies and assesses their potential to advance sustainable and cleaner frontiers in the valorization of CW. [ABSTRACT FROM AUTHOR]

Pig farming has become a strategically significant and economically important industry across the globe. It is also a potentially vulnerable sector due to challenges posed by transboundary diseases in which viral infections are at the forefront. Among the porcine viral diseases, African swine fever, classical swine fever, foot and mouth disease, porcine reproductive and respiratory syndrome, pseudorabies, swine influenza, and transmissible gastroenteritis are some of the diseases that cause substantial economic losses in the pig industry. It is a well-established fact that vaccination is undoubtedly the most effective strategy to control viral infections in animals. From the period of Jenner and Pasteur to the recent new-generation technology era, the development of vaccines has contributed significantly to reducing the burden of viral infections on animals and humans. Inactivated and modified live viral vaccines provide partial protection against key pathogens. However, there is a need to improve these vaccines to address emerging infections more comprehensively and ensure their safety. The recent reports on new-generation vaccines against swine viruses like DNA, viral-vector-based replicon, chimeric, peptide, plant-made, virus-like particle, and nanoparticle-based vaccines are very encouraging. The current review gathers comprehensive information on the available vaccines and the future perspectives on porcine viral vaccines. [ABSTRACT FROM AUTHOR]