Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations.

Pseudopotentials (PP) are extensively used in electronic structure calculations, particularly for molecules containing heavy elements. Parameters in PPs are mainly determined from ab initio results, and errors of such PPs in density functional theory (DFT) calculations have been studied previously. However, PP errors on results with spin-orbit coupling and those in time-dependent DFT (TDDFT) calculations have not been reported previously.

The effectiveness of using giant panda as a surrogate for protecting sympatric species.

The use of umbrella species to promote biodiversity conservation is practiced worldwide. The giant panda (Ailuropoda melanoleuca) an iconic species for world wildlife conservation, that inhabits regions with significant biodiversity. Given that the functions at wildlife of different trophic levels and in different body size groups are different within the ecosystem, it is unknown whether those groups of wildlife co-occurring with giant pandas are each likewise protected.

Polysaccharides from Dendrobium officinale improve obesity-induced insulin resistance through the gut microbiota and the SOCS3-mediated insulin receptor substrate-1 signaling pathway.

Background: Obesity induces insulin resistance and chronic inflammation, impacting human health. The relationship between obesity, gut microbiota, and regulatory mechanisms has been studied extensively. Dendrobium officinale polysaccharide (DOP), a traditional Chinese herbal medicine, potentially reduces insulin resistance.

The relationship between childhood maltreatment and social anxiety among Chinese male individuals with drug use disorders: a moderated mediation model of fear of negative evaluation and self-construals.

Background: Social anxiety (SA) is prevalent among individuals with drug use disorders, playing a significant role in the etiology and maintenance of drug addiction. The etiological model of SA suggests a link between the development of SA and childhood maltreatment. Childhood maltreatment not only acts as a complex trauma with negative effects on individuals' selves and other cognitions but also exerts a negative influence through early negative parent-child interactions on individuals' internal working models, leading to the development of fear of negative evaluation and SA.

Diffusion quantum Monte Carlo study on magnesium clusters as large as nanoparticles.

Nanoscale magnesium clusters are important potential hydrogen storage materials, and density functional theory (DFT) is mainly used for their theoretical investigation. The results of the coupled-cluster theory at the singles and doubles level with a perturbative treatment of triples [CCSD(T)] were employed previously to choose proper exchange-correlation (XC) functionals in DFT calculations for magnesium clusters, but it is too expensive to be applied to Mgn with n > 7. The diffusion Monte Carlo (DMC) method is employed in this work to study magnesium clusters up to nanosize.

The Deposition and Properties of Titanium Films Prepared by High Power Pulsed Magnetron Sputtering.

Titanium thin films are particularly important as electrode layers, barrier layers, or intermediate buffer layers in the semiconductor industry. In order to improve the quality of Ti thin films and the adhesion and diffraction abilities of irregular parts, this paper used high-power pulsed magnetron sputtering (HPPMS/HiPIMS) to prepare titanium thin films. The effects of different trigger voltages (700 V, 800 V, and 900 V) on plasma properties were studied, and the microstructure, mechanical properties and corrosion resistance of the films were also studied.

Almost Surely Exponential Convergence Analysis of Time Delayed Uncertain Cellular Neural Networks Driven by Liu Process via Lyapunov-Krasovskii Functional Approach.

As with probability theory, uncertainty theory has been developed, in recent years, to portray indeterminacy phenomena in various application scenarios. We are concerned, in this paper, with the convergence property of state trajectories to equilibrium states (or fixed points) of time delayed uncertain cellular neural networks driven by the Liu process. By applying the classical Banach's fixed-point theorem, we prove, under certain conditions, that the delayed uncertain cellular neural networks, concerned in this paper, have unique equilibrium states (or fixed points).

Research on promoting the asymmetric reaction of phenylacetylene with aldehydes by chloramphenicol base ligands.

A series of chiral ligands were synthesized using chloramphenicol base as starting materials. These ligands were applied to the asymmetric catalytic reactions of terminal alkynes with aldehydes to obtain a propargyl alcohol product in high yield (80-94%) with excellent enantioselectivities (82-96%).

The Science Underlying Giant Panda Conservation Translocations.

The giant panda () is the flagship species of animal conservation worldwide, and the number of captive pandas reached 673 in 2021. According to the Fourth National Survey Report on the Giant Panda, there are 1864 wild pandas, segregated into 33 local populations, and 25 of these populations are too small to be self-sustaining. In addition to the conservation and restoration of panda habitats, conservation translocations, an approach that has been shown to be effective in slowing or reversing biodiversity loss, are highly desirable for panda conservation.

The effect of adding pomace on the bioactive composition and flavor volatiles in fermented orange juice with Lactobacillus.

Background: The consumption of oranges generates huge amounts of pomaces, which are the potential raw materials to increase the nutritional value of the products.

Results: In this study, the bioactive composition and flavor volatiles in Lactobacillus fermented orange juice with added pomaces were researched. Results showed that the orange juices blended with pomaces were favorable substrates for Lactobacillus growth and the colony counts reached above 9.

Dynamic Analysis of an Epidemic Model Considering Personal Alert on a Complex Network.

This paper proposes a SIQRS epidemic model with birth and death on a complex network, considering individual alertness. In particular, we investigate the influence of the individual behavior in the transmission of epidemics and derive the basic reproduction number depending on birth rate, death rate, alertness rate, quarantine rate. In addition, the stabilities of the disease-free equilibrium point and endemic equilibrium point are analyzed via stability theory.

A Structure-based Data Set of Protein-peptide Affinities and its Nonredundant Benchmark: Potential Applications in Computational Peptidology.

Background: Peptides play crucial roles in diverse cellular functions and participate in many biological processes by interacting with a variety of proteins, which have also been exploited as a promising class of therapeutic agents to target druggable proteins over the past decades. Understanding the intrinsic association between the structure and affinity of protein-peptide interactions (PpIs) should be considerably valuable for the computational peptidology area, such as guiding protein-peptide docking calculations, developing protein-peptide affinity scoring functions, and designing peptide ligands for specific protein receptors.

Objective: We attempted to create a data source for relating PpI structure to affinity.

Fine mapping and candidate gene analysis of a novel fertility restorer gene for C-type cytoplasmic male sterility in maize (Zea mays L.).

A novel strong fertility restorer gene Rf12 for C-type cytoplasmic male sterility of maize was finely mapped on chromosome 2. Its best candidate gene Zm00001d007531 is predicted to encode a p-type PPR protein. The lack of strong restorer gene of maize CMS-C greatly limits its application in hybrid seed production.

Enhanced Resonance for Facilitated Modulation of Large-Area Perovskite Films with Stable Photovoltaics.

Upscaling efficient and stable perovskite films is a challenging task in the industrialization of perovskite solar cells partly due to the lack of high-performance hole transport materials (HTMs), which can simultaneously promote hole transport and regulate the quality of perovskite films especially in inverted solar cells. Here, a novel HTM based on N-C = O resonance structure is designed for facilitating the modulation of the crystallization and bottom-surface defects of perovskite films. Benefiting from the resonance interconversion (N-C = O and N = C-O ) in donor-resonance-donor (D-r-D) architecture and interactions with uncoordinated Pb in perovskite, the resulting D-r-D HTM with two donor units exhibits not only excellent hole extraction and transport capacities, but also efficient crystallization modulation of perovskite for high-quality photovoltaic films in large area.

Yoga and music intervention reduces inattention, hyperactivity/impulsivity, and oppositional defiant disorder in children's consumer with comorbid ADHD and ODD.

Introduction: To analyze the impact of yoga and music intervention on child consumers, we selected 60 eligible child consumers from yoga and music companies.

Methods: This preliminary study used a randomized controlled design to investigate whether a 16-week combined yoga and music intervention improves attention, hyperactivity/impulsivity, and oppositional defiant disorder (ODD) in 60 children with attention-deficit/hyperactivity disorder (ADHD) comorbid with ODD aged 4-6 years. It also preliminarily identified which intervention is best for these children among three types: combined yoga and music, yoga-only, and musiconly interventions.

Glucose-regulated protein 94 facilitates the proliferation of the Bombyx mori nucleopolyhedrovirus via inhibiting apoptosis.

Glucose regulatory protein 94 (GRP94) is an endoplasmic reticulum (ER)-resident member of the heat shock protein 90 (HSP90) family, that plays an important role in secreted protein folding. Bombyx mori nuclear polyhedrosis virus (BmNPV) is one of the main pathogens in sericulture, causing serious economic losses every year. Previous studies showed that HSP90 members promote BmNPV replication in silkworm, but the function of BmGRP94 in BmNPV infection and proliferation is still not understood.

The influence of learning strategies and the environment on Chinese L3 English learners' motivation to learn phonetic symbols: The mediating role of self-efficacy.

Previous studies have established a relationship between Chinese L3 English learners' learning strategies, environment, self-efficacy, and motivation. However, limited research has examined these interconnections concerning Chinese L3 learners' phonetic symbol learning (PSL), and it is hard to determine the extent or manner in which the aforementioned factors have an impact on the motivation toward PSL and their interactions among Chinese L3 English learners according to existing related studies. Structural equation modeling (SEM) can be utilized to tackle this question given its advantages in analyzing various factors in language learning motivation based on specific theories.

Discovery of novel G9a/GLP covalent inhibitors for the treatment of triple-negative breast cancer.

Triple-negative breast cancer (TNBC) has become a serious threat to women's health. Research on epigenetic drugs is gradually deepening and is expected to provide new options for the treatment of TNBC. G9a/GLP has been shown to play an important role in the development of a variety of tumors, including TNBC.

Reconstructing hepatic metabolic profile and glutathione-mediated metabolic fate of acrylamide.

The toxicity of acrylamide (AA) has continuously attracted wide concerns as its extensive presence from both environmental and dietary sources. However, its hepatic metabolic transformation and metabolic fate still remain unclear. This study aims to unravel the metabolic profile and glutathione (GSH) mediated metabolic fate of AA in liver of rats under the dose-dependent exposure.

How is occupational identity affected by the family environment of publicly funded students in local normal colleges? A moderated mediation model.

The occupational identity of local publicly funded students is associated with the stability of rural teachers. To discuss the influence mechanisms of family environment, psychological capital, and professional commitment on occupational identity, this study examined 395 local publicly funded students with the occupational identity scale, psychological capital scale, professional commitment scale compiled, and family environment scale in China. We found no significant difference in terms of sex, source of birth, only children or not, and from teachers' families or not.

Identification of propranolol and derivatives that are chemical inhibitors of phosphatidate phosphatase as potential broad-spectrum fungicides.

Plant diseases cause enormous economic losses in agriculture and threaten global food security, and application of agrochemicals is an important method of crop disease control. Exploration of disease-resistance mechanisms and synthesis of highly bioactive agrochemicals are thus important research objectives. Here, we show that propranolol, a phosphatidate phosphatase (Pah) inhibitor, effectively suppresses fungal growth, sporulation, sexual reproduction, and infection of diverse plants.

Effect of Preheating Whey Protein Concentrate on the Stability of Purple Sweet Potato Anthocyanins.

Anthocyanins (ANs) have strong antioxidant activities and can inhibit chronic diseases, but the instability of ANs limits their applications. The conservation of preheating whey protein concentrate (WPC) on the stability of purple sweet potato ANs was investigated. The retention of ANs in WPC-ANs was 85.

Environmental cadmium exposure alters the internal microbiota and metabolome of Sprague-Dawley rats.

Cadmium (Cd) is a toxic element that can negatively affect both humans and animals. It enters the human and animal bodies through the respiratory and digestive tracts, following which it tends to accumulate in different organs, thereby seriously affecting human and animal health, as well as hampering social and economic development. Cd exposure can alter the composition of intestinal microbiota.