bluuebunny/crossref_metadata_2025 huggingface dataset:
Exploring the Function of Predicted T‐Cell Epitopes in Enhancing Influenza Virus Vaccine Efficacy
Authors: Malviya Jitendra , Yadav Sawan , Rathore Priya , Barik Arundhati , Mohapatra Susnata Sovalin , Sareen Shweta , Sahoo Brahmananda , Singh Suresh Chandra , Asthana Nidhi
Published: April 2024

This study investigates the potential utility of predicted T‐cell epitopes derived from the hemagglutinin (HA) sequences of the H1N1 and H5N1 serotypes of the influenza virus. The aim is to contribute to the improvement of a valuable influenza virus vaccine. The influenza virus, a member of the Orthomyxoviridae family, causes the contagious illness commonly known as the “flu.” It contains RNA and exhibits symptoms ranging from mild to severe, including fever, runny nose, sore throat, muscle aches, headaches, coughing, fatigue, and weakness. Each year, the flu epidemic results in a significant number of deaths and cases of severe illness worldwide. The study focuses on the HA protein, which is very useful for entry of virus and host cell strap, and the neuraminidase (NA) enzyme, which facilitates the free of the virus from the host cell. By utilizing computational tools such as Propred 1 and Propred, binding predictions for MHC class I and II are generated and conserved sequences are analyzed. The 3D structures of MHC class I and II human molecules are obtained from the Protein Data Bank (PDB) using the PATCH‐DOCK server. Through patch docking of the analyzed conserved sequences with MHC I and II human molecules, conserved epitopes that hold potential for vaccine development are identified. This research highlights the importance of utilizing predicted T‐cell epitopes in the design of effective influenza virus vaccines. By leveraging computational methods and structural analysis, this approach provides insights into the development of vaccines that target specific influenza virus serotypes. The identified conserved epitopes have the potential to enhance vaccine efficacy and contribute to the ongoing efforts to combat influenza virus infections.
Assessment of the Antimicrobial Efficacy of Chitosan‐Stabilized Nanoparticles and Nanoemulsions Containing Essential Oils: A Data Mining and Meta‐Analytical Investigation
Authors: Pereira Michelle C. de P. , Junior Fernando G. de S. , Brandão Daniele Silvéria , de Sena Maria Eugenia R.
Published: April 2024

Amidst the ongoing evolution of microorganisms and subsequent public health crises, it is imperative to explore innovative approaches to reduce their pathogenicity. Recent epidemics such as the SARS‐CoV‐2 virus and monkeypox have further emphasized the urgent need to address this global challenge. Thanks to scientific advancements, various alternatives to allopathic medicines have gained prominence. Essential oils (E.O.s), known for their broad bioactivities derived from their rich composition of terpenes and phenylpropanoids, hold potential in neutralizing pathogen proliferation. Using data mining and machine learning techniques, this study initially aims to address the following questions through data collection from the Scopus database using seven keyword combinations: “Can essential oils be effective in combating pandemics?” and “How are nanotechnology and oils being employed?” Finally, “Are chitosan‐stabilized nanoparticles and nanoemulsions of these oils antimicrobial agents?” Bibliographic data is extracted in RIS format to answer these questions and subsequently analyzed using bibliometric networks with VOSviewer software. These findings underscore that predominant research focuses on the production of chitosan‐stabilized nanoparticles of E.O.s as potential tools against various pathogens. The meta‐analysis reveals a diamond range of 2.03–2.08, demonstrating that despite the observed heterogeneity, the study results generally lean toward the weighted average. This indicates the promise of chitosan‐stabilized nanoparticles and nanoemulsions based on E.O.s as antimicrobial agents. By highlighting the antimicrobial potential of E.O.s, particularly when incorporated into chitosan‐stabilized nanoparticles and nanoemulsions, this study elucidates a promising path for a more resilient future against pathogenic threats.
The Synergism of Silver and Fluoride: A New Arsenal in Caries Management
Authors: Kumar Chhaya , C Pushpalatha
Published: April 2024

Topical anticaries agents are non‐invasive methods to control and prevent dental caries. SDF is a fluoride‐based agent added to the arsenal of caries prevention tools. It has got a lot of attention since its introduction in the 1970s because of its ability to prevent and arrest caries, as well as its excellent antibacterial and anti‐plaque action. SDF reduces acid production by microorganisms, decreases the Streptococcus mutans count, biofilm formation, increases enamel resistance, and promotes dentinal tubule obliteration when applied to the dental surface. SDF also assists in the remineralization of dentin. A biannual application of 38% SDF has been effective at preventing dentin demineralization. This “silver bullet” can be seen as an alternative for caries prevention in special health care needs children which is minimally invasive and safe. Along with the advantages, there are some disadvantages, and work has been carried out to explore the use of silver nanoparticles (SNP) as anticaries agents to shield the teeth from aesthetic damage caused by Silver diamine fluoride. SNPs are identified to have the potential to prevent and inhibit dental caries while not discoloring demineralized dental enamel. SNPs have a greater surface area for interaction with microorganisms than other particles, making them more effective antimicrobial agents. Fluoride combined with SNP solution has a synergistic effect that promotes enamel remineralization while also acting as a bactericidal agent against cariogenic microorganisms. This review aims to bring out the various advantages and disadvantages related to the use of SDF and SNPs to aid in future research.
Exploring the Transformative Potential of In Situ Gels: An Overview of Thermosensitive and pH‐Sensitive Gel Systems for Biomedical Applications
Authors: Patil Ruturaj R. , Patil Arpana S. , Chougule Krutuja , Patil Archana S. , Ugare Pratik , Masareddy Rajashree S.
Published: April 2024

In situ gel systems have emerged as promising drug delivery platforms due to their numerous benefits, including increased patient compliance and decreased administration frequency. The potential of in situ gel extends beyond its formulation benefits, with the ability to transform medical treatment by enhancing drug delivery, offering personalized therapies, and introducing innovative approaches. Ongoing research and the efforts of pharmaceutical companies are dedicated to exploring the vast opportunities presented by in situ gel, pushing the limits of innovation in the field of drug delivery. The selection of suitable polymers is critical for the development of in situ gel formulations. Additionally, consideration of drug‐polymer compatibility ensures the stability and efficacy of the drug within the gel matrix. Formulation considerations play a pivotal role in the development of effective in situ gel systems. They have shown great potential in drug delivery systems, tissue engineering, and regenerative medicine. The ability to prolong gastric retention time, targeted delivery, and localized drug release are among the advantages offered by in situ gels. Although in situ gel technology has shown significant advancements, challenges remain, including stability and shelf‐life issues, biocompatibility and safety concerns, and the need for further research and development. Future directions focus on overcoming these challenges and exploring new applications and advancements in the field. In conclusion, in situ gel systems provide a versatile and promising drug delivery and tissue engineering platform. However, further research and development are essential to address the challenges and fully harness the potential of this innovative technology.
A Comprehensive Review of the Pharmacological Activities of Ocimum kilimandscharicum: Camphor Basil
Authors: Chincholikar Preeti , Malviya Jitendra , Saxena Rakhi , Soni Urvasi , Panda Amiya Ranjan , Chaudhry Shubham , Khatarkar Manohar
Published: April 2024

Ocimum kilimandscharicum or Camphor basil is a plant that is native to the Kikuyu tribes of Kenya. This plant has been widely known for its mosquito repellant properties but its potential as a therapeutic agent remains a lesser‐known fact. Traditional/Folkloric uses of this plant have paved way for the numerous studies conducted till now and these have helped to establish this plant as one of medicinal value. The well‐known folkloric uses of this plant include treating flu, cancer, diarrhea, asthma, ulcer, measles, cough, and abdominal pain among others. These studies provide insights into the efficacy of this plant in comparison to other species belonging to the same genus. This review aims to emphasize the various therapeutic and nontherapeutic applications of O. kilimandscharicum with a brief outline of its phytochemical constituents.
Analytical Method Development and Validation of a UV‐Spectrophotometric Technique for Pioglitazone HCL Estimation in Bulk and Polymeric Nanoparticles
Authors: Sharma Dinesh Kumar , Pattnaik Gurudutta , Behera Amulyaratna
Published: April 2024

The type 2 diabetes drug pioglitazone is encapsulated in polymeric (Chitosan/PEG blended PLGA) nanoparticles utilizing solvent evaporation methods. The current research aimed to develop and validate an accessible, accurate, fast, and commercial UV spectrophotometric approach for assessing Pioglitazone in bulk and polymeric nanoparticles. In the estimation method that involves a pH 7.4 phosphate buffer, the maximum absorbance of Pioglitazone is reported to be 269 nm. With a correlation coefficient of 0.999, the drug exhibits linearity in the concentration series of 5–60 µg mL‐1. The proposed technique is validated as per ICH guidelines for linearity, accuracy, precision, and ruggedness. When the proposed technology is used in nano‐formulation, the percent amount of drug estimated to be 99.35% agreed well with the label claim. Recovery experiments at three distinct levels, 50%, 75%, and 100% are used to test the method's accuracy. The recovery rate is estimated to be between 98.91% and 99.11%. The low percent relative standard deviation (RSD) value indicates the method's accuracy and reproducibility. The method's repeatability, intraday, and interday precision are all examined. The approach is precise if the percent RSD value is less than 2. With the assistance of two analysts, the ruggedness of the suggested method is investigated. For the scheduled examination of Pioglitazone in bulk and polymeric nanoparticles, the above process has been developed and validated and proved to be a quick and cost‐effective quality‐control tool in pharmaceuticals.
High glutamine increases stroke risk by inducing the endothelial‐to‐mesenchymal transition in moyamoya disease
Authors: He Qiheng , Li Junsheng , Tao Chuming , Zeng Chaofan , Liu Chenglong , Zheng Zhiyao , Mou Siqi , Liu Wei , Zhang Bojian , Yu Xiaofan , Zhai Yuanren , Wang Jia , Zhang Qian , Zhang Yan , Zhang Dong , Zhao Jizong , Ge Peicong
Published: April 2024

At present, there is limited research on the mechanisms underlying moyamoya disease (MMD). Herein, we aimed to determine the role of glutamine in MMD pathogenesis, and 360 adult patients were prospectively enrolled. Human brain microvascular endothelial cells (HBMECs) were subjected to Integrin Subunit Beta 4 (ITGB4) overexpression or knockdown and atorvastatin. We assessed factors associated with various signaling pathways in the context of the endothelial‐to‐mesenchymal transition (EndMT), and the expression level of related proteins was validated in the superficial temporal arteries of patients. We found glutamine levels were positively associated with a greater risk of stroke (OR = 1.599, p = 0.022). After treatment with glutamine, HBMECs exhibited enhanced proliferation, migration, and EndMT, all reversed by ITGB4 knockdown. In ITGB4‐transfected HBMECs, the MAPK–ERK–TGF–β/BMP pathway was activated, with Smad4 knockdown reversing the EndMT. Furthermore, atorvastatin suppressed the EndMT by inhibiting Smad1/5 phosphorylation and promoting Smad4 ubiquitination in ITGB4‐transfected HBMECs. We also found the protein level of ITGB4 was upregulated in the superficial temporal arteries of patients with MMD. In conclusion, our study suggests that glutamine may be an independent risk factor for hemorrhage or infarction in patients with MMD and targeting ITGB4 could potentially be therapeutic approaches for MMD.
RARS1‐related hypomyelinating leukodystrophy‐9 (HLD‐9) in two distinct Iranian families: Case report and literature review
Authors: Biglari Sajjad , Vahidnezhad Hassan , Tabatabaiefar Mohammad Amin , Khorram Khorshid Hamid Reza , Esmaeilzadeh Emran
Published: April 2024

Background

Hypomyelinating leukodystrophy‐9 (HLD‐9) is caused by biallelic pathogenic variants in RARS1, which codes for the cytoplasmic tRNA synthetase for arginine (ArgRS). This study aims to evaluate the clinical, neuroradiological, and genetic characteristics of patients with RARS1‐related disease and determine probable genotype–phenotype relationships.

Methods

We identified three patients with RARS1 homozygous pathogenic variants. Furthermore, we performed a comprehensive review of the literature.

Results

Homozygous variants of RARS1 (c.2T>C (p.Met1Thr)) were identified in three patients with HLD‐9. Clinical symptoms were severe in all patients. Following the literature review, thirty HLD‐9 cases from eight studies were found. The 33 patients' main symptoms were hypomyelination, language delay, and intellectual disability or developmental delay. The mean age of onset for HLD9 in the group of 33 patients with a known age of onset was 5.8 months (SD = 8.1). The interquartile range of age of onset was 0–10 months. Of the 25 variants identified, c.5A>G (p.Asp2Gly) was identified in 11 patients.

Conclusion

Pathogenic variants in RARS1 decrease ArgRS activity and cause a wide range of symptoms, from severe, early onset epileptic encephalopathy with brain atrophy to a mild condition with relatively maintained myelination. These symptoms include the classic hypomyelination presentation with nystagmus and spasticity. Furthermore, the pathogenicity of the variation c.2T>C (p.Met1Thr) has been shown.
Synergizing meander line and heterogeneous composite for miniaturized hybrid microwave absorber
Authors: Goyal Nikunj , Panwar Ravi
Published: April 2024

This study presents a significant stride in microwave absorption technology through the integration of a meander line (MDL) pattern with a heterogeneous composite (HC) fused perforated microwave absorber (PFMA). Through a comprehensive analysis, it is demonstrated that the integration of these approaches leads to improved performance compared to traditional absorber configurations. The conversion of the micron‐sized titanium dioxide (TiO2) and nano‐sized multiwalled carbon nanotubes (MWCNT) based HC into a PFMA is achieved using a drilling machine. Following this, an MDL pattern is deposited to impart the desired characteristics, ultimately resulting in the development of a final absorber structure. Notably, the absorber achieves a wide absorption bandwidth while maintaining an ultra‐thin structure of only 1.8 mm. Its lightweight, miniaturized design, good angular stability, and polarization insensitivity enhance its practical utility for diverse applications. Beyond theoretical contributions, this research demonstrates the practical feasibility of fabricating and measuring the proposed absorber.
Selectively closing recycling centers in Bavaria: Reforming waste‐management policy to reduce disparity
Authors: Schmidt Malena , Singh Bismark
Published: April 2024

Recycling centers sort and process collected waste in the interest of the environment, but also lead to damaging climate effects via released emissions and pollutants in their operation. Consequently, governments are closing such centers to fulfill climate and carbon neutrality goals. However, such closures risk populations being forced to travel further to facilities that collect waste, and can cause an unfair burden on the remaining open centers, thereby reducing participation in recycling. Using a facility location optimization model and mobility survey data within the state of Bavaria in Germany, we show how selective closures of these centers can still lead to high levels of recycling access. Our analysis ensures that even when 20% of facilities are closed smartly, the median travel distance by residents to their assigned recycling center increases by only 450 m. Additionally, we find Bavaria suffers from disparity in recycling patterns in rural and urban regions, both in terms of motivation to recycle and the locations of the facilities. We promote a policy that favors retention of recycling centers in rural regions by reserving 75% of open facilities to be in rural areas, while selectively closing facilities in urban regions, to remove these regional differences. Success of recycling campaigns depends on public perception of closures of such facilities and also on their ease of access. As policymakers gradually implement further closures, such data‐driven strategies can assist in being more transparent to the public thereby increasing the willingness to participate in such recycling programs.
Incorporation of nanoparticles in silk fibroin solution: Toward water‐stable silk fibroin films possessing silk I structure
Authors: Tariq Zeeshan , Zhu Ziqing , Tariq Muhammad Husnain , Wang Yongfeng , Liu Jian , Hai Abdul Moqeet , Khan Asfandyar , Wang Xiaoqin
Published: April 2024

Water‐stable silk fibroin (SF) films are normally prepared by transforming the secondary structure of SF, from amorphous silk I (random coils) to silk II (β‐sheet), via physical or chemical means. Although mechanically strong, these films are generally brittle. Herein, we prepared water‐stable flexible SF films possessing silk I rather than silk II structure. Films were prepared by casting SF solution possessing SF nanoparticles induced by two different methods: (1) pre‐prepared SF nanoparticles by ethanol were added into SF solution; (2) nanoparticles were induced in SF solution via autoclaving. These films were compared with each other and with water‐annealed and methonol‐annealed films for their secondary structure and physical properties. The as‐prepared films were primarily composed of silk I structure, as validated by x‐ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy. However, the water‐annealed and methanol‐annealed films exhibited silk II structure. The films prepared by induction of nanoparticles were water‐stable, transparent, mechanically strong (tensile strength as high as 5.14 ± 1.43 MPa), exhibited tunable degradation and sustained drug release properties. As for mechanical properties, these films displayed 4 times and 12 times improved mechanical ductility as compared with water‐annealed and methanol‐annealed films, respectively. Moreover, these films exhibited fast enzymatic degradation as compared with their counterparts with silk II structure. These films hold great promise as a biomaterial for tissue engineering applications especially where flexibility and fast degradation of scaffold are important.
Applications of surface‐grafted polymer brushes with various architectures
Authors: Kiełbasa Anna , Kowalczyk Karolina , Chajec‐Gierczak Kamila , Bała Justyna , Zapotoczny Szczepan
Published: April 2024

Surface‐grafted polymer brushes (PBs) are a versatile class of thin coatings that exhibit unique properties due to their densely grafted polymer chains. PBs are typically formed through surface‐initiated polymerizations, particularly reversible deactivation radical polymerizations, and macromolecules adopt extended conformations that differentiate them from classical polymer films. This review explores various applications of PBs, emphasizing their macromolecular ordering, dynamic conformational changes, anisotropic properties, and so forth. The growing interest in utilizing PBs for functional coatings is discussed in various fields, including electronic, biological, and environmental applications. In electronic applications, PBs find relevance in photovoltaics, energy storage devices, organic light‐emitting diodes, and organic electronics, showcasing their potential in advancing electronic technologies. In biological applications, they contribute to the formation of antifouling and antibacterial coatings, as well as superior lubrication and cellular adhesion, making them valuable in biomedical settings. Other applications include biosensors, bioimaging systems, and drug delivery systems, highlighting their significant contributions to medical advancements. Additionally, PBs play an important role in environmental applications such as water and wastewater treatment. A variety of recent examples of the applications of surface‐grafted PBs are presented, providing insights into their unique properties and architectures that contribute to their success in demanding areas of science and technology.
Subitizing endures in sequential rather than simultaneous comparison tasks
Authors: Liu Wei , Wang Chunhui , Tian Jinglin , Cicchini Guido Marco
Published: April 2024

Subitizing is the ability to appraise a number of small quantities (up to four) rapidly and precisely. This system, however, can be impaired by distractors presented along with targets to be enumerated. To better understand whether this limitation arises in perceptual circuits or in the response selection stage, we investigated whether subitizing can endure in simultaneous comparison tasks. Participants were asked to compare the number of dots in two sets on the left and right sides of the screen, presented either simultaneously or sequentially. For comparing within the numerosity range (6–32 dots), both the error rate and reaction time increased steadily as the ratio between the two numbers compared approached “1.” Namely, a phenomenon labeled the ratio effect was revealed. For comparison with small numbers (<5), the sequential comparison task was errorless despite the ratio, suggesting the feature of subitizing. Individual efficiency (measured by the inverse efficiency score [IES]) did not correlate between number ranges in sequential comparison, suggesting that distinct mechanisms were involved. However, we found that in simultaneous tasks, error rate and efficiency showed an increase as the ratios of the two numbers compared approached “1.” This is similar to the ratio effect revealed in the comparison for moderate numbers. Individual efficiency within these two ranges correlated, indicating that the enumeration within these two ranges was based on a single mechanism. These results suggest that subitizing cannot process sets in parallel, and numerosity takes the job whenever subitizing fails.
Is matching or discrepancy between filial piety expectation and filial support better? The role of filial support of children and social support
Authors: Li Xiying , Zhang Xingyu , Liu Jing , Cao Yuxiang , Pi Zhongling , Peng Huamao
Published: April 2024

Filial piety in traditional Chinese culture is an essential variable in explaining intergenerational interaction. However, previous studies have not clarified whether older adults' filial responsibility expectations matched children's filial support and the effects of the filial discrepancy on their life satisfaction and loneliness. The latent profile analysis showed that older adults were divided into two groups: (1) high expectations and support, and (2) low expectations and support. The results showed that compared with older adults with low expectations and low support, those with high expectations and high support reported higher life satisfaction and lower loneliness. Additionally, social support played a moderating role in the effect of the groups of older adults on life satisfaction and loneliness. Our conclusion shows that filial support is an essential factor influencing older adult life satisfaction and loneliness, and social support is an effective supplement to filial support.
The effectiveness of the mental health social worker‐led multiprofessional program in preventing long‐term hospitalization and readmission in acute psychiatric inpatients in Japan: A retrospective analysis
Authors: Yanagisawa Yuta , Kimura Hiroshi , Komatsu Hideki , Watanabe Hiroyuki , Iyo Masaomi
Published: April 2024

Aim

The large number of new long‐stay (NLS) patients and high readmission rates in psychiatric hospitals are longstanding concerns in Japan despite reforms to encourage multidisciplinary support of such patients. Staffing shortages of specialists, especially mental health social workers (MHSWs), may be one of the reasons for these problems to remain unsolved.

Methods

The authors examined the effectiveness of the MHSW‐centered multidisciplinary care model in preventing NLSs and rehospitalization in terms of both patient dynamics and cost by retrospective comparison of before and after program implementation.

Results

After our program was introduced, NLS was almost completely prevented. In addition, a significant decrease in readmissions of involuntarily admitted patients was also observed. On the other hand, the resulting decrease in treatment costs and hospital revenues was mismatched by an increase in personnel costs.

Conclusion

While MHSW‐centered multidisciplinary care is effective for the community integration of patients, there are cost challenges. State policy changes are needed to resolve staffing problems, along with the introduction of appropriate indicators of community integration.
The effect of nanoclay filler addition on the foaming and mechanical properties of polypropylene
Authors: Yetgin Salih Hakan , Unal Huseyin , Ermis Kemal
Published: April 2024

In this study, onium‐ion‐added nanoclay (NC)/microcellular polypropylene (PP) composites were created using a conventional injection molding machine. A chemical foaming agent was utilized to facilitate mixing. The primary focus was to analyze how altering the NC content affects the mechanical characteristics and the properties of the endothermic chemical foaming agent added PP/NC composites. The composites were created using a chemical foaming agent at a weight ratio of 1 wt% and NC at weight ratios of 0 wt%, 2.5 wt% and 5 wt%. The findings indicated that an increase in the NC ratio led to higher cell count and cell density, along with a reduction in cell diameter. Additionally, the outcomes demonstrated that the foaming of PP/NC composites resulted in decreased modulus of elasticity and tensile strength while enhancing impact strength. © 2024 The Authors. Polymer International published by John Wiley & Sons Ltd on behalf of Society of Industrial Chemistry.
The Effect of AlN Epilayer Growth Rate on the Growth of Semipolar (11–22) InGaN/GaN Light Emitting Diode
Authors: Tan Gary , Abu Bakar Ahmad Shuhaimi , Low Hann Sen , Ooi Chong Seng , Al‐Zuhairi Omar , Wong Yew Hoong , Norhaniza Rizuan , Abdul Rais Shamsul Amir , Abd Majid Wan Haliza
Published: April 2024

This article presents the effect of aluminium nitride (AlN) epilayer (EPL) growth rate on the growth of semipolar (11–22) InGaN/GaN light emitting diode (LED). Three samples are grown with different AlN EPL growth rates, which are low (L1, 1.0 nm s−1), intermediate (L2, 1.3 nm s−1), and high (L3, 1.6 nm s−1) growth rate. The root‐mean‐square (RMS) and peak‐to‐valley roughness show an increasing trend with the increasing AlN EPL growth rate which is attributed to an increment in indium composition as justified by the photoluminescence results. The sample with AlN EPL growth rate of 1.3 nm s−1 (L2) exhibits an outstanding crystal quality in terms of defect densities reduction, with a minimum basal stacking fault density of 1.60 × 104 cm−1 as calculated. Besides that, the obvious fringes of InGaN/GaN peaks observed in 2θ−ω scan proves that a high abruptness multi‐quantum well is attained. Sample L2 also shows a single peak profile in both photoluminescence and electroluminescence spectra with green wavelength emission of 506 and 537 nm, respectively, indicating a homogeneous indium composition. As the injection current is swept from 5 to 40 mA for sample L2, a weak blueshift of ≈6 nm is observed which indicates a reduction in quantum‐confined Stark effect (QCSE).
A Density Functional Theory Exploration of Cs2B′B″I6 (B′B″: BeCa, BeSr, GeCd, GeBe, GeMg) Halide Double Perovskites for Optimal Solar Cell and Renewable Energy Applications
Authors: Caid Messaoud , Rached Djamel , Rached Habib , Rached Youcef
Published: April 2024

A comprehensive investigation into the structural, elastic, optoelectronic, and thermoelectric properties of Cs2B′B″I6 halide double perovskites (DPs), where B′B″ represents various combinations, including BeCa, BeSr, GeCd, GeBe, and GeMg, is conducted. Using the full‐potential linearized augmented plane wave approach within the density functional theory framework, this analysis confirms the materials’ structural and dynamic stabilities through negative formation energies and adherence to elastic constant stability criteria. The generalized gradient approximation and the modified Becke–Johnson (mBJ) potential for electronic structure calculations are utilized. Notably, Cs2B′B″I6 DPs with B′B″ as BeCa or BeSr exhibit direct bandgaps (Γ–Γ), while those with B′B″ as GeCd, GeBe, or GeMg display indirect bandgaps (X–L). These findings offer valuable insights into the potential use of these materials in photovoltaic and optoelectronic devices. Furthermore, the exploration of thermoelectric properties, covering electrical conductivity, Seebeck coefficient, electronic thermal conductivity, and figure of merit at temperatures of 300, 600, and 900 K, suggests that Cs2B′B″I6 DPs, regardless of the specific B′B″ composition (BeCa, BeSr, GeCd, GeBe, GeMg), holds promise for applications in thermoelectric devices.
Role of Bay of Bengal low‐pressure systems in the formation of mid‐tropospheric cyclones over the Arabian Sea and western India
Authors: Kushwaha Pradeep , Sukhatme Jai , Nanjundiah Ravi S
Published: April 2024

Arabian Sea mid‐tropospheric cyclones (MTCs), responsible for extreme rainfall events in Western India, often coincide with monsoon low‐pressure systems (LPSs) over the Bay of Bengal. However, the influence of Bay of Bengal LPSs on the formation of Arabian Sea MTCs remains unclear. This study utilizes the Weather Research and Forecasting Model (WRF) to investigate the atmospheric connection between these two basins. By introducing a balanced bogus vortex over the Bay of Bengal, cyclonic systems are induced over the Arabian Sea in the majority of ensemble members, exhibiting characteristics consistent with observations. In particular, as the Bay of Bengal vortex moves westward, the middle tropospheric trough deepens, horizontal wind shear increases, the low‐level Arabian Sea stable inversion layer weakens, and the middle troposphere moisture content over Western India and the northeast Arabian Sea rises. Subsequently, MTC genesis occurs over the northeast Arabian Sea along the western edge of the trough within 2–4 days of model integration. A vorticity budget analysis highlights the critical role of vorticity advection and tilting during the initial 24 h of MTC genesis, while vortex stretching becomes the dominant vorticity source during rapid intensification. To substantiate these findings further, a mechanism denial experiment is conducted using a real‐world instance of a coexistent Arabian Sea MTC and Bay of Bengal LPS, replicated in the model. In this experiment, conditions unfavorable for LPS genesis are created by cooling and drying the Bay of Bengal. The results demonstrate that the absence or reduced intensity of the Bay of Bengal LPS inhibits formation of the Arabian Sea MTC. In all, this study presents compelling evidence for the significant influence of Bay of Bengal low‐pressure systems on the formation of severe weather‐inducing MTCs over the Arabian Sea and Western India.
Extended improved multiparameter exponential‐type potential energy function for diatomic molecules
Authors: Kang Deyu , Fan Qunchao , Fan Zhixiang , Li Huidong , Fu Jia
Published: April 2024

Based on the improved multiparameter exponential‐type potential (IMPET), an extended IMPET (EIMPET) potential has been suggested to reduce the discrepancy between the calculated and experimental values, improving the accuracy near the equilibrium and in the asymptotic region. The average fitting deviation δav and Root‐Mean‐Square (RMS) error is used to evaluate the performance of the potential which generates potential energy curves (PECs) and vibrational energy levels for ClF‐A(3Π1), CP‐X2Σ+, ICl‐X1Σ+, IBr‐X1Σ+, CO‐X1Σ+, and 6Li2‐X1Σ+ molecules that agree better with the Rydberg‐Klein‐Rees (RKR) data than Morse, Huxley‐Murrell (HM) and IMPET potentials. This work provides a reference for the construction and improvement of potential energy functions for diatomic molecules.
Solvent‐free sample preparation for matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometry of polymer blends
Authors: Dalgic Mete Sungur , Weidner Steffen
Published: April 2024

Rationale

Solvent‐free sample preparation offers some advantages over solvent‐based techniques, such as improved accuracy, reproducibility and sensitivity, for matrix‐assisted laser desorption/ionization (MALDI) analysis. However, little or no information is available on the application of solvent‐free techniques for the MALDI analysis of polymer blends.

Methods

Solvent‐free sample preparation by ball milling was applied with varying sample‐to‐matrix ratios for MALDI time‐of‐flight mass spectrometry analysis of various polymers, including polystyrenes, poly(methyl methacrylate)s and poly(ethylene glycol)s. The peak intensity ratios were compared with those obtained after using the conventional dried droplet sample preparation method. In addition, solvent‐assisted milling was also applied to improve sample homogeneities.

Results

Depending on the sample preparation method used, different peak intensity ratios were found, showing varying degrees of suppression of the signal intensities of higher mass polymers. Ball milling for up to 30 min was required to achieve constant intensity ratios indicating homogeneous mixtures. The use of wet‐assisted grinding to improve the homogeneity of the blends was found to be disadvantageous as it caused partial degradation and mass‐dependent segregation of the polymers in the vials.

Conclusions

The results clearly show that solvent‐free sample preparation must be carefully considered when applied to synthetic polymer blends, as it may cause additional problems with regard to homogeneity and stability of the blends.
Effective treatment of steroid‐resistant immune checkpoint inhibitor pneumonitis with mycophenolate mofetil
Authors: Shioiri Nao , Kikuchi Ryota , Matsumoto Itsuka , Furukawa Kanako , Kobayashi Kenichi , Abe Shinji
Published: April 2024

Insufficient evidence is available for treating steroid‐resistant immune checkpoint inhibitor pneumonitis (CIP). Although guidelines recommend the use of immunosuppressants, the efficacy of mycophenolate mofetil (MMF) has not been sufficiently verified. We report two cases of steroid‐resistant CIP treated with MMF. Both patients responded to initial treatment with prednisolone (PSL), but the CIP flared up repeatedly as the steroids were gradually tapered off. Upon receiving MMF in addition to PSL, their subjective symptoms improved, and the shadows gradually disappeared, allowing for a reduction in the steroid dose. Ultimately, no CIP recurrence was observed despite discontinuing PSL and MMF. Both cases were completely resolved by treatment with MMF. This indicates that MMF may be effective in treating steroid‐resistant CIP. In the future, the effects and safety of MMF should be investigated in large‐scale clinical trials targeting patients with steroid‐resistant CIP.
Order selection for heterogeneous semiparametric hidden Markov models
Authors: Zou Yudan , Song Xinyuan , Zhao Qian
Published: April 2024

Hidden Markov models (HMMs), which can characterize dynamic heterogeneity, are valuable tools for analyzing longitudinal data. The order of HMMs (ie, the number of hidden states) is typically assumed to be known or predetermined by some model selection criterion in conventional analysis. As prior information about the order frequently lacks, pairwise comparisons under criterion‐based methods become computationally expensive with the model space growing. A few studies have conducted order selection and parameter estimation simultaneously, but they only considered homogeneous parametric instances. This study proposes a Bayesian double penalization (BDP) procedure for simultaneous order selection and parameter estimation of heterogeneous semiparametric HMMs. To overcome the difficulties in updating the order, we create a brand‐new Markov chain Monte Carlo algorithm coupled with an effective adjust‐bound reversible jump strategy. Simulation results reveal that the proposed BDP procedure performs well in estimation and works noticeably better than the conventional criterion‐based approaches. Application of the suggested method to the Alzheimer's Disease Neuroimaging Initiative research further supports its usefulness.
Synthesis of PEI Grafted Poly (Ionic Liquid)s: Optimization and Kinetics Modeling of Effective CO2 Fixation Reactions
Authors: Liu Xuanbo , Li Ningning , Zhang Yuhang , Hao Yongjing , Zhu Zheng , Chang Tao , Liu Sen , Wang Xionglei , Qin Shenjun
Published: April 2024

Fixing the greenhouse gas CO2 through epoxide helps to mitigate worldwide ecological troubles. The applications of metal‐free and solvent‐free catalysts remain a challenge for CO2 catalytic conversion. In this work, an array of quaternary ammonium salts derived from polyethyleneimine with hydroxyl groups ([PEI‐GDMAB‐Cn]Br) were constructed by the reaction of branched PEI with a molecular weight of 10000 and glycidyl alkyl dimethylammonium bromide. A range of experiments were designed to demonstrate that [PEI‐GDMAB‐Cn]Br can be considered as a valid metal‐free and solvent‐free homogeneous catalyst for the CO2‐epoxide cycloaddition reaction. Among of [PEI‐GDMAB‐Cn]Br, [PEI‐GDMAB‐C18]Br catalyzed the model reaction of CO2 and epichlorohydrin under optimized reaction conditions (T=80 °C, 1.0 atm CO2, catalyst 1 mol%, ECH 15 mmol, 16 h) and the conversion achieved at 97.5 %. Moreover, the catalyst exhibited stable reusability and broad substrate applicability, which was used in the following cycle succinctly, because of self‐separated properties by temperature control. The [PEI‐GDMAB‐C18]Br catalyzed reaction process was detected as a pseudo‐first‐order reaction after kinetic studies and an Ea was calculated to be 50.65 kJ/mol. A combinatorial catalytic mechanism of hydrogen bonding and bromide ions is suggested to explain the remarkable catalytic performance of this bifunctional catalyst.
Exploring Structure–Toxicity Relationships in Nitrobenzene and Derivatives: A Multifaceted Biochemical Investigation Using 3D–QSPR, HQSPR, Molecular Docking, and MD Simulation
Authors: Ouabane Mohamed , Zaki Khadija , Alaqarbeh Marwa , Guendouzi Abdelkrim , Sekkate Chakib , Sbai Abdelouahid , Bouachrine Mohammed , Lakhlifi Tahar
Published: April 2024

Nitrobenzene derivatives present an environmental concern to aquatic organisms, as well as a potential adverse effects on human health due to their toxicity. Therefore, monitoring nitrobenzene contamination levels is critical to protect both the ecosystem and the public. This study aims to quantitatively correlate the toxicity of nitrobenzene derivatives to their chemical structures using computational chemistry methods such as 3D‐QSPR, HQSPR, Molecular Docking and MD simulation. Additionally, to investigate the type of interactions and stability of nitrobenzene derivatives with the PP2 protein involved in the Phloem protein 2 (PP2). From each computational method a prediction model was extracted HQSPR (Atomic, Bonds, Donor/Acceptor, 3D‐QSPR (Steric, Electrostatic, Hydrophobic, Acceptor), and used for the design of X1 and X2 new nitrobenzene derivatives, which showed remarkable stability and better interactions. This study contributes to the understanding of the nitrobenzene derivatives’ toxicity and offers materials towards the understanding of the mechanism of action of these substances in protein–ligand interactions.
Furfural Acetalization with Ethanol over Hierarchical vs. Conventional Beta Zeolites
Authors: Kopa Ivan , Yevdokimova Olha , Martínez‐Klimov Mark E. , Kurmach Mykhailo , Yu. Murzin Dmitry , Shcherban Nataliya
Published: April 2024

A set of hierarchical Beta zeolites was synthesized using concentrated reaction mixtures and compared to conventional materials with a similar composition. The obtained zeolite catalysts were investigated in acetalization of furfural with ethanol at room temperature yielding a commercially valuable fuel additive (furfural diethyl acetal). The highest yield of the desired product (91 %) was achieved over a zeolite catalyst possessing developed mesoporosity (Vmeso 0.75 cm3/g) and a high external surface area (280 m2/g). The concentration of accessible acid sites was found to be responsible for high catalytic performance of the tested zeolitic catalysts.
Synthesis of the First Representatives of new 3,3a‐Dihydro‐1H‐Imidazo[4′,5′:4,5]Imidazo[2,1‐b]thia(selena)zole Heterocyclic Systems with Fungicidal Activity
Authors: Galochkin Anton A. , Astakhova Maria K. , Alekseenko Anna L. , Baranov Vladimir V. , Strelenko Yurii A. , Popkov Sergey V. , Kravchenko Angelina N.
Published: April 2024

The first representatives of new fused tricyclic heterosystems, namely 3,3a‐dihydro‐1H‐imidazo[4′,5′:4,5]imidazo[2,1‐b]thiazoles and 3,3a‐dihydro‐1H‐imidazo[4′,5′:4,5]imidazo[2,1‐b][1,3]selenazoles have been synthesized through the regioselective reaction of diethyl acetylenedicarboxylate with semithioglycolurils, thioglycolurils or selenoglycolurils. Study of antifungal properties of the obtained compounds against Venturia inaequalis (V. i.), Rhizoctonia solani (R. s.), Fusarium oxysporum, Fusarium moniliforme, Bipolaris sorokiniana (B. s.) and Sclerotinia sclerotiorum phytopathogenic fungi has been performed. Tested compounds possessed good inhibition activity against R. s., B. s. with 45–94 % by mycelium growth inhibition test method, which were more active than the well–known azole fungicide triadimefon as positive control. The best active thiazole derivative was established to be effective against R. s. (94 %), B.s. (65 %) and V. i. (60 %). Two selenazole derivatives showed good activity with 69 % inhibition against R. s.
Construction of Cu Single‐Atom Catalysts by Taking Spatial‐Confinement and Chemical‐Anchoring Effect of Hyperbranched Phthalocyanine Copper for Efficient Oxygen Reduction Reaction
Authors: Chen Wenting , Li Shaoyi , Lu Xue , Yang Jian , Cao Shaobo , Da Kang , Fan Ximei
Published: April 2024

Atomically dispersed nonprecious metal‐based catalysts have been considered as the most promising alternatives to Pt‐based catalysts since their excellent catalytic activities and almost 100 % atom utilization in oxygen reduction reaction. However, the agglomeration of metal atoms is unavoidable during pyrolysis process, thus leads to the decrease of electrocatalytic performance. Herein, hyperbranched phthalocyanine copper (HCuPc) wrapping nano‐silica is synthesized via in situ polymerization and served as precursor for preparing atomically dispersed Cu−N−C electrocatalysts. Owing to the confinement effect of chemical‐anchoring and spatial‐hindrance, the migration and agglomeration of Cu atoms are restricted in carbonization process. The aberration‐corrected high‐angle annular dark‐field scanning transmission electron microscopy and X‐ray photoelectron spectroscopy (XPS) are performed to confirm the atomically dispersed of as‐synthesized catalyst, which is labelled as HCu−N−C/SiO2. In addition, the HCu−N−C/SiO2 possess superior ORR electrocatalytic activities with a half‐wave potential of 0.874 V vs RHE and a limiting current density of 5.7 mA cm−2. The zinc‐air batteries assembled with HCu−N−C/SiO2 catalyst exhibit a high specific capacity of 789 mAh g−1 as well as a maximum discharge power density of 176 mW cm−2. This work proves that hyperbranched phthalocyanine structure could be a useful confined framework to the fabrication of singles‐atom catalysts.
Engineering of Cerium Modified TiNb2O7 Nanoparticles For Low‐Temperature Lithium‐Ion Battery
Authors: Yu Gengchen , Huang Jian , Bai Xue , Li Tao , Song Shuxin , Zhou Yuting , Wu Nannan , Yao Shuyu , Lu Xiao , Wu Weikang
Published: April 2024

Although TiNb2O7 (TNO) with comparable operating potential and ideal theoretical capacity is considered to be the most ideal replacement for negative Li4Ti5O12 (LTO), the low ionic and electronic conductivity still limit its practical application as satisfactory anode for lithium‐ion batteries (LIBs) with high‐power density. Herein, TNO nanoparticles modified by Cerium (Ce) with outstanding electrochemical performance are synthesized. The successful introduction of Ce3+ in the lattice leads to increased interplanar spacing, refined grain size, more oxygen vacancy, and a smaller lithium diffusion barrier, which are conducive to improve conductivity of both Li+ and electrons. As a result, the modified TNO reaches high reversible capacity of 256.0 mA h g−1 at 100 mA g−1 after 100 cycles, and 183.0 mA h g−1 even under 3200 mA g−1. In particular, when the temperature drops to −20 °C, the cell undergoing 1500 cycles at a high current density of 500 mA g−1 can still reach 89.7 mA h g−1, corresponding to a capacity decay rate per cycle of only 0.033%. This work provides a new way to improve the electrochemical properties of alternative anodes for LIBs at extreme temperature.
Nonlinear Optical Properties of 2D Materials and their Applications
Authors: Xie Zhixiang , Zhao Tianxiang , Yu Xuechao , Wang Junjia
Published: April 2024

2D materials are a subject of intense research in recent years owing to their exclusive photoelectric properties. With giant nonlinear susceptibility and perfect phase matching, 2D materials have marvelous nonlinear light‐matter interactions. The nonlinear optical properties of 2D materials are of great significance to the design and analysis of applied materials and functional devices. Here, the fundamental of nonlinear optics (NLO) for 2D materials is introduced, and the methods for characterizing and measuring second‐order and third‐order nonlinear susceptibility of 2D materials are reviewed. Furthermore, the theoretical and experimental values of second‐order susceptibility χ(2) and third‐order susceptibility χ(3) are tabulated. Several applications and possible future research directions of second‐harmonic generation (SHG) and third‐harmonic generation (THG) for 2D materials are presented.