bluuebunny/crossref_metadata_2025_split huggingface dataset:
Unraveling the structure–property relationship of novel thiophene and furan‐fused cyclopentadienyl chromophores for nonlinear optical applications
Authors: Sun Hejing 
Published: July 2024

AbstractDevelopment of organic nonlinear optical materials has become progressively more important due to their emerging applications in new‐generation photonic devices. A novel series of chromophores based on innovative thiophene and furan‐fused cyclopentadienyl bridge with various powerful donor and acceptor moieties were designed and theoretically investigated for applications in nonlinear optics. To unravel the structure–property relationship between this new push‐pull conjugated systems and their nonlinear optical property, multiple methods, including density of states analysis, coupled perturbed Kohn–Sham (CPKS) method, sum‐over‐states (SOS) model, the two‐level model (TSM), hyperpolarizability density analysis, and the (hyper)polarizability contribution decomposition, were performed to comprehensively investigated the nonlinear optical and electronic properties of this new π‐system. Due to excellent charge transfer ability of new bridge and distinctive structure of donor and acceptor, the designed chromophores exhibit deep HOMO levels, low excitation energy, high dipole moment difference and large hyperpolarizability, indicating the appealing air‐stable property and remarkable electrooptic performance of them. Importantly, THQ‐CS‐A3 and PA‐CS‐A3 shows outstanding NLO response properties with βtot value of 6953.9 × 10−30 and 5066.0 × 10−30 esu in AN, respectively. The influence of the push‐pull strength, the heterocycle and the π‐conjugation of new bridge on the nonlinear optical properties of this novel powerful systems are clarified. This new series of chromophores exhibit remarkable electro‐optical Pockels and optical rectification effect. More interestingly, PA‐CS‐A3 and THQ‐CS‐A2 also show appealing SHG effect. This study will help people understand the nature of nonlinear optical properties of innovative heteroarene‐fused based cyclopentadienyl chromophores and offer guidance for the rational design of chromophores with outstanding electrooptic (EO) performance in the future.
Synthesis and Preclinical Evaluation of [18F]AlF‐NOTA‐Asp2‐PEG2‐Folate as a Novel Folate‐Receptor‐Targeted Tracer for PET Imaging
Authors: Liang Haoran , Chen Zihao , Mo Chunwei , Tang Ganghua 
Published: July 2024

ABSTRACTRecently, the folate receptor (FR) has become an exciting target for the diagnosis of FR‐positive malignancies. Nevertheless, suboptimal in vivo pharmacokinetic properties, particularly high uptake in the renal and hepatobiliary systems, are important limiting factors for the clinical translation of most FR‐based radiotracers. In this study, we developed a novel 18F‐labeled FR‐targeted positron emission tomography (PET) tracer [18F]AlF‐NOTA‐Asp2‐PEG2‐Folate modified with a hydrophilic linker (−Asp2‐PEG2) to optimize its pharmacokinetic properties and conducted a comprehensive preclinical assessment. The [18F]AlF‐NOTA‐Asp2‐PEG2‐Folate was manually synthesized within 30 min with a non‐decay‐corrected radiochemical yield of 16.3 ± 2.0% (n = 5). Among KB cells, [18F]AlF‐NOTA‐Asp2‐PEG2‐Folate exhibited high specificity and affinity for FR. PET/CT imaging and biodistribution experiments in KB tumor‐bearing mice showed decent tumor uptake (1.7 ± 0.3% ID/g) and significantly decreased uptake in kidneys and liver (22.2 ± 2.1 and 0.3 ± 0.1% ID/g at 60 min p.i., respectively) of [18F]AlF‐NOTA‐Asp2‐PEG2‐Folate, compared to the known tracer [18F]AlF‐NOTA‐Folate (78.6 ± 5.1 and 5.3 ± 0.5 % ID/g at 90 min p.i., respectively). The favorable properties of [18F]AlF‐NOTA‐Asp2‐PEG2‐Folate, including its efficient synthesis, decent tumor uptake, relatively low renal uptake, and rapid clearance from most normal organs, portray it as a promising PET tracer for FR‐positive tumors.
Tracheal Anastomosis Leaks Across Suture Techniques and Tensions: A Biomechanical Ex Vivo Study
Authors: Hu Alex , Awad Nour , Lee Joonsue , Patel Rahul , Cohen Ohad , Bensoussan Yael , Oren Liran , Friedman Aaron D. , Dion Gregory R. 
Published: July 2024

BackgroundAnastomotic leak after tracheal resection may occur while coughing in the early postoperative period. We investigated the varying effects of suturing technique, stretch, and tension on anastomotic leaks during simulated coughs.MethodsEnd‐to‐end anastomoses were performed using continuous or interrupted sutures on excised porcine larynges. Tracheas were secured to a pressurized system simulating cough forces, submerged in a water bath, and stretched to 1, 2, and 3 cm above baseline. Peak pressure, incomplete cough generation, and observed leakages were recorded. Parameters were analyzed using Analysis of Variance (ANOVA), multiple linear regression, and logistic regression modeling.ResultsPeak tension (B = −0.660, p < 0.001) and stretch lengths (B = −0.329, p = 0.006) were associated with variance in peak pressure (R2 = 0.77, F(3,294) = 8.182, p < 0.001). Incomplete coughs increased with higher peak tension (odds ratio [OR] = 15.627, p < 0.001) and stretching to 3 cm above baseline (OR = 4.335, p < 0.007). Similarly, leak occurrences, primarily from the posterior tracheal wall, increased with higher peak tension (OR = 1.787, p < 0.001) and stretching to 3 cm (OR = 2.613, p = 0.017). No significance was identified with suturing technique.ConclusionInterrupted and continuous suture techniques do not differ in anastomotic strength during simulated coughs. Increased peak tracheal tension is associated with a weaker anastomosis, and tracheal stretch to 3 cm was associated with a weaker anastomosis. Our study supports the commonly held clinical belief that, to create a stronger anastomosis, tension should be minimized, and particular attention should be placed at the posterior tracheal wall during closure.Level of EvidenceNA, Benchtop study Laryngoscope, 134:4998–5005, 2024
Microplastics affect ecosystem multifunctionality: Increasing evidence from soil enzyme activities
Authors: Wang Fayuan , Pei Lei , Zhang Shuwu , Sun Jiao , Han Lanfang 
Published: July 2024

AbstractMicroplastics (MPs) as emerging contaminants have a global occurrence, including both terrestrial and marine ecosystems. Soil enzymes contribute to maintaining ecosystem multifunctionality, for example, nutrient cycling, organic material decomposition, and carbon and climate regulation. Our present review highlights the impacts of MPs on soil enzyme activities, influencing factors, and the underlying mechanisms. Increasing findings confirm that MPs can change the activities of a range of soil enzymes involved in the biogeochemical cycling of C and N. However, current results are highly controversial. The effects of MPs highly vary from significant to nonsignificant and are dependent on polymer type, biodegradability, dosage, size, shape, and aging degree of MPs, and exposure conditions. Compared to traditional MPs, biodegradable MPs generally show more pronounced effects. MPs can change soil enzyme activities via different pathways. On one hand, MPs can directly change soil enzyme structure, leading to alterations in enzyme activity. On the other hand, MPs can create unique habitats, provide carbon sources for specific functional microbes producing enzymes, and release plastic additives and pollutants disturbing the production of these enzymes. Furthermore, MPs can alter soil physicochemical and biological properties, the availability of substrates, plants and soil fauna, regulating soil enzymes and their functions. In conclusion, MPs can regulate soil enzyme activities and pose a profound impact on ecosystem multifunctionality.
Polyurethane‐Type Poly[3]rotaxanes Synthesized from Cyclodextrin‐Based [3]Rotaxane Diol and Diisocyanates
Authors: Akae Yosuke , Theato Patrick 
Published: July 2024

AbstractSynthesis of polyurethane‐type poly[3]rotaxanes is achieved by polyaddition between a cyclodextrin (CD)‐based [3]rotaxane diol and various diisocyanate species, which provide a more defined structure compared to conventional polyrotaxane syntheses. In this study, hydroxyl groups on CDs of [3]rotaxane diol are initially acetylated, and deprotected after the polyaddition to introduce polyurethane backbone structure into polyrotaxane framework. Despite a relatively complicated chemical structure, [3]rotaxane diol monomer is successfully synthesized in a high yield (overall 67%) without any taxing purification process, which is beneficial for practical applications. The polymerization itself proceeds well under a standard polyaddition reaction condition to afford corresponding polyurethanes around 80% yield with Mn > 30 kDa. The poly[3]rotaxanes show different aggregation behavior or optical properties, whether or not acetyl groups are present, and are analyzed by XRD, SEM, and fluorescence measurements.
A‐prori layer height determination for wire arc additive manufacturing based on weld geometry
Authors: Mäde K. , Kellerwessel P. J. , Sharma R. , Reisgen U. 
Published: July 2024

AbstractThe application of wire arc additive manufacturing (WAAM) for the production of large size components is currently limited, due to strong distortion and unprecise filling behavior. The resulting geometric and metallurgical irregularities pose a challenge to the process. The current approach of a layered structure cannot be adopted without adjustments when using wire arc additive manufacturing. Reasons include incompleteness, material accumulation and deformation. The combination of experimental weld geometry‐determination and its numerical estimation is presented here as solution to this challenge. The procedure is based on the measurement of a weld bead cross‐section‐area. By convolution of a path matrix with a weld‐geometry‐function, the planned path is filled with the seam geometry. Subsequent summation of multiple matrices results in a height profile showing discontinuities and accumulations. Further validation tests show a good agreement between the method and experimentally determined problem areas. The presented optimisation procedure can be extended with material parameters. A local compensation for deformation can be achieved.
Glucose‐6‐phosphate dehydrogenase deficiency as a cause for nonimmune hydrops fetalis and severe fetal anemia: A systematic review
Authors: Iyer Neel S. , Mossayebi Matthew H. , Gao Tracy J. , Haizler‐Cohen Lylach , Di Mascio Daniele , McLaren Rodney A. , Al‐Kouatly Huda B. 
Published: July 2024

AbstractBackgroundGlucose‐6‐phosphate dehydrogenase (G6PD) deficiency is an X‐linked recessive disorder that predisposes individuals to hemolysis due to an inborn error of metabolism. We performed a systematic literature review to evaluate G6PD deficiency as a possible etiology of nonimmune hydrops fetalis (NIHF) and severe fetal anemia.MethodsPubMed, OVID Medline, Scopus, and clinicaltrials.gov were queried from inception until 31 April 2023 for all published cases of NIHF and severe fetal anemia caused by G6PD deficiency. Keywords included “fetal edema,” “hydrops fetalis,” “glucose 6 phosphate dehydrogenase deficiency,” and “fetal anemia.” Cases with workup presuming G6PD deficiency as an etiology for NIHF and severe fetal anemia were included. PRISMA guidelines were followed.ResultsFive cases of G6PD‐related NIHF and one case of severe fetal anemia were identified. Four fetuses (4/6, 66.7%) were male and two fetuses (2/6, 33.3%) were female. Mean gestational age at diagnosis of NIHF/anemia and delivery was 32.2 ± 4.9 and 35.7 ± 2.4 weeks, respectively. Four cases (66.7%) required a cordocentesis for fetal transfusion, and two cases (33.3%) received blood transfusions immediately following delivery. Among the four multigravida cases, two (50%) noted previous pregnancies complicated by neonatal anemia. When reported, the maternal cases included two G6PD deficiency carrier patients and two G6PD‐deficient patients. Exposures to substances known to cause G6PD deficiency‐related hemolysis occurred in 3/6 (50%) cases.ConclusionSix cases of NIHF/severe fetal anemia were associated with G6PD deficiency. While G6PD deficiency is an X‐linked recessive condition, female fetuses can be affected. Fetal G6PD deficiency testing can be considered if parental history indicates, particularly if the standard workup for NIHF is negative.
A Generalized Lightweight Intrusion Detection Model With Unified Feature Selection for Internet of Things Networks
Authors: Nath N Renya , Nath Hiran V. 
Published: July 2024

ABSTRACTThe applicability of the Internet of Things (IoT) cutting across different domains has resulted in newer “things” acquiring IP connectivity. These things, technically known as IoT devices, are vulnerable to diverse security threats. Consequently, there has been an exponential increase in IoT malware over the past 5 years, and securing IoT devices from such attacks is a pressing concern in the current era. However, the traditional peripheral security measures do not comply with the lightweight security requirements of the IoT ecosystem. Considering this, we propose a lightweight intrusion detection model for IoT networks (LIDM‐IoT) that demonstrates similar efficiency in exposing malicious activities compared with the existing computationally expensive methods. The crux of the proposed model is that it provides efficient attack detection with lower computational requirements in IoT networks. LIDM‐IoT achieves the feat through a novel unified feature selection strategy that unifies filter‐based and embedded feature selection methods. The proposed feature selection strategy reduces the feature space by 94%. Also, we use only the records of a single attack type to build the model using the XGBoost algorithm. We have tested LIDM‐IoT with unseen attack types to ensure its generalized behavior. The results indicate that the proposed model exhibits efficient attack detection, with a reduced feature set, in IoT networks compared with the state‐of‐the‐art models.
Evaluating the Hydrogen Evolution Reaction Activity of Colloidally Prepared PtSe2 and PtTe2 Catalysts in an Alkaline Medium
Authors: Mxakaza Lineo F. , Mashindi Victor , Linganiso Cebisa E. , Moloto Nosipho , Tetana Zikhona N. 
Published: July 2024

AbstractThe hydrogen evolution reaction (HER) in alkaline electrolytes using transition metal dichalcogenides is a research area that is not tapped into. Alkaline HER (
) is harder to achieve relative to acidic HER (
), this is attributed to the additional water dissociation step that occurs in basic HER to generate H+ ions. In fact, for most catalysts, their HER activity decreases tremendously when the electrolyte is changed from acidic to basic conditions. Platinum dichalcogenides, PtX2 (X=S, Se, Te), are an interesting member of transition metal dichalcogenides (TMDs) as these show an immense hybridization of the Pt d orbitals and chalcogen p orbitals because of closely correlated orbital energies. The trend in electronic properties of these materials changes drastically as the chalcogen is changed, with PtS2 reported to exhibit semi‐conductor properties, PtSe2 is semi‐metallic or semi‐conductive, depending on the number of layers, while PtTe2 is metallic. The effect of varying the chalcogen atom on the HER activity of Pt dichalcogenides will be studied. Pt dichalcogenides have previously been prepared by direct high‐temperature chalcogen deposition of Pt substrate and evaluated as electrocatalysts for HER in H2SO4. The previously employed synthesis procedures for PtX2 limit these compounds′ mass production and post‐synthesis treatment. In this study, we demonstrated, for the first time the preparation of PtSe2 and PtTe2 by colloidal synthesis. Colloidal synthesis offers the possibility of large‐scale synthesis of materials and affords the employment of the colloids at various concentrations in ink formulation. The electrochemical HER results acquired in 1 M KOH indicate that PtTe2 has a superior HER catalytic activity to PtSe2. A potential of 108 mV for PtTe2 and 161 mV for PtSe2 is required to produce a current density of −10 mA cm−2 from these catalysts. PtTe2 has a low Tafel slope of 79 mVdec−1, indicating faster HER kinetics on PtTe2. Nonetheless, the stability of these catalysts in an alkaline medium needs to be improved to render them excellent HER electrocatalysts.
Preparation of surfactant‐assisted polycaprolactone/κ‐carrageenan nanofibres
Authors: Kumari Vandana , Roy Sukumar , Ali Wazed , Mukhopadhyay Samrat , Gupta Bhuvanesh 
Published: July 2024

AbstractThe objective of this work was to fabricate nanofibres composed of polycaprolactone (PCL) and κ‐carrageenan (kC) by employing an anionic surfactant, sodium bis(2‐ethylhexyl) sulfosuccinate (AOT). This study examined the role of the surfactant in PCL/kC/AOT (hybrid) nanofibre preparation using SEM, AFM, Fourier transform infrared spectroscopy, XRD and DSC. The wettability and water uptake percentage of the nanofibres were investigated. An antimicrobial study was conducted against bacterial strains using a colony‐counting assay, and changes in bacterial morphology were monitored using TEM. The results demonstrated that the hybrid nanofibres had a uniform and smooth structure, which might be attributed to the improved compatibility between polymers in the presence of the surfactant. The incorporation of AOT in the matrix resulted in a reduction in the mean fibre diameter and surface roughness. The hybrid nanofibres increased water absorbency is evidence of their high hydrophilicity, which can be explained by the simultaneous impact of kC and AOT. The hybrid nanofibres exhibited effective activity against Staphylococcus aureus and Escherichia coli. © 2024 Society of Chemical Industry.
Efficacy of Web‐Based Interventions on Depression and Anxiety in Cancer Caregivers: A Systematic Review and Meta‐Analysis
Authors: Kim Myoungsuk , Tan Kelly R. , Coombs Lorinda A. 
Published: July 2024

ABSTRACTObjectiveThis study aimed to evaluate the effectiveness of web‐based interventions in depression and anxiety among informal caregivers of patients with cancer.MethodsDatabases such as PubMed, Cochrane, Web of Science, Embase, CINAHL, and PsycINFO were systematically searched from inception to April 15, 2024. Eligible studies encompassed randomized controlled trials (RCTs) focusing on web‐based interventions tailored to informal caregivers of patients with cancer. The effect size was calculated as the standardized mean difference (SMD) with a 95% confidence interval (CI) utilizing a random effects model. The risk of bias was assessed independently utilizing Cochrane's Risk of Bias Tool (version 2.0) for RCTs.ResultsA total of 12 RCTs were incorporated into this meta‐analysis. Web‐based interventions demonstrated a significant effect in ameliorating depression among informal caregivers of patients with cancer compared to the control group (SMD = −0.21, 95% CI = −0.36 to −0.05, p < 0.01, I2 = 15%). Additionally, a significant effect was also observed in alleviating anxiety (SMD = −0.20, 95% CI = −0.36 to −0.05, p = 0.77, I2 = 0%).ConclusionsWeb‐based interventions might be effective in reducing depression and anxiety among informal caregivers of patients with cancer. Nevertheless, several studies with an overall high risk of bias were included. As a result of the limited number and heterogeneity of the studies included in the subgroup analysis, deriving definitive conclusions on the most effective intervention components was challenging. Therefore, further studies incorporating high‐quality research are warranted.
Differences in carbonyl groups and boron acceptors in MR‐TADF and full‐color emission merging strategies: A theoretical study
Authors: Huang Shengyao , Zhang Kunsheng , Tang Limei , Chen Ling , Luo Yujiao , Li Yuman , Shen Wei 
Published: July 2024

AbstractMulti‐resonant thermally activated delayed fluorescent (MR‐TADF) materials, which combine large oscillator strengths, small singlet‐triplet energy gaps, high photoluminescence quantum yields, and color purity, have attracted great interest in both experimental and theoretical research in recent years. However, the differences between two classes of MR‐TADF, utilizing carbonyl groups and boron atoms as acceptors respectively, have not been clearly delineated, and the implementation of strategies combining both is extremely limited. This limitation hampers the diversity in composition and structure of MR‐TADF. In this study, we employed boron as the central acceptor and carbonyl groups as peripheral acceptors, designing and investigating 7 merged systems of MR‐TADF molecules. Calculations revealed that, in contrast to the strong acceptor characteristics of boron atoms, carbonyl groups do not exhibit absolute acceptor features, and their resonance effects depend on the surrounding environment. This unique resonance effect induces LRCT features to varying degrees, enabling the emission coverage of these molecules across almost the entire visible spectrum (theoretical emission wavelengths covering 452–751 nm). We gained an understanding of the differences between boron acceptors and carbonyl groups, achieving full‐color emission by adjusting only the MR cores. This provides insights into the rational design of complex‐component full‐color MR‐TADF emitters.
Hydrogenation of hexene catalyzed by a ruthenium (II) complex with N‐heterocyclic carbene ligands
Authors: Achour Sofiene , Hosni Zied , Tangour Bahoueddine 
Published: July 2024

AbstractIn this study, we investigated the mechanism of the inactivated hexene hydrogenation reaction catalyzed by a ruthenium (II) complex containing “N‐heterocyclic carbene” (NHC) ligands, specifically SIMes and CBA, using DFT calculations. Our focus was on RuH(OSO2CF3)(CO)(SIMes)(CBA), which exhibits excellent catalytic behavior. We tested the B3LYP‐D3, cam‐B3LYP, and TPSSh functionals. The hydrogenation reaction is initiated by the release of SIMes rather than CBA due to the lower associated dissociation energy. Our findings indicate a reaction mechanism consisting of two consecutive steps, each involving one hydrogen atom migration. The first step, considered as the kinetically limiting transition state, exhibits a Gibbs free activation barrier of 12.9 kcal mol−1. This step involves two asynchronous processes. The first one describes the migration of the ruthenium hydride to the internal carbon of the olefine function, transitioning from π to σ coordination mode, which promotes the formation of a bond between ruthenium and the terminal olefinic carbon. The second process involves the oxidation of ruthenium from Ru(II) to Ru(IV). This oxidation is crucial as it enables the decomposition of the H2 molecule into two hydrogen atoms bonded to the ruthenium atom. The geometrical structures of the Hidden Reaction Intermediate Ru(II) complex and the quasi‐transition state of the second process have been determined by means of the RIRC technique. The second step entails the migration of one of the newly formed hydrides of the Ru(IV) complex to the terminal olefinic carbon, resulting in the release of hexane with a weak activation Gibbs free energy of .8 kcal mol−1. Lastly, we explored the use of dichloromethane as a solvent, considering the PCM model. The presence of the solvent significantly decreases the energy dissociation of SIMes from 17.9 to 9.0 kcal mol−1, providing notable benefits.