bluuebunny/crossref_metadata_2025_split huggingface dataset:
Assessment of Charge Transfer Energies of Noncovalently Bounded Ar‐TCNE Complexes Using Range‐Separated Density Functionals and Double‐hybrid Density Functionals
Authors: Sharma Rohan , Kashyap Chayanika , Kalita Trishna , Sharma Pankaz K. 
Published: November 2024

AbstractCharge Transfer (CT) molecular complexes have recently received much attention in a broad variety of fields. The time‐dependent density functional theory (TDDFT), which is essential for studying CT complexes, is a well‐established tool to study the excited states of relatively large molecular systems. However, when dealing with donor−acceptor molecules with CT characteristics, TDDFT calculations based on standard functionals can severely underestimate the excitation energies. The TDDFT methodology, combined with range‐separated DFT and range‐separated double‐hybrid DFT functionals, had previously been used by different research groups to reliably predict the excitation energies of different charge transfer molecular complexes. We follow the same path to calculate the excited state charge transfer energy of some selected molecular complexes, such as, Ar‐TCNE (TCNE=tetracyanoethylene; Ar= benzene, naphthalene, anthracene, etc.). The interactions between the donor‐acceptor moieties of these molecular complexes are also studied and the relationship between the interaction and the charge transfer energies are shown here.
Unexpected Formation of a Chiral spiro‐system in the Reaction of the Dilithium Derivative of Hexafluorocumyl Alcohol with N‐(t–butylsulfenyl)phthalimide
Authors: Zając Adrian , Żurawiński Remigiusz , Sieroń Lesław , Drabowicz Józef 
Published: November 2024

AbstractAn unexpected course of the reaction of hexafluorocumyl alcohol dilithium derivative 2 with N‐(t‐butylsulfenyl)phthalimide (3) has been presented. The process proceeded under mild conditions and resulted in previously undescribed chiral spiro‐system‐ 3′,3′‐bis(trifluoromethyl)‐3H,3′H‐1,1′‐spirobis(isobenzofuran)‐3‐one (5) as the only product. A detailed spectral analysis of the product has been provided, and mechanistic aspects have been investigated. Attempts to separate the enantiomers of compound 5 using a semipreparative HPLC method with a chiral stationary phase column have been described. The repeatability of the reaction using analogs of alcohol 4 has also been tested. DFT calculations of absolute configuration assignment have been performed successfully.
Eating Disorder Treatments Are Less Effective for Autistic Populations: Proposing Steps Toward Improving Outcomes
Authors: Black Melissa H. , Bölte Sven 
Published: November 2024

ABSTRACTThe recent mixed‐methods review by Nimbley et al. (2024) raises important and concerning, yet not unexpected, insights into the usefulness of eating disorder (ED) treatment for autistic populations. In their review, Nimbley et al. find that ED treatments may be less effective for autistic groups, proposing a need for a greater understanding of ED in autistic populations, and more autism‐informed measures and interventions for EDs. We take the opportunity in this commentary to further expand on the next steps that must be taken to inform future ED interventions for autistic populations. We reflect on similar observations of the impact of co‐occurrence on intervention efficacy in autism, draw on contemporary movements in relation to interventions in the context of autism, and align with the conclusions of Nimbley et al., who propose that future ED interventions may need to be tailored to autistic populations. We present participatory and co‐creation research approaches as a means to achieve this.
Heart failure after left atrial appendage occlusion: Insights from the LAAOS III randomized trial
Authors: Krisai Philipp , Belley‐Cote Emilie P. , McIntyre William F. , Wong Jorge , Tsiplova Kate , Brady Katheryn , Joseph Philip , Johansson Isabelle , Johnson Linda , Xing Lucas Yixi , Colli Andrea , McGuinness Shay , Punjabi Prakash , Reents Wilko , Rega Filip , Budera Petr , Royse Alistair G. , Paparella Domenico , Connolly Stuart , Whitlock Richard P. , Healey Jeff S. ,   on behalf ofthe LAAOS III Investigators
Published: November 2024

AimsThe left atrial appendage (LAA) produces natriuretic peptides and its removal or occlusion might increase the risk of heart failure (HF). We aimed to investigate the incidence of HF after LAA occlusion or removal (LAAO) in the Left Atrial Appendage Occlusion Study (LAAOS III).Methods and resultsPatients (n = 4811) with atrial fibrillation (AF) and a CHA2DS2‐VASc score ≥2, who were having cardiac surgery for another indication, were randomized to undergo surgical LAAO or not. We compared the composite outcome of HF‐related hospitalizations and HF death between the two groups. HF assessment required clinical and radiographic evidence of HF. Analyses included a landmark analysis before and after 30 days and subgroups. Mean age was 71.2 years, 67.5% were male and 57.0% had prior HF. Over a mean follow‐up of 3.8 years, 396 (8.3%) patients met the composite HF outcome: 209 (8.8%) with LAAO (n = 2379) and 187 (7.8%) without LAAO (n = 2391) (hazard ratio [HR] 1.12, 95% confidence interval [CI] 0.92–1.37, p = 0.25). There was no difference between the two groups in the first 30 days (1.6% vs. 1.1%; p = 0.12) and thereafter (7.6% vs. 7.1%; p = 0.57). Subgroups based on age, sex, body mass index, AF type, prior HF, cardiac rhythm or left ventricular ejection fraction showed consistent results. There was no difference in HF outcomes with LAAO between the cut‐and‐sew (HR 0.93, 95% CI 0.70–1.23, p = 0.62) versus other closure methods (HR 1.05, 95% CI 0.77–1.41, p = 0.77).ConclusionsLeft atrial appendage occlusion or removal at the time of cardiac surgery does not appear to alter the risk of HF‐related hospitalization or death.Clinical Trial Registration:
ClinicalTrials.gov NCT01561651.
A Flexible Metal‐Organic Framework for the Removal of Propyne from Propylene
Authors: Tan Jian , Wang Yi , Ren Yongheng , Li Jinping , Chen Yang , Li Libo 
Published: November 2024

AbstractEfficient removal of propyne impurities from propylene is essential for producing high‐purity propylene. In this study, we utilize the flexible metal‐organic frameworks (MOFs) material, MOF‐508, for C3H4/C3H6 separation. Propyne (C3H4) induces a “Gate‐opening” effect in MOF‐508, transitioning it from a narrow‐pore phase to a large‐pore phase at low pressure. In contrast, propylene (C3H6) only triggers this effect at a higher pressure of 0.55 bar. Notably, at 298 K and 0.5 bar, MOF‐508 adsorbs 71.9 cm3/g of C3H4, compared to just 7.9 cm3/g of C3H6. This selective adsorption significantly enhances C3H4/C3H6 separation (50/50, v/v), as further demonstrated by dynamic breakthrough experiments.
Effective Dopants Pb and Pb‐SiW12 to Enhance Sb2S3‐Based Photodetector Performance
Authors: He Yi , Hao Yijia , Ji Tuo , Luo Fang , Chen Weilin 
Published: November 2024

AbstractSb2S3 has excellent photovoltaic properties, but the performance of its photovoltaic devices still needs to be improved. The main issues hindering its photovoltaic performance are the poor carrier transport ability and the significant charge recombination. Doping strategies play a key role in addressing these issues. This study investigates the effect of Pb(CH3COO)2 (Pb) and [Pb(DMF)7]2[SiW12O40] 2DMF (Pb‐SiW12) doping on the photovoltaic properties of Sb2S3 thin films. It is found that the intensity of diffraction peaks on the (130) crystal plane of Pb‐doped Sb2S3 and the (221) crystal plane of Pb‐SiW12@Sb2S3 is increased, which enhances the crystallinity of the films. Meanwhile, Pb and Pb‐SiW12 doping narrow the bandgap (1.69 eV) of Sb2S3 to 1.65 eV and 1.62 eV. Electrochemical tests show that the carrier concentration and carrier lifetime are increased. The Pb‐doped Sb2S3 photodetector photocurrent of 14 μA, 7 times higher than the 2 μA pristine Sb2S3 photodetector. It exhibits a responsivity of 13.9 mA/W and detectivity of 1.2×1011 Jones. The Pb‐SiW12@Sb2S3 photodetector photocurrent is 11 μA. Pb‐SiW12 can immobilize Pb while reducing the amount of Pb. The methodology in this work provides a way to improve the performance of Sb2S3 thin‐film photodetectors.
Coach–athlete relationships, self‐confidence, and psychological wellbeing: The role of perceived and received coach support
Authors: Coussens Adam H. , Stone Max J. , Donachie Tracy C. 
Published: November 2024

AbstractCoaches are recognized as key support providers, although there is limited understanding of how coach support relates to athletes' self‐confidence and psychological wellbeing. This study examined relationships among perceived coach support, received coach support, coach–athlete relationship, self‐confidence, and psychological wellbeing. A further aim was to identify mechanisms through which coach–athlete relationship influences self‐confidence and psychological wellbeing. A total of 537 athletes (Mage = 21.83 and SD = 3.67) from a range of sports completed measures of perceived coach support, received coach support, coach–athlete relationship, self‐confidence, and psychological wellbeing. Mediation analysis revealed a significant direct effect of coach–athlete relationship on perceived coach support (b = 1.44 and p = 0.04) and received coach support on psychological wellbeing (b = 1.94 and p = <0.05). Coach–athlete relationship was associated with a significant indirect effect on psychological wellbeing via received coach support (ab = 0.82 and 95% CI [0.40 and 1.26*]) but not perceived coach support. In contrast, coach–athlete relationship was associated with a significant indirect effect on self‐confidence via perceived coach support (ab = 0.16 and 95% CI [0.10 and 0.22*]) but not received coach support. These findings demonstrate the significant role perceived coach support and received coach support plays in potentially explaining the relationship between the coach–athlete relationship with self‐confidence and psychological wellbeing. Additionally, the results highlight that different forms of social support uniquely mediate the relationship among the coach–athlete relationship, confidence, and wellbeing. These results have implications for coaching practices, as coaches can use their relationships with athletes to provide optimal support and thereby enhance the athletes' self‐confidence and wellbeing.
Transcriptomic and epigenomic signatures distinguish high‐ and low‐risk endotypes for liver tumor development
Authors: Grimm Sandra L. , Talley Tia , Jangid Rahul K. , Koirala Amrit , Castillo Micah B. , Gunaratne Preethi H. , Coarfa Cristian , Walker Cheryl L. 
Published: November 2024

AbstractThe epigenome is a target for environmental exposures and a potential determinant of inter‐individual differences in response. In genetically identical C57Bl/6 mice exposed from gestation to weaning to the endocrine‐disrupting chemical (EDC) tributyltin (TBT), hepatic tumor development later in life varied across multiple cohorts over time and depending on sex and diet. In one cohort where approximately half of TBT‐exposed male mice developed liver tumors at 10 months (Katz et al. Hepatic tumor formation in adult mice developmentally exposed to organotin, Environmental Health Perspectives, 128 (1), 17010, 2020), transcriptomic (RNA‐seq) and epigenomic (ChIP‐seq) profiling was performed on blood and liver tissue from mice that developed tumors (i.e., “high‐risk”) and equivalently exposed mice did not (i.e., “low‐risk”). Blood transcriptomic signatures separated TBT‐exposed from vehicle controls but did not discriminate between animals that developed tumors versus those that did not. However, uninvolved liver tissue of mice with tumors exhibited transcriptomic and epigenomic signatures distinct from liver tissue of mice without tumors and had many features in common with tumors. These high‐risk transcriptomic and epigenomic features were also found in 10/26 TBT‐exposed mice at 5 months, indicating that this risk signature preceded tumor development. Thus, while early life exposure to TBT exhibits variable penetrance for hepatic tumor development, indicating TBT exposure is not sufficient for liver tumorigenesis, increased risk for hepatic tumor development is linked to epigenomic and transcriptomic reprogramming of the liver induced by this EDC.
Comparison of serum zinc levels between patients with sinonasal neutrophilic and eosinophilic inflammatory polyposis and healthy individuals
Authors: Ghazizadeh Matin , Roshanaie Elahe , Barati Behrouz 
Published: November 2024

AbstractObjectivesSome changes in nasal mucus and paranasal sinuses may occur due to zinc deficiency, which can cause chronic rhinosinusitis with nasal polyps (CRSwNP). The current study was designed to compare the serum zinc concentration between patients with chronic rhinosinusitis complicated with eosinophilic or neutrophilic nasal polyps and a control group.MethodsA total of 105 patients participated in the study. Patients in three different groups were evaluated for CRSwNP (35 in the eosinophilia group and 35 in the neutrophil group), and 35 patients underwent surgery for reasons other than polyposis (control group). The serum zinc level was determined.ResultsThe mean age of the patients was 39.4 ± 12.61 years. Forty‐one patients (39%) were female. Based on the enzyme linked immunosorbent assay results, the average serum zinc level in the control group was 137.01 ± 19.42 (μgm/100 mL), and in all patients with CRSwNP, it was 127.27 ± 21.7 (μgm/100 mL). The serum zinc concentration in patients with CRSwNP was significantly lower than that in the control group (p = .027). Among the CRSwNP patients with eosinophilic polyps and neutrophilic polyps, 130.42 ± 21.92 (μgm/100 mL) and 127.27 ± 21.7 (μgm/100 mL), respectively, were detected. Based on the statistical analysis, the neutrophilic and eosinophilic groups were homogenous according to the average serum zinc concentration (p = .631), and the same conditions prevailed for the eosinophilic and control groups (p = .574). There was a noticeable distinction between the neutrophilic group and the control group (p = .034).ConclusionSerum zinc concentrations were significantly lower in patients with neutrophilic polyps than in the general population. This difference may be due to the essential role of zinc in the inflammatory process in patients with neutrophilic polyposis.
Asymmetric Effect of Green Energy and Economic Growth on the Environmental Deterioration and the Environmental Kuznets Curve Validation in MENA Countries
Authors: Wani Mohammad Jibran Gul , Alamir Ibrahim Abdou , Ghazwani Musa , Ahmed Irfan , Alkaraan Fadi , Khan Mohammad Ahsan 
Published: November 2024

ABSTRACTThis study aims at investigating the contextual factors surrounding the nexus between economic development and environmental degradation by utilising the Environmental Kuznets Curve (EKC) hypothesis and incorporating CO2 emissions indicator. The environmental quality, energy source, economic growth nexus evaluation is heavily dependent on the level of economic growth. The study examines impact of different levels of economic expansion following an Environmental Kuznets Curve (EKC) hypothesis across Middle East and North Africa (MENA). Additionally, the present study examines the asymmetrical relationship that exist between economic growth and green energy, and the environmental quality. The study employs panel data ranging from 1996 to 2020 in the context of MENA nations. Several econometric tests were employed, second generation unit root tests, CIPS and CADF, Westerlund cointegration test. This study extends prior studies by applying the Panel Non‐Linear Autoregressive Distributed Lag (PNARDL). The Westerlund test validates a long run association among the variable of the study. The EKC hypothesis is validated in the short run for the MENA countries. It also reveals that a positive and negative shocks to the green energy decreases CO2 emissions. The positive shock to GDP results in an increase in CO2 emissions. Moreover, the study revealed a negative and significant relationship between FDI and CO2 emission. A positive and significant relationship was found between trade openness and CO2 emissions. Our findings suggest that the MENA nations should switch to green energy sources to lessen the impact of non‐renewable energy consumption on the environment and promote sustainable development, since non‐renewable energy is believed to have the greatest impact on economic activity.
Nozzle structure optimisation in a photovoltaic irrigation system
Authors: Wu Xianfang , Zhu Xinyue , Tan Minggao , Liu Houlin , Ge Jie 
Published: November 2024

AbstractOn the basis of the significant impact of the sprinkler nozzle structure in photovoltaic irrigation systems, the nozzle parameters are optimised to improve sprinkler adaptability and irrigation uniformity under different light intensities. An experimental test and numerical simulation were conducted to analyse the influence of nozzles with distinct parameters on the spray irrigation effect. Taking the irrigation uniformity coefficient as the optimisation goal and the nozzle outlet shape, outlet area and straight flow channel length as the optimisation variables, an orthogonal experimental design was employed, and the optimal solution was obtained via range analysis. The experimental results indicate that the sprinkler performs best when the outlet shape is circular, the nozzle outlet area is 7 mm2 and the flow channel length is 2 mm. The optimal nozzle characteristics were tested and compared with those of the original design, and numerical simulation was used to demonstrate the optimised internal flow mechanism. The results demonstrate that the optimised flow rate and spray range are improved, and the working pressure and rotation period are significantly reduced, enabling the system to adapt to a more extensive range of light intensities. The radial water distribution structure is better, and the combined application rate and uniformity coefficient are also significantly improved. In addition, the sprinkler outlet speed is more consistent, and the area of the high‐speed zone in the spray plate increases, which is conducive to reducing energy loss and enhancing sprinkler irrigation uniformity.
Blockchain‐based smart and secure manufacturing systems
Authors: Zhu Jun , Zhang Guo Yin 
Published: November 2024

AbstractIn the current data sharing environment of smart manufacturing systems, there is a lack of a transparent, open, and fair interaction environment, and there exists a serious imbalance in data sharing and transmission, which leads to data trust issues. To address this challenge, we propose a fine‐grained access control method for IoT data sharing based on blockchain technology (the Bayesian information criterion [BIC] scheme for IoT data sharing). This approach includes ex‐ante supervision and authentication of data sources, fine‐grained access control during data usage, and ex‐post tracking of malicious users. Firstly, a system model is built, and symmetric encryption is used to encrypt the data in order to improve computational efficiency. Subsequently, scheme design and algorithm design are carried out to encrypt the symmetric key using ciphertext‐policy attribute‐based encryption to achieve one‐to‐many data sharing, which greatly reduces the number of repeated encryptions and computational overheads. The data owner uploads the encrypted data to the cloud server, and the data user must hold the token generated by the blockchain to interact with the cloud and obtain the corresponding information. The results show that the BIC scheme not only ensures the legitimacy and security of data access but also locks up and traces malicious users who may have compromised their private keys, preventing illegal data sharing and key misuse; it offers significant advantages in terms of storage efficiency and time consumption, and also facilitates a flexible and secure data sharing process.
An 80 Gbps Integrated PDM‐OAM‐Enabled‐FSO Transmission for Implementing 5G Services Under Riyadh Weather Conditions
Authors: Hakami Ali , Din Jafri , Aziz Omar Abdul , Alkhedhairi Khalid , Alsheibi Abdullah Zaini , Salh Adeb , Alhammadi Abdulraqeb , Banwir Husam M. 
Published: November 2024

ABSTRACTThe surge in demand of high‐capacity wireless information transmission links has led to emergence of novel multiplexing techniques for free space optics (FSO) over the past few years. Two such important techniques are polarization division multiplexing (PDM) and orbital angular momentum (OAM) multiplexing. This article investigates the integration of PDM and OAM techniques in a FSO transmission system to enable 5G communication services in Riyadh City, Saudi Arabia. Four OAM beams () of 2‐polarization states of a single frequency laser beam are used to transport 10 Gbps data independently. A total of 80 Gbps net transmission rate is achieved. The visibility data for Riyadh city are collected from Saudi Meteorological Department and the attenuation coefficient is calculated using Kim, Kruse, and Al‐Naboulsi attenuation models. The performance of all the PDM‐OAM modulated signals is compared for the three‐attenuation models in terms of bit error rate, eye diagrams, and Q Factor of the signal at the receiver. The results show that using Kim and Kruse models, with attenuation of 0.62 and 0.64 dB/km, the maximum range of 3.8 km is achieved. This is, however, reduced to 2.4 km using Al‐Naboulsi model having attenuation of 2.03 dB/km with acceptable limits of Q Factor (∼6 dB) and BER (∼9).
Adsorption‐photocatalysis for methylene blue dye removal by novel Fe‐MOFs through defect engineering
Authors: Zhao Yang , Wan Tao , He Songsong , Li Dongmei , Wang Xiaomei , Xu Hao , Liu Bingjun 
Published: November 2024

AbstractIn recent years, metal–organic frameworks (MOFs) have attracted much attention in environmental pollution control. However, most MOFs still have problems such as low utilization of visible light and easy recombination of photogenerated electrons and holes. In this study, novel defective Fe‐MOFs with appropriate structural defects were prepared by solvothermal method and used to remove methylene blue (MB) in aqueous phase through adsorption and photocatalysis. Defective Fe‐MOFs have Fe content as high as 10.31% with specific surface area of 40.95 m2/g, which is beneficial for both dye adsorption and photocatalytic process. Defective Fe‐MOFs have spindle‐like structures with sizes ranging from 40 nm to 100 nm and an average size of 69.1 nm, as well as some irregularly shaped nanoparticles. Irregular stacking of these two kinds of structure makes Fe‐MOFs appropriate structural defects, large specific surface area, and mesoporous structure. Kinetics and isotherms of dye adsorption process are consistent with pseudo‐first‐order kinetic model and Freundlich isotherm model, respectively. Defective Fe‐MOFs can absorb MB dye rapidly, reaching adsorption equilibrium within 60 min. Dye adsorption process is endothermic, spontaneous, and entropy‐increasing process. After 180 min visible light illumination, dye photocatalytic efficiency of the defective Fe‐MOFs reaches 97.56% in the condition of MB concentration as high as 30 mg/L. Consequently, defective Fe‐MOFs with appropriate structural defects, porous structure, high Fe‐O content, and strong electron‐donating amino groups have huge potential applications in removing organic dyes from the aqueous solution by a green and environmentally friendly way due to their high dye adsorption and dye photocatalytic activity.