bluuebunny/crossref_metadata_2025_split huggingface dataset:
Indian consensus statements on the management of small renal masses, non‐muscle invasive bladder cancer and high‐risk/locally advanced prostate cancer
Authors: Hughes Simon , Nair Rajesh , Radia Bhav , mavuduru Ravimohan S. , Dasgupta Prokar , Ghose Amit 
Published: October 2024

AbstractNo pan‐India‐specific guidelines exist for the management of urological cancers. Although western guidelines are useful for informing management strategies, they do not account for the nuances of management in the Indian context. A modified Delphi method was used to provide a framework for the systematic development of India‐centric guidelines for the management of three uro‐oncology disease states: small renal masses, non‐muscle invasive bladder cancer and high‐risk/locally advanced prostate cancer.
Avoiding Financial Information: The Roles of Fate and Money Beliefs
Authors: Montford William J. , Timmerman Inga C. 
Published: October 2024

ABSTRACTThe current research explores the influence of belief in fate on the avoidance of information about one's current financial situation. Building on research in the areas of consumer behavior and consumer decision‐making, we explore how implicit beliefs about money impact the relationship between an individual's belief in fate and avoidance of information about current financial situation. We find that fatalism positively predicts a greater likelihood of avoiding current financial information (Studies 1a and 1b). We further find evidence that this effect is mediated by two money scripts, defined as implicit beliefs about money, in particular, avoidant and status scripts (Study 2). In other words, situation avoidance occurs because individuals higher in fatalism have a greater belief in either an avoidant or status script, which further heightens their avoidance of information about their financial situation. Next, we introduce perceived control over money as a moderating factor of the relationship between these money beliefs and situation avoidance (Study 3). We find that the impact of money script on avoidance is weakened when individuals have higher perceived control over money, while lower perceived control further strengthens the relationship between money script and situation avoidance. Finally, the key effect is then generalized to various types of financial contexts (Study 4). We conclude with implications of these findings for theory, policy makers, managerial decision‐making, and consumer well‐being.
N─N Bond Oxidative Addition‐Promoted Diaziridinone Activation: A Mechanistic Study
Authors: Shan Chunhui , He Qing , Liu Song , Luo Xiaoling , Li Rong , Bai Ruopeng , Lan Yu 
Published: October 2024

AbstractDensity functional theory (DFT) calculation has been used to reveal palladium‐catalyzed mode of diaziridinone ring activation. Our theoretical studies found that oxidative addition of di‐tert‐butyldiaziridinone to Pd(II) can give a high valent Pd(IV) intermediate, along with the cleavage of N─N bond in di‐tert‐butyldiaziridinone through a concerted three‐membered‐cyclic transition state. Subsequent transformations via reductive elimination and β‐N elimination give the desired indolo[3,2‐b]indole product. The competitive activation modes such as metathesis and migratory insertion can be excluded in our selected model reaction. The rate‐determining step of this reaction is the oxidative addition of di‐tert‐butyldiaziridinone step. Distortion‐interaction analysis was conducted to reveal that the oxidative addition mode of di‐tert‐butyldiaziridinone is superior to the metathesis mode due to the lower interaction energy.
Data‐Efficient Active Learning for Thermodynamic Integration: Acidity Constants of BiVO4 in Water
Authors: Schienbein Philipp , Blumberger Jochen 
Published: October 2024

AbstractThe protonation state of molecules and surfaces is pivotal in various disciplines, including (electro−)catalysis, geochemistry, biochemistry, and pharmaceutics. Accurately and efficiently determining acidity constants is critical yet challenging, particularly when explicitly considering the electronic structure, thermal fluctuations, anharmonic vibrations, and solvation effects. In this research, we employ thermodynamic integration accelerated by committee Neural Network potentials, training a single machine learning model that accurately describes the relevant protonated, deprotonated, and intermediate states. We investigate two deprotonation reactions at the BiVO4 (010)‐water interface, a promising candidate for efficient photocatalytic water splitting. Our results illustrate the convergence of the required ensemble averages over simulation time and of the final acidity constant as a function of the Kirkwood coupling parameter. We demonstrate that simulation times on the order of nanoseconds are required for statistical convergence. This time scale is currently unachievable with explicit ab‐initio molecular dynamics simulations at the hybrid DFT level of theory. In contrast, our machine learning workflow only requires a few hundred DFT single point calculations for training and testing. Exploiting the extended time scales accessible, we furthermore asses the effect of commonly applied bias potentials. Thus, our study significantly advances calculating free energy differences with ab‐initio accuracy.
Computational Study of Carbon Dioxide Capture by Tertiary Amines
Authors: Pornjariyawatch Chalakon , Jitchum Varangkana , Assawatwikrai Krit , Leepakorn Pakanan , Probst Michael , Boekfa Bundet , Maihom Thana , Limtrakul Jumras 
Published: October 2024

AbstractThe reaction mechanisms and corresponding structure‐activity relationships of tertiary amines with respect to CO2 capture have been investigated using density functional theory (DFT) calculations. The reaction mechanism for CO2 capture via base‐catalyzed hydration to form bicarbonate is proposed to proceed in a single step involving proton transfer and the formation of a carbon‐oxygen bond. Based on the height of the reaction barriers, we suggest that amines containing side chains with the ethyl group, along with a single hydroxyl group, and cyclic structures, are especially active for CO2 capture. The activation barrier is shown to be a descriptor for predicting the experimental CO2 loading values. To enhance the prediction accuracy for CO2 loading, we employ the sure‐independence screening and sparsifying operator (SISSO) method, which can scan a large pool of mathematical terms stemming from combining DFT‐derived descriptors to select the superior ones. Thus, we can predict the CO2 loading with acceptable accuracy from the obtained mathematical expression. Since the computational workload of applying this expression is negligible, this facilitates high‐throughput screening and accelerates the design of tertiary amines for CO2 capture.
Formation of Paraldehyde (C6H12O3) in Interstellar Analog Ices of Acetaldehyde Exposed to Ionizing Radiation
Authors: Wang Jia , Turner Andrew M. , Marks Joshua H. , Fortenberry Ryan C. , Kaiser Ralf I. 
Published: October 2024

AbstractAcetaldehyde (CH3CHO) plays a crucial role in the synthesis of prebiotic molecules such as amino acids, sugars, and sugar‐related compounds, and in the progress of chain reaction polymerization in deep space. Here, we report the first formation of the cyclic acetaldehyde trimer – paraldehyde (C6H12O3) – in low‐temperature interstellar analog ices exposed to energetic irradiation as proxies of galactic cosmic rays (GCRs). Utilizing vacuum ultraviolet photoionization reflectron time‐of‐flight mass spectrometry and isotopic substitution experiments, paraldehyde was identified in the gas phase during the temperature‐programmed desorption of the irradiated acetaldehyde ices based on the calculated adiabatic ionization energies and isomer‐specific dissociative fragmentation patterns upon photoionization. As acetaldehyde is ubiquitous throughout the interstellar medium and has been tentatively identified in interstellar ices, paraldehyde could have formed in acetaldehyde‐containing ices in a cold molecular cloud and is an excellent candidate for gas‐phase observation in star‐forming regions via radio telescopes. The identification of paraldehyde in the gas phase from the processed acetaldehyde ices advances our understanding of how complex organic molecules can be synthesized through polymerization reactions in extraterrestrial ices exposed to GCRs.
The interplay between smart technologies, business sustainability, and environmental sustainability: An empirical analysis of SMEs
Authors: V K Rajan Kumar , Saunila Minna , Rantala Tero , Ukko Juhani 
Published: October 2024

AbstractThis study examines the interplay between smart technologies, business sustainability, and environmental sustainability within the context of small and medium‐sized enterprises (SMEs). By employing structural equation modeling (SEM), the study evaluates the direct and indirect effects of smart technology integration on business and environmental sustainability outcomes. The results indicate that while smart technologies do not directly influence environmental sustainability, they significantly enhance business sustainability, which in turn positively affects environmental sustainability. This implies a mediated relationship, in which the strategic implementation of smart technologies is crucial for achieving environmental goals. The implications extend to the necessity of a strategic, holistic approach to sustainability in SMEs, emphasizing the intricate roles played by smart technologies in this sector.
More Efficient Chemical Recycling of Poly(Ethylene Terephthalate) by Intercepting Intermediates
Authors: Watson‐Sanders Shelby , Dadmun Mark 
Published: October 2024

AbstractThe research presented in this paper offers insight into the availability of intermediates in the depolymerization of polyethylene terephthalate (PET) to be used as feedstock to create value‐added products. Monitoring the dispersity, molecular weight, end groups, and crystallinity of reaction intermediates during the heterogeneous depolymerization of PET offers insight into the mechanism by which the polymer chains evolve during the reaction. Our results show dispersity decreases and crystallinity increases while the yield of insoluble PET remains high early in the reaction. Our interpretation of this data depicts a mechanism where chain scission targets amorphous tie chains between crystalline phases. Targeting the tie‐chains lowers the Mn of the polymer without changing the amount of recovered polymer flake. Chain scission of tie‐chains and isolating highly crystalline PET lowers the dispersity (Đ) of the polymer chains, as the size of the crystalline lamellae guides the molecular weight of the depolymerized oligomers. When sufficient end groups of PET chains are converted to alcohol groups, the PET flakes break apart into highly crystalline and less disperse polymer. Our results also demonstrate that the oligomeric depolymerization intermediates are readily repolymerized, offering new opportunities to chemically recycle PET more effectively and efficiently, from both an energy and purification standpoint.
A novel arabinogalactan extracted from Epiphyllum oxypetalum (DC.) Haw improves the immunity and gut microbiota in cyclophosphamide‐induced immunosuppressed mice
Authors: Dai Jin , Zhou Zhiwei , Chen Liangwei , Cao Shujuan , Luo Ke , Zhang Jinmei , Dinnyés András , Wang Dan , Sun Qun 
Published: October 2024

AbstractA novel type I arabinogalactan (AG‐I) polysaccharide (EPS) from Epiphyllum oxypetalum (DC.) Haw's flowers is hypothesized to possess immunomodulatory activity. This study investigated EPS's effects on immune functions and its potential mechanism for enhancing intestinal health in immunosuppressed mice. The results showed that supplementing EPS significantly alleviated immune organ damage, increased the thymus index (p < 0.01), and regulated the key immune factors, including the tumor necrosis factor‐alpha (TNF‐α), immunoglobulin A (IgA), and complement 3 (C3) in the liver (p < 0.05). EPS promoted the expression of intestinal immune barrier and chemical barrier proteins such as interferon‐γ (IFN‐γ) and mucin 2 (MUC2) (p < 0.05), effectively repairing intestinal damage. EPS improved the diversity and structure of intestinal microbiota in immunosuppressed mice (p < 0.05) and significantly altered the abundance of intestinal immune‐related microbial taxa, including Lactobacillaceae and Lactobacillus (p < 0.01). Furthermore, EPS supplementation altered intestinal lactic acid metabolism, significantly increasing lactic acid levels by up to 3.4‐fold (p < 0.01), and enhanced the expression of Gpr81, Wnt3a, and β‐catenin proteins at the bottom of the colonic crypts, which may repair the intestinal physical barrier. Overall, EPS represents a novel AG‐I immunomodulatory dietary polysaccharide that enhances immunity and improves gut health.
From B3O3(OH)3 to B3O3F3: Uncovering Series of New Functional Units Based on [BO2F] Beneficial for Deep‐Ultraviolet Birefringence
Authors: Zhang Kewang , Chu Dongdong , Lu Juanjuan , Yang Zhihua , Pan Shilie 
Published: October 2024

AbstractBirefringent materials play indispensable roles in modulating the polarization of light and are vital in laser science and technology. Units with π‐conjugation are regarded as potential functional modules for large optical anisotropy, such as planar [BO3]3−, [B3O6]3−, and [B3O3(OH)3]. However, the discovery of deep‐ultraviolet (DUV, λ ≤200 nm) birefringent materials still faces a serious challenge due to the limited band gap. Replacing hydroxyl anions [OH]− with fluorine anions F− in borates can cause the blueshift of the ultraviolet (UV) cutoff edge, however, the effect of this replacement on π‐conjugation units has not been systematically studied. Herein, based on template materials metaboric acid α‐B3O3(OH)3 with planar [B3O3(OH)3] units, we proposed an OH/F substitution strategy designing potential DUV birefringent materials. The designed B3O3(OH)2F, B3O3(OH)F2, and B3O3F3 exhibit large birefringence from 0.123 to 0.146 at 546 nm with DUV transparency based on first‐principles calculations, exceeding the performance of traditional α‐BaB2O4. Further electronic structure analysis reveals the band edge and bonding difference between [OH]− and F−, indicating the corresponding designed novel [BO2F], [B3O3(OH)2F], [B3O3(OH)F2] and [B3O3F3] units can act as potential DUV birefringent‐active functional modules with large structure anisotropy. This work offers the chemical difference of F− and [OH]− anions, and design‐strategy of new DUV birefringent materials.
Examining the Impact of Social and Perceptual Encoding Strategies on the Cross‐Race Recognition Deficit
Authors: Quarenta Joana , Palma Tomás A. , Correll Joshua , Santos Ana Sofia , Singh Balbir 
Published: October 2024

ABSTRACTThe cross‐race recognition deficit (CRD) involves poorer recognition of faces perceived as cross‐race compared to faces perceived as the same race. In this literature, research has examined social and perceptual encoding in the CRD separately. Recent research comparing these strategies shows that encoding faces based on social information (personality traits) enhances face recognition relative to encoding faces based on perceptual information (facial features), with a similar effect for both same‐race and cross‐race faces. Expanding on this research, we conducted three experiments (one pre‐registered), manipulating the perception of face race within participants and using different social and perceptual encoding questions to examine their impacts on the CRD. Results showed that social encoding equally facilitated the recognition of faces perceived as same‐race and cross‐race replicating previous research (Experiment 1). However, perceptual encoding divergently impacted face recognition, improving cross‐race but disrupting same‐race (Experiment 2) or having comparable effects to standard encoding (Experiment 3). We discuss these findings and their implications for existing CRD theories.
Interplays of Dietary Fat with BMI and FAAH rs324420 on HDL‐C in Gender‐Dependent Manner in Adolescents
Authors: Shen Yi Lin , Qiu Li , Cai Jia Jing , Guo Qi Wei , Chen Xu , Su Guo Ming , Lin Jia , Fang Ding Zhi 
Published: October 2024

ABSTRACTThe present study was to explore relationship between serum lipid profiles and the polymorphism of rs324420 at fatty acid amide hydrolase (FAAH) gene (FAAH rs324420) and its confounders in Chinese adolescents. Serum lipids, glucose, and insulin levels were assessed using routine methods in a cohort of 708 high school students. Dietary intake was investigated by 3‐day diet records, and intakes of protein, fat, and carbohydrate were calculated. FAAH rs324420 was genotyped by polymerase chain reaction‐restriction fragment length polymorphism technique and confirmed through DNA sequencing. In the whole study population, increased HDL‐C levels were observed in FAAH rs324420 CC homozygotes than those in A allele carriers. Body mass index (BMI), gender, intake of fat, and FAAH rs324420 were predictive factors of HDL‐C levels in the whole study population. Moreover, BMI and intake of fat were predictors of HDL‐C levels in male FAAH rs324420 A allele carriers and female CC homozygotes, but only BMI was predictor of HDL‐C in female A allele carriers and male CC homozygotes. These results demonstrate that there are mutual effects of dietary fat with gender, BMI, and FAAH rs324420 on HDL‐C levels, which pave a novel way to explore the heterogeneous relationship of serum lipid profiles with diets or FAAH rs324420 and provide a new perspective of precision dietary interventions of dyslipidemia, especially in adolescents.
The what, the when and the how: A qualitative study of allied health decision‐maker perspectives on factors influencing the development and implementation of advanced and extended scopes of practice in Australia
Authors: Downie Sharon , Gavaghan Belinda , D’Atri Megan , McBride Liza‐Jane , Kirk‐Brown Andrea , Haines Terry P. 
Published: October 2024

AbstractBackgroundHealth workforce supply is critical to ensuring the delivery of essential healthcare and may be enhanced via mechanisms which alter the scopes of practice of health professions. The aim of this paper is to study the collective perspectives of allied health decision‐makers on factors which influence their development and implementation of advanced and extended scope of practice initiatives, and how they contribute to scope of practice change. The reasoning for the selection of each factor will also be examined.MethodsA grounded‐theory, qualitative study of the experiences of allied health directors and senior managers across two Australian State/Territory jurisdictions.ResultsTwenty allied health decision‐makers participated in the study. Data coding of interview transcripts identified 14 factors specific to scope of practice change, spanning rational (n = 8) and non‐rational (n = 6) decision‐making approaches. Leadership, Governance, Needs of organisational leaders, Resourcing, Knowledge, skills & experience ‐ clinical, Supporting resources, Knowledge & skills – change and Sustainability were identified as being rational and enabling in and of themselves, with Leadership seen as being most influential. Comparatively, the non‐rational factors of Socio‐economic & political environment, Perceived patient need, Organisational environment, Change culture & appetite, Perceived professional territorialism and Actual professional territorialism were more varied, and primarily influenced the timing/catalyst and application of decision‐making. The complex interplay between these factors was conceptually represented as a decision‐making construct.ConclusionAllied health decision‐makers hold a complex, systems‐level understanding of scope of practice change. Whilst rational decision criteria were predominant and seen to enable scope change, non‐rational influences reflected greater variation in decision timing/catalyst and application, thus emphasising the human dimensions of decision‐making. Further research is required to better understand how decision‐makers integrate and weight these decision‐making factors to determine their relative importance and to inform the development of structured decision tools.
An analytical study of ohmic dissipation and diffusion‐thermo effect on MHD convective flow through an infinite vertical porous plate with constant heat and mass flux
Authors: Sharma Sweety , Choudhury Kangkan 
Published: October 2024

AbstractThis research examines the appearance of a two‐dimensional steady flow movement of a viscous, incompressible fluid undergoing chemical reactions along an infinitely long vertical porous plate. The flow is influenced by a transverse magnetic field, with the plate experiencing a uniform suction velocity. The research novelty lies in inspecting the impacts of ohmic dissipation and diffusion‐thermo effects while maintaining constant heat and mass flux and considering heat and mass transfer in the presence of thermal radiation. Using perturbation techniques, the foremost calculations are solved, and the results are presented both graphically and in tables. The analysis shows that higher values of the diffusion‐thermo parameter upsurge fluid velocity and temperature, whereas the presence of the transverse magnetic field decreases fluid velocity and temperature.
Impact of soil architecture on the interrill erodibility in clayey subtropical soil
Authors: Thomaz Edivaldo L. 
Published: October 2024

AbstractSoil erosion is a key concern with regard to ecosystem functionality and food, fibre and bioenergy productions worldwide. Therefore, understanding the mechanisms and controls of soil erosion, particularly the link between soil aggregate stability and soil erodibility, is of utmost importance. The use of disturbed samples and sieved soil to determine the involved erodibility and aggregate stability is standard in soil erosion studies. However, soil erodibility estimation based on disturbed‐soil samples can be inaccurate as it involves changes in the architecture of the considered soil, possibly leading to overestimations. Moreover, a necessity for evaluating soil erodibility beyond intrinsic soil characteristics (e.g. texture) exists. The objective of this research was to assess the erodibility impact of soil disturbance. Undisturbed‐soil cores with dimensions of 45 cm (length) × 30 cm (width) × 10 cm (depth) were extracted while preserving their architecture. An A horizon corresponding to brown clayey subtropical oxisol soil from Southern Brazil was used for performing an experiment that involved simulation of 58–mm h−1 rain for 30 min. A total of seven replicate experiments were performed for each soil condition (i.e. undisturbed and disturbed soils). Results show that soil architecture deterioration had a larger impact on the involved soil loss than runoff. Further, soil structure failure did not affect the aggregate stability per se. Notably, the soil erodibility and loss were approximately 10 times larger under the disturbed‐soil condition than under the undisturbed‐soil condition (interrill erodibility: 4.30 × 107 and 4.39 × 106 kg s m−4, respectively; soil loss: 0.925 and 0.094 kg m−2, respectively). Overall, the intrinsic soil characteristics did not change; however the soil architecture deterioration considerably increased the erodibility.