bluuebunny/crossref_metadata_2025_split huggingface dataset:
Solvent‐Controlled Enantiodivergent Construction of P(V)‐Stereogenic Molecules via Palladium‐Catalyzed Annulation of Prochiral N‐Aryl Phosphonamides with Aromatic Iodides
Authors: Tian Qingyu , Ge Jin , Liu Yaopeng , Wu Xi , Li Zhenghao , Cheng Guolin 
Published: July 2024

AbstractIn this work, we describe an efficient and modular method for enantiodivergent accessing P(V)‐stereogenic molecules by utilizing the catalytic atroposelective Catellani‐type C−H arylation/desymmetric intramolecular N‐arylation cascade reaction. The enantioselectivity of this protocol was proved to be tuned by the polarity of the solvent, thus providing a wide range of both chiral P(V)‐stereogenic enantiomers in moderate to good yields with good to excellent enantiomeric excesses. Noteworthy is that the strategy developed herein represents an unprecedented example of solvent‐dictated inversion of the enantioselectivity of P(V)‐stereogenic compounds.
A novel Au nanoparticles/ionic liquids/N‐ and P‐co‐doped carbon nanotubes‐modified carbon cloth sensor for the sensitive detection of adrenaline
Authors: Cui Dan‐Dan , Liu Xue‐Ru , Meng Long‐Yue , Piao Ying‐ai , Jin Biao 
Published: July 2024

AbstractAdrenaline (AD) is important in information transmission through the human central nervous system. Considering the significant biochemical functions of AD, the development of electrochemical sensors capable of detecting AD levels in living organisms has attracted considerable interest. In this study, AD was detected using electrochemical sensors developed based on Au nanoparticles/ionic liquids/N‐ and P‐co‐doped carbon nanotubes‐modified carbon cloth (AuNPs/ILs/N,P‐MWCNTs/CC) electrodes. AuNPs/ILs/N,P‐MWCNTs/CC composites were prepared on carbon cloth (CC) substrates using ionic liquids (ILs), N‐ and P‐co‐doped multi‐walled carbon nanotubes (N,P‐MWCNTs), and Au nanoparticles (AuNPs) as modified materials. The effects of pH and scanning speed were optimized and tested on the prepared composites. The results of cyclic voltammetry (CV) and differential pulse voltammetry (DPV) experiments showed that the modified ILs, N,P‐MWCNTs, and AuNPs effectively improved the oxidation performance of AD. In addition, the linear range obtained from the DPV scans of the AuNPs/ILs/N,P‐MWCNTs/CC composite material was 30–505 μmol/L, with a detection limit of 0.31 μmol/L. The fabricated sensors have good sensitivity (6.9 μA·mM−1·cm−2) for AD of 30–505 μM. Therefore, the electrochemical sensing method based on the AuNPs/ILs/N,P‐MWCNTs/CC composite material is a promising and reliable AD detection technology that also exhibits good selectivity in the presence of interfering substances such as folic acid and ibuprofen. In practical applications, this material can help realize real‐time AD detection to determine whether athletes use doping and other illegal drugs before competitions and to perform synchronous detection.
Heat exchange and damage of carbon black‐filled styrene‐butadiene rubber under uniaxial cyclic loading
Authors: Candau Nicolas , Fernandes João Paulo Cosas , Vives Eduard , Mudarra Lopez Miguel , Neira‐Viñas Marc , Maspoch Maria Lluisa 
Published: July 2024

AbstractIn this paper, we present an original experimental approach combining infrared thermography, analysis of voiding, and swelling tests to investigate damage mechanisms in carbon black (CB)‐filled styrene‐butadiene rubber (SBR). Heat exchange and voiding under uniaxial cyclic loading have been observed. A mechanical and electrical percolating filler network was identified by atomic force microscopy and electrical conductivity for the SBR with highest content of fillers (60 phr). SBR materials with a non percolating filler network show a reversible thermal energy dissipation during a series of cyclic loading, concomitant with reversible voiding mechanisms, through the successive formation and closing of voids. The SBR with the percolating network undergoes, during the series of cyclic loading, a high dissipation of energy under the form of heat, concomitantly with irreversible voiding mechanisms. Such mechanisms are shown to be due primarily to (i) the alteration of the filler network and/or filler/rubber interface and to a lower extent to (ii) the rubber matrix alteration (chains scission and/or crosslink breakage) as demonstrated by ex‐situ swelling.
A new semi‐fossorial thescelosaurine dinosaur from the Cenomanian‐age Mussentuchit Member of the Cedar Mountain Formation, Utah
Authors: Avrahami Haviv M. , Makovicky Peter J. , Tucker Ryan T. , Zanno Lindsay E. 
Published: July 2024

AbstractThescelosaurines are a group of early diverging, ornithischian dinosaurs notable for their conservative bauplans and mosaic of primitive features. Although abundant within the latest Cretaceous ecosystems of North America, their record is poor to absent in earlier assemblages, leaving a large gap in our understanding of their evolution, origins, and ecological roles. Here we report a new small bodied thescelosaurine—Fona herzogae gen. et sp. nov.—from the Mussentuchit Member of the Cedar Mountain Formation, Utah, USA. Fona herzogae is represented by multiple individuals, representing one of the most comprehensive skeletal assemblages of a small bodied, early diverging ornithischian described from North America to date. Phylogenetic analysis recovers Fona as the earliest member of Thescelosaurinae, minimally containing Oryctodromeus, and all three species of Thescelosaurus, revealing the clade was well‐established in North America by as early as the Cenomanian, and distinct from, yet continental cohabitants with, their sister clade, Orodrominae. To date, orodromines and thescelosaurines have not been found together within a single North American ecosystem, suggesting different habitat preferences or competitive exclusion. Osteological observations reveal extensive intraspecific variation across cranial and postcranial elements, and a number of anatomical similarities with Oryctodromeus, suggesting a shared semi‐fossorial lifestyle.
Molecular Docking and Molecular Dynamics Simulations of Synthesized Thiazole‐Isatin‐1,2,3‐triazole Hybrids as Promising Inhibitors for DNA Gyrase and 14α‐Sterol Demethylase
Authors: Kumar Vijay , Kumari Priya , Yadav Sandeep , Kumari Kamlesh , Jaglan Sundeep , Lal Kashmiri 
Published: July 2024

In the present work, a new class of thiazole‐isatin‐1,2,3‐triazole hybrids (5a‐5p) and precursor alkyne hybrids (6a‐6d) has been reported with their in‐silico studies. After structural identifications using different spectroscopic technique such as FTIR, 1H and 13C NMR and HRMS, the synthesized hybrids were explored for their biological potential using molecular docking and molecular dynamics calculations. Molecular docking results revealed that compound 5j showed maximum binding energy i.e. ‐10.3 and ‐12.6 kcal/mol against antibacterial and antifungal enzymes; 1KZN (E. coli) and 5TZ1 (C. albicans), respectively.Top of FormBottom of Form Molecular dynamics simulations for the best molecule (100 ns) followed by PBSA calculations suggested a stable complex of 5j with 5TZ1 with binding energy of ‐118.760 kJ/mol as compared to 1KZN (‐94.593 kJ/mol). The mean RMSD values for the 1KZN with 5j complex remained approximately 0.175 nm throughout all the time span of 100 ns in the production stages and is in the acceptable range. Whereas, 5TZ1 with 5j complex, RMSD values exhibited variability within the range of 0.15 to 0.25 nm.
A detached helix of pacemaker pacing lead
Authors: Zheng Jing , Jin Qizhi , Cheng Keyun 
Published: July 2024

Key Clinical MessagePermanent pacemaker implantation is the main treatment of symptomatic bradyarrhythmia, which has been widely used. Lead implantation is a critical step. When the lead malfunctions and needs to be replaced, extraction or abandonment of the primary lead (in whole or in part) should be determined according to the situation.
Heterocyclic Hemipiperazines: Multistimuli‐Responsive Switches and Sensors for Zinc or Cadmium Ions
Authors: Schäfer Valentin , Pianowski Zbigniew L. 
Published: July 2024

AbstractAdvance in the design of molecular photoswitches ‐ adapters that convert light into changes at molecular level ‐ opens up exciting possibilities in preparing smart polymers, drugs photoactivated inside humans, or light‐fueled nanomachines that might in the future operate in our bloodstream. Hemipiperazines are recently reported biocompatible molecular photoswitches based on cyclic dipeptides. Here we report a multistimuli‐responsive hemipiperazine‐based switch that reacts on light, solvents, acidity, or metal ions. Its photoequilibration is controlled by the intramolecular hydrogen bonding pattern. The compound can be used as a mid‐nanomolar photoswitchable fluorescent sensor for zinc and cadmium ions, applicable to monitor environmental pollution in real time.
Radical‐Chain Hydrosilylation of Alkenes Enabled by Triplet Energy Transfer
Authors: Guo Shixun , Wang Wei , Zhang Yongqiang 
Published: July 2024

AbstractDevelopment of mild, robust and metal‐free catalytic approach for the hydrosilylation of alkenes is critical to the advancement of modern organosilicon chemistry given their powerful capacity in the construction of various C−Si bonds. Herein, we wish to disclose a visible light‐triggered organophotocatalytic strategy, which proceeds via a triplet energy transfer (EnT)‐enabled radical chain pathway. Notably, this redox‐neutral protocol is capable of accommodating a broad spectrum of electron‐deficient and ‐rich alkenes with excellent functional group compatibility. Electron‐deficient alkenes are more reactive and the reaction could be finished within a couple of minutes even in PBS solution with extremely low concentration, which suggests its click‐like potential in organic synthesis. The preparative power of the transformations has been further highlighted in a number of complex settings, including the late‐stage functionalization and scale‐up experiments. Furthermore, although only highly reactive (TMS)3SiH is suitable hydrosilane substrate, our studies revealed the great reactivity and versatility of (TMS)3Si− group in diverse C−Si and Si−Si bond cleavage‐based transformations, enabling the rapid introduction of diverse functional groups and the facile construction of valuable quaternary silicon architectures.
Multidimensional Scenario Calculations Using Cloud‐Based Co‐Simulation
Authors: Wack Thorsten , Schröder Andreas 
Published: July 2024

AbstractAs part of the joint research project Carbon2Chem®, mathematical models are used to simulate operating scenarios of cross‐industry networks, in particular chemical plants in industrial environments with high CO2 emissions. In this context, a cloud‐based distributed co‐simulation is used to enable the parallelized simulation of a large number of different variants. This enables optimal design of the plant networks and the efficient determination of optimal operating conditions. The architecture of this approach is described, and its performance is examined and evaluated.
Computational comparison study of virtual compression and shear test for estimation of apparent elastic moduli under various boundary conditions
Authors: Kim Jisun , Kim Jung Jin 
Published: July 2024

AbstractVirtual compression tests based on finite element analysis are representative noninvasive methods to evaluate bone strength. However, owing to the characteristic porous structure of bones, the material obtained from micro‐computed tomography images in the finite‐element model is not uniformly distributed. These characteristics cause differences in the apparent elastic moduli depending on the boundary conditions and affect the accuracy of bone‐strength evaluation. Therefore, this study aimed to evaluate and compare the apparent elastic moduli under various, virtual‐compression and shear‐test boundary conditions. Four, nonuniform models were constructed with increasing model complexity. For representative boundary conditions, two, different, testing directions, and constrained surfaces were applied. As a result, the apparent elastic moduli of the nonuniform model varied up to 55.2% based on where the constrained surface was located in the single‐end‐cemented condition. Additionally, when connectivity in the test direction was lost, the accuracy of the apparent elastic moduli was low. A graphical comparison showed that the equivalent‐stress distribution was more advantageous for analyzing load transferability and physical behavior than the strain‐energy distribution. These results clearly show that the prediction accuracy of the apparent elastic moduli can be guaranteed if the boundary condition on the constraint and loading surfaces of the nonuniform model are applied symmetrically and the connectivity of the elements in the testing direction is well maintained. This study will aid in precision improvement of bone‐strength‐indicator determination for osteoporosis prevention.
Efficient Hydrodeoxygenation of Lignin‐Derived Phenolic Compounds over Bifunctional Catalyst Comprising H4PMo11VO40 Coupled with Ni/C
Authors: Yin Tao , Luo Yang , Singh Chauhan Arvind , Shu Riyang , Tian Zhipeng , Wang Chao , Chen Ying , Kumar Gupta Navneet 
Published: July 2024

AbstractIn the catalytic transformation of bio‐oil into liquid fuels having alkanes via hydrodeoxygenation (HDO), the acid and metal sites in the catalyst are pivotal for promoting the HDO of lignin‐derived phenolic compounds. This study introduces a novel bifunctional catalyst comprising phosphomolybdenum‐vanadium heteropolyacids (H4PMo11VO40) coupled with Ni/C. The HDO reaction of the model compound guaiacol was carried out under reaction conditions of 230 °C, revealing the superior performance of H4PMo11VO40 with Ni/C catalysts compared to the conventional acids, even at low dosage. The Keggin structure of H4PMo11VO40 provided a solid catalyst with strong acidic and redox properties, alongside advantages such as ease of synthesis, cost‐effectiveness, and tunable acid and redox properties at the molecular level. Characterization of Ni/C and the prepared acid demonstrated favorable pore structure with a mesopore volume of 0.281 cm3/g and an average pore size of 3.404 nm, facilitating uniform distribution and catalytic activity of Ni‐metal. Incorporating acid enhances the acidic sites, fostering synergistic interactions between metal and acidic sites within the catalyst, thereby significantly enhancing HDO performance. Guaiacol conversion at 230 °C reached 100 %, with a cyclohexane selectivity of 89.3 %. This study offers a promising avenue for the conversion and upgrading of lignin‐derived phenolic compounds.
Towards a motivating language acquisition curriculum
Authors: Printer Liam 
Published: July 2024

AbstractMotivation is repeatedly found to be a determining factor for achievement in language acquisition at school. Decades of Self‐determination theory (SDT) research has shown that students exhibit higher levels of engagement and positive learning behaviours when their basic psychological needs of competence, autonomy and relatedness are satisfied, resulting in intrinsic motivation. This paper explores and juxtaposes the motivational potential of the International Baccalaureate curriculum against the revised GCSE modern foreign language (MFL) curriculum through an SDT lens. A curriculum that is autonomy‐supportive rather than autonomy‐suppressive allows more opportunities for both students and teachers psychological needs for motivation to be met.
Identification of hyaluronic acid in seized samples by Hypercarb chromatography–high resolution mass spectrometry
Authors: Steel Rohan 
Published: July 2024

AbstractHyaluronic acid (HA) has been commonly used to treat osteoarthritis and joint injuries in horses and dogs since the 1970s. HA is a polysaccharide made up of alternating N‐acetyl‐d‐glucosamine and d‐glucuronic acid residues, with polymeric molecules achieving molecular weights as high as 20 MDa. High molecular weight HA forms a viscous hydrogel when dissolved in water, making HA solutions distinct from most other pharmaceutical preparations. Clear viscous solutions are often encountered during stable and kennel inspections, but in the absence of an analytical method, it is not possible to identify if these substances contain HA or other unknown compounds. This paper presents a simple method for the identification of HA in seized materials based on chemical hydrolysis followed by Hypercarb chromatography and MS/MS analysis.
Comparative transcriptome profiling reveals distinct regulatory responses of secondary defensive metabolism in Datura species (Solanaceae) under plant development and herbivory‐mediated stress
Authors: Kariñho Betancourt Eunice , Calderón Cortés Nancy , Tapia López Rosalinda , De‐la‐Cruz Ivan , Núñez Farfán Juan , Oyama Ken 
Published: July 2024

AbstractDifferential expression of genes is key to mediating developmental and stress‐related plant responses. Here, we addressed the regulation of plant metabolic responses to biotic stress and the developmental variation of defense‐related genes in four species of the genus Datura with variable patterns of metabolite accumulation and development. We combine transcriptome profiling with phylogenomic techniques to analyze gene expression and coexpression in plants subjected to damage by a specialist folivore insect. We found (1) common overall gene expression in species of similar chemical profiles, (2) species‐specific responses of proteins involved in specialized metabolism, characterized by constant levels of gene expression coupled with transcriptional rearrangement, and (3) induction of transcriptional rearrangement of major terpene and tropane alkaloid genes upon herbivory. Our results indicate differential modulation of terpene and tropane metabolism linked to jasmonate signaling and specific transcription factors to regulate developmental variation and stress programs, and suggest plastic adaptive responses to cope with herbivory. The transcriptional profiles of specialized metabolism shown here reveal complex genetic control of plant metabolism and contribute to understanding the molecular basis of adaptations and the physiological variation of significant ecological traits.
High variability in assays of blood markers of collagen turnover in cardiovascular disease: Implications for research and clinical practice
Authors: Rubiś Pawel Piotr , Dziewięcka Ewa , González Arantxa , Cleland John G.F. 
Published: July 2024

AbstractAimsFibrosis is a common feature of many chronic diseases, including heart failure, which can have deleterious effects on cardiac structure and function that are associated with adverse outcomes. By‐products of collagen synthesis and degradation, such as carboxy‐ and amino‐terminal pro‐ or telo‐peptides of collagen type I and III (PICP, PINP, PIIINP, and CITP) have been extensively investigated as markers of fibrosis. Although the majority of studies report on the reproducibility of their assay results, there is no a comparison of biomarker assays across studies. Therefore, we conducted a systematic review adhering to PRISMA guidelines.Methods and resultsThe search terms employed in Medline were: ‘collagen AND cardiac’ or ‘collagen AND heart’. This query yielded a total of 1049 articles. Thereafter, specific search criteria were applied: (i) original English‐language papers; (ii) human studies; (iii) in‐vivo investigations; and (iv) blood/serum/plasma samples. Overall, 89 studies were identified (42 on PIIINP, 32 on PICP, 29 on CITP, and 17 on PINP). The range of reported values for PIIINP was between 0.06 to 11 800 μg/l; for PICP 0.006 to 1265 μg/l; for CITP 0.3 to 5450 μg/l; for PINP 0.15 to 80 μg/l. Extreme variations in values for fibrosis biomarkers were observed across studies, especially when different assays were used, but also with the same assays.ConclusionsOur findings show that it is challenging to ascertain normal ranges or compare studies for the measurement of fibrosis biomarkers. Given the potential implications for clinical practice and current lack of awareness of these issues, this subject warrants comprehensive acknowledgement and understanding.
Spatiotemporal characterization of an experimental model of muscle pain in humans based on short‐wave diathermy
Authors: Intelangelo Leonardo , Mista Christian Ariel , Barone Mauro , Imaz Fernando , Laugero Silvio Jorge , Adur Javier , Andersen Ole Kæseler , Biurrun Manresa José Alberto 
Published: July 2024

AbstractBackgroundCommonly used models for eliciting muscle pain involve the injection of algesic substances or the induction of delayed onset muscle soreness. The former require invasive procedures, and the time frame for pain induction and subsidence in the latter can be inconvenient. This study presents a detailed spatiotemporal characterization of a new experimental model of muscle pain based on short‐wave diathermy (SWD), developed to overcome the limitations of existing models.MethodsThe shoulder was selected as target site and the effects of the model were tested in two sessions to assess its reliability. Pain intensity profiles were recorded during the application of SWD, and changes in pressure pain threshold (PPT) in the infraspinatus muscle, together with pain intensity, duration, and quality were assessed 30 min after induction.ResultsSWD‐induced pain intensity scores averaged 4 points on a visual analogue scale, whereas PPT showed a consistent decrease of about 25% relative to baseline values. Pain was localized in the shoulder area, and was described as continuous, dull, well‐delimited, heavy, and bearable. Pain lasted for an average of 145 min without requiring reinduction and was reliably elicited in both experimental sessions.ConclusionSWD can be used to elicit experimental muscle pain in a non‐invasive, long‐lasting, and reliable way and allows for repeated within‐ and between‐session testing in the shoulder.Significance StatementSWD produces deep heating in muscles by converting electromagnetic energy to thermal energy. It was previously shown that it can be used to elicit experimental pain in the forearm muscles, and the present study demonstrates that this can be reliably generalized to other body sites, such as the shoulder. Furthermore, SWD application is non‐invasive and presents a convenient time frame for pain induction and subsidence, thus overcoming limitations associated with traditional muscle pain models.
Predicting the number of IT staff needed in hospitals of Isfahan University of Medical Sciences based on modeling in 2023: A descriptive‐analytical study
Authors: Jangi Majid , Shayan Babokani Azadeh , Rezaei Mohsen , Kamali Nasab Shokouh , Mirzaei Morteza , Kazemzadeh Mozhgan 
Published: July 2024

AbstractBackground and AimsConsidering the increasing use of information technology (IT) and the need of the implementation of related projects, the lack of IT specialists in the health system is one of the major challenges that require planning and foreseeing. This study was conducted with the aim of predicting the number of required IT personnel in hospitals of Isfahan University of Medical Sciences based on the modeling of identified and weighed influential factors in 2023.MethodFirst, Delphi method and multi‐criteria decision‐making (MCDM) using the Expository Posthaste Effective Resemblant Tool (ExPERT) were conducted to identify and weigh the components that affect IT staff's workload in hospitals. Then, the model for predicting the required number of IT personnel for the involved hospitals was developed. In all stages, the obtained information and results were checked and confirmed using experts' opinions in Focus Group Discussions.ResultsTwenty‐one hospitals (57%) out of 37 hospitals are facing a shortage of IT personnel. This varies from 0.5 to 1.6 personnel in different hospitals. Thirteen hospitals (35%) were reported to have adequate IT staffing and three hospitals (8%) had excess IT staffing.ConclusionThis study provided a predictive model for required IT staff in hospitals using MCDM through ExPERT which can be used in cases where the use of workload‐based methods such as Workload Indicators of Staffing Need is complex or time‐consuming.