bluuebunny/crossref_metadata_2025_split huggingface dataset:
Facilitators and Barriers to Increasing Equity in Cystic Fibrosis Newborn Screening Algorithms
Authors: Madden Kellyn , Mueller Rebecca , Brown Camille , Valverde Kathleen D. , Langfelder‐Schwind Elinor 
Published: December 2024

ABSTRACTBackgroundNewborn screening (NBS) for cystic fibrosis (CF) was universally implemented in the United States in 2010 to improve disease outcomes. Despite universal screening, disparities in outcomes currently exist between people with CF (PwCF) with Black/African, Asian, Indigenous, and Latino/Hispanic ancestry in comparison to PwCF of European ancestry. This is in part because CFTR panels used for newborn screening are often based on variants common in European ancestries leading to higher rates of false negatives for PwCF from minoritized racial and ethnic groups.MethodsThis study investigated how states evaluate and update their CFNBS algorithms through semi‐structured interviews with professionals from four states with ethnically diverse populations and one national consultant. Interviews were transcribed verbatim and analyzed through inductive thematic analysis.ResultsFive themes were identified encompassing facilitators, barriers, and motivations for evaluating and updating CF NBS algorithms. Facilitators of effective evaluation and updating of algorithms included effective communication with CF clinical centers and extensive support for CF as compared to other conditions. Although participants stated that their respective NBS programs were aware of the disparate impact of their CF panels on PwCF from minoritized racial and ethnic groups, motivations to decrease this disparity were hampered by a range of funding and logistical barriers, such as limited information about false negative cases and difficulties incorporating next generation sequencing technology.ConclusionsThis study shed light on the experiences of states considering alterations to their CFNBS panels, revealing several key barriers and facilitators to implementing equitable CFNBS algorithms.
Segmentation of RDX and TNT in X‐Ray Computed Tomography Reconstructions of Melt‐Cast Explosives
Authors: Rogers Brian M. , Hardy Anthony J. , Coffee Keith R. , Zaka Fowzia , Sain John D. , Karimi Seemeen S. , Gagliardi Franco J. , Browne Jolyon A. , Tringe Joseph W. 
Published: December 2024

ABSTRACTThree‐dimensional mesoscale characterization of heterogeneous melt‐cast high explosives is challenging because of the difficulty differentiating binder from explosive crystals: two functionally different materials which are typically similar in density by design. Here, we report an algorithm which can differentiate hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (RDX) from 2,4,6‐trinitrotoluene (TNT) in x‐ray computed tomography (CT) volumes with tens of microns resolution. This method allows us to quantify RDX/TNT content, porosity, and RDX domain size. We calibrated the segmentation algorithm using simulated x‐ray CT volumes containing object models of RDX crystals within a TNT matrix. We then segmented and analyzed CT data for Composition B (Comp B), a 60/40 RDX/TNT mixture, and Cyclotol, a 75/25 RDX/TNT mixture. We examined melt‐cast samples fabricated with 100% theoretical maximum density (TMD) and 85% TMD. For the 100% TMD Comp B and Cyclotol samples, the RDX content values calculated by segmentation were 3% and 9% lower, respectively, than the values measured by high‐performance liquid chromatography on material from the same synthesis lots. This result is consistent with the expected underreporting of RDX content resulting from x‐ray CT resolution limits on RDX particles with diameters smaller than 25 µm. The 85% TMD samples were less accurately segmented with our algorithm due to the confounding presence of voids.
Combined Solid‐Phase Extraction of Organic, Organic Peroxide, and Inorganic Explosives for Post‐Blast Residue Analysis
Authors: Cruse Courtney A. , Fowble Kristen L. , Armas Stephanie , Thomas Jennifer L. , Borchers Amara E. , Pavone David C. , Mulder Haley A. , Sipe Sarah N. , Miller Jason V. , Tipple Christopher A. , Miller Mark L. 
Published: December 2024

ABSTRACTPost‐blast explosives residue may contain organic and/or inorganic explosives. Current methods employed involve splitting the sample swab in two for syringe extraction for each explosive type (acetone for organics, water for inorganics). A comprehensive solid‐phase extraction (SPE) trace sample clean‐up procedure for the combined recovery of 12 organic, 2 organic peroxide, and 15 inorganic analytes from explosives residue on cotton swabs is demonstrated and validated. By keeping the sample whole and using a single extraction process, the proposed method saves time, provides a more representative sample, and increases the possibility of detecting explosives that might be present on collection swabs. Thus, recoveries are improved for one class of explosives without sacrificing recoveries of another analyte or explosives class in the process. Extractions were demonstrated by syringe filtration and SPE from cotton balls (CBs) and cotton‐tipped applicators (CAs). For SPE of both matrices, organic explosives (nitramines, nitrate esters, nitroalkanes, and nitroaromatics) had a limit of detection (LOD) of 500 ppb or lower, organic peroxides had higher LODs at 5 ppm or lower, and most inorganic anions and cations had LODs at 1 ppm or lower. Application to 32 post‐blast samples, 9 burned powders simulating post‐blast, and 1 pre‐blast sample successfully demonstrated the SPE method with both cotton matrices in a comparison study of the two extraction procedures. SPE resulted in a lower false screen rate (number of compounds that met the screening criteria, but not confirmed present) when compared to syringe extraction.
A detailed study on heat of reaction and heat rate determination of nitrobenzene hydrogenation to aniline reaction using power compensation reaction calorimeter
Authors: Kumar Rajendra , Mane Pradip R. , Shingote Savita K. , Mali Nilesh A. 
Published: December 2024

AbstractThe present study reports experimental heat of reaction and heat rate data of nitrobenzene hydrogenation to aniline reaction with process parameter variation. A high‐pressure isothermal power compensation reaction calorimeter was used for this work. A systematic and step‐by‐step procedure is also reported to determine the heat of reaction and heat rate for a highly exothermic reaction. The sensitivity of experimental molar heat of reaction (kJ/mol) and evolved heat rate (W) values for nitrobenzene hydrogenation reaction was analyzed for various important process parameters, such as temperature, pressure, substrate quantity, solvent quantity, catalyst quantity, RPM, and hydrogen feed rate. Nitrobenzene hydrogenation reactions were conducted using ethanol as solvent and 5% Pd/C as a catalyst with 55–65°C temperature and 7–9 Bar absolute pressure range. More than 99.99% conversion of nitrobenzene to aniline was obtained, and no other by‐products were found. The average experimental nitrobenzene hydrogenation heat of reaction of 21 different experiments was found to be −581.87 kJ/mol, and the maximum heat rate during the nitrobenzene hydrogenation reaction was found to be 16.16 W for experiments using 10 gm of nitrobenzene in solvent.
Furan Substitution and Ring Fusion Strategies for Enhancing the Fluorescence Performance of Oligothiophene
Authors: Zhang Yaoxuan , Zhu Xiping , Zheng Shaohui 
Published: December 2024

ABSTRACTOligothiophenes have attracted a lot of attention due to their excellent photoelectric properties. However, the effects of ring fusion and furan substitution on the optoelectrical properties of oligothiophenes are still unclear. In this study, based on popular pentathiophene, eight molecules including three ring‐fused and five furan‐substituted derivatives are systematically designed, and their frontier molecular orbitals, dipole moments, planarity, exciton binding energy (Eb), singlet‐triplet energy differences, and fluorescence quantum yields are calculated. The computed data demonstrate that full‐ring fusion and two‐ and more‐furan substitutions can greatly enhance the fluorescence quantum yields. Five potential molecules with about 100% of fluorescence quantum yield, i.e., TTTTT, SOSOS, OSOSO, SOOOS, and OOOOO, are screened. The results show that to obtain high fluorescence quantum yield, high Eb is required, and the flexible torsional displacement during the excitation from ground to the first excited state should be removed as much as possible. This work sheds some light on the future design of high‐performance oligothiophene‐based fluorescent materials.
Graphical Approach to Interpreting and Efficiently Evaluating Geminal Wavefunctions
Authors: Richer Michelle , Kim Taewon D. , Ayers Paul W. 
Published: December 2024

ABSTRACTWe consider wavefunctions built from antisymmetrized products of two‐electron wavefunctions (geminals), which is arguably the simplest extension of the antisymmetrized product of one‐electron wavefunctions (orbitals) (i.e., a Slater determinant). Extensive use of geminals in wavefunctions has been limited by their high cost stemming from the many combinations of the two‐electron basis functions (orbital pairs) used to build the geminals. When evaluating the overlap of the APG wavefunction with an orthogonal Slater determinant, this cost can be interpreted as the cost of evaluating the permanent, resulting from the symmetry with respect to the interchange of orbital pairs, and the cost of assigning the occupied orbitals to the orbital pairs of the wavefunction. Focusing on the latter, we present a graphical interpretation of the Slater determinant and utilize the maximum weighted matching algorithm to estimate the combination of orbital pairs with the largest contribution to the overlap. Then, the cost due to partitioning the occupied orbitals in the overlap is reduced from to . Computational results show that many of these combinations are not necessary to obtain an accurate solution to the wavefunction. Because the APG wavefunction is the most general of the geminal wavefunctions, this approach can be applied to any of the simpler geminal wavefunction ansätze. In fact, this approach may even be extended to generalized quasiparticle wavefunctions, opening the door to tractable wavefunctions built using components of arbitrary numbers of electrons, not just two electrons.
Characterization of the Spin and Crystal Field Hamiltonian of Erbium Dopants in Silicon
Authors: Holzäpfel Adrian , Rinner Stephan , Sandholzer Kilian , Gritsch Andreas , Chanelière Thierry , Reiserer Andreas 
Published: December 2024

AbstractThe integration of coherent emitters into low‐loss photonic circuits is a key technology for quantum networking. In this context, nanophotonic silicon devices implanted with erbium are a promising hardware platform that combines advanced wafer‐scale nanofabrication technology with coherent emission in the minimal‐loss band of optical fibers. Recent studies have reported two distinct sites in the silicon lattice in which erbium can be reproducibly integrated with particularly promising properties. Here, for an in‐depth analysis of these sites, resonant fluorescence spectroscopy is performed on a nanophotonic waveguide in magnetic fields applied along different orientations. In this way, the site symmetry is determined, the spin Hamiltonian is reconstructed and a partial fit of the crystal field Hamiltonian is performed. The obtained quantitative description of the magnetic interaction allows the optimization of Zeeman splittings, optical branching ratios or microwave driving to the needs of future experiments. Beyond that, the derived site symmetry constrains the location of the erbium dopant in the silicon unit cell. This is a key step toward a detailed microscopic understanding of the erbium sites, which may help to improve the integration yield, thus paving the way to efficient nanophotonic quantum memories based on the Er:Si platform.
Tunable Two‐Axis Twist Interaction of Multiple Spins Using Two‐Phonon Drive in a Spin‐Mechanical System
Authors: Zhang Di‐Jia , Qiao Yi‐Fan , Yao Xiao‐Yu , Chen Jia‐Qiang , Pan Xue‐Feng , Ren Yu‐Meng , Zheng Jun‐Cong , Dong Xing‐Liang , Hei Xin‐Lei , Li Peng‐Bo 
Published: December 2024

AbstractSpin‐spin interactions play an important role in quantum computing and quantum metrology. Here a simple scheme is proposed to control the induced spin‐spin interactions in a spin‐mechanical hybrid system, where a tunable two‐phonon drive without a complex nonlinear process can be easily acquired. In this scheme, the nitrogen‐vacancy (NV) centers are coupled to a mechanical cantilever through either magnetic gradient or strain coupling. Through modulating the spring constant of the mechanical cantilever with a time‐dependent pump, an intrinsic nonlinear drive can be acquired and the interaction of the NV spins can be easily controlled using the adjustable two‐axis twist (TAT) Hamiltonian. This proposal needs neither additional nonlinear resources nor optical pumping and driving of multi‐level atoms, which tremendously facilitates the experimental realization of this scheme. Then, the TAT Hamiltonian is used to achieve the Heisenberg‐limited spin squeezing. The considered dissipations will not interfere the generation of squeezed spin states. Besides, it is found that the spin squeezing is robust against the variation of the parameters in the system. This scheme can make it feasible to generate the interaction between spins in solid‐state spin‐phonon systems.
Recent Advances in Salt‐Assisted Synthesis of 2D Materials
Authors: Wang Yan , Huang Liang 
Published: December 2024

AbstractTwo‐dimensional (2D) materials have been attracting extensive interest due to their remarkable chemical, optical, electrical, and magnetic properties, making them ideal candidates for a broad range of applications. Developing facile synthesis methods that can fabricate high‐quality 2D materials in an efficient, scalable, and cost‐effective way is essential. Among the emerging techniques, salt‐assisted methods to synthesize 2D materials, including molten salt method, salt‐assisted chemical vapor deposition, and salt‐template method, has demonstrated significant potential in fulfilling these requirements. This review highlights recent advancements in the synthesis of 2D materials through salt‐assisted methods, focusing on their preparation processes and wide‐ranging applications. It also explores the role of salts, in various forms, in directing the formation of 2D structures, providing insights for strategic synthesis design. Finally, challenges and future directions in salt‐assisted synthesis are discussed, emphasizing strategies to enable controllable, high‐yield production of 2D materials.
Intrinsic Multicolor Emissive Aliphatic Linear Polyphosphate Esters From the Charge‐Transfer‐Induced Enhanced Spatial Electronic Communication
Authors: Bai Lihua , Ge Xiaoqian , Li Hengyu , Ma Xiangtao , Gao Jiyan , Yan Hongxia , Liu Xiangrong , Zhao Shunsheng , Yang Hui , Yu Chunxia , Li Juanmin 
Published: December 2024

AbstractUnconventional fluorescent polymers are attracting increasing attention because of their excellent biocompatibility and wide applications. However, these polymers typically exhibit weak long‐wavelength emission. Herein, three novel aliphatic linear polyphosphate esters are prepared via a one‐pot polycondensation reaction. Such polymers can generate strong blue, green, yellow, and red fluorescence under different excitations. Experimental and theoretical results showed that the cluster of C═C and phosphate ester groups attracted the negative charge of isolated functional groups, and the alkane chains and hydrogen atoms also provided a negative charge for spatial electronic communication. Then, intrinsic fluorescence arises from the charge‐transfer‐induced enhanced spatial electronic communication. Additionally, these polymers show potential applications in fluorescence film, ion detection, bacteria imaging, and visualization of the NaCl crystallization process. This work provides a universal design strategy for developing strong long‐wavelength emissive polymers and gains new insight into intrinsic emission mechanisms.
Interfacial Field‐Effect Enabling High‐Performance Perovskite Photovoltaics
Authors: He Xiao‐Ying , Wang Kai‐Li , Chen Jing , Chen Chun‐Hao , Xia Yu , Huang Lei , Jin Run‐Jun , Nizamani Namatullah , Su Zhenhuang , Gao Xingyu , Wang Zhao‐Kui 
Published: December 2024

AbstractCurrently, the power conversion efficiency (PCE) of inverted perovskite solar cells (PSCs) is still limited by reduced open‐circuit voltage (VOC), due to defect‐induced charge recombination. Most studies focus on defect passivation and improving carrier transport through introducing passivating molecules or macroscopic physical fields. Herein, to mitigate energy level mismatch and recombination losses induced by interface defects, an interface electric‐field passivation is introduced, employing the ordered arrangement of the dipole molecule benzenesulfonyl chloride (BC). An enhanced VOC is achieved without the introduction of an external physical field, owing to the interfacial dipole field effect and chemical passivation by BC. Subsequently, an inverted device with a PCE of 25.41% is obtained, alongside exceptional stability, retaining 95% of the initial efficiency after 1157 h. This work demonstrates the effective dipole‐induced interfacial field‐effect passivation in inverted PSCs and contributes to further advancements in the efficiency and stability of inverted devices.
Organogel Polymer Electrocatalysts for Two‐Electron Oxygen Reduction
Authors: Li Lili , Wang Binbin , Chen Hongni , Wu Han , Xing Yali , Xia Yanzhi , Long Xiaojing 
Published: December 2024

AbstractPolymer gels, renowned for unparalleled chemical stability and self‐sustaining properties, have garnered significant attention in electrocatalysis. Notably, organic polymer gels that exhibit temperature sensitivity and incorporate suitable polar nonvolatile liquids, enhance electronic conductivity, and impart distinct morphological features, but remain largely unexplored as electrocatalysts for oxygen reduction reaction (ORR). To address this issue, an innovative strategy is proposed for synergistic modulation of the rigidity of mainchain molecular skeleton and length of alkyl sidechains, enabling the development of organogel polymers with a sol–gel temperature‐sensitive phase transition that promises high selectivity and enhanced activity in electrocatalytic processes. Notably, the shortening of alkyl sidechain length can significantly affect the gelation behavior and internal microstructure of the catalyst, which modifies the electron state, ultimately impacting the catalytic activity of the gel polymer catalysts. In particular, phenyl‐containing Ph‐FL1 with short alkyl sidechains demonstrates outstanding 2e− ORR activity in alkaline medium, achieving a remarkable hydrogen peroxide (H2O2) selectivity of 98.6% with an impressive yield of 4.08 mol g−1 h−1. This performance surpasses most metal‐free carbon‐based electrocatalysts. Through theoretical calculation, the carbon atom (site‐3) of C═N group is identified as potential active sites, representing a significant advancement toward designing cost‐effective and efficient ORR electrocatalysts.
Dimeric DNA Aptamers for the Spike Protein of SARS‐CoV‐2 Derived from a Structured Library with Dual Random Domains
Authors: Amini Ryan , Ma Jian , Zhang Zijie , Wang Qing , Gu Jimmy , Soleymani Leyla , Li Yingfu 
Published: December 2024

AbstractMultimeric aptamer strategies are often adopted to improve the binding affinity of an aptamer toward its target molecules. In most cases, multimeric aptamers are constructed by connecting pre‐identified monomeric aptamers derived from in vitro selection. Although multimerization provides an added benefit of enhanced binding avidity, the characterization of different aptamer pairings adds more steps to an already lengthy procedure. Therefore, an aptamer engineering strategy that directly selects for multimeric aptamers is highly desirable. Here, an in vitro selection strategy is reported on using a pre‐structured DNA library that forms dimeric aptamers. Rather than using a library containing a single random region, which is nearly ubiquitous in existing aptamer selections, the library contains two random regions separated by a flexible poly‐thymidine linker. Following sixteen rounds of selection against the SARS‐CoV‐2 spike protein, a relevant model target protein due to the COVID‐19 pandemic, the top aptamers displayed superb affinity with KD values as low as 150 pM. Further analysis reveals that each random region functions as a distinct binding moiety and works together to achieve higher affinity. The demonstrated strategy provides an accelerated method to obtain high‐affinity aptamers, which may prove useful in future aptamer diagnostic and therapeutic applications.
Shedding light on truck driver supply and demand: Heterogeneous state‐level recovery of trucking employment following the COVID‐19 employment shock
Authors: Phares Jonathan , Miller Jason W. , Burks Stephen V. 
Published: December 2024

AbstractIs there a long‐term systemic shortage of truck drivers? We throw light on the underlying context—the demand for and supply of truck drivers—by investigating why states within the contiguous United States showed vastly different rates of recovery of state‐level truck transportation payrolls for May 2020–December 2021 following the negative employment shock brought about by COVID‐19 lockdowns in April 2020. We focus on heterogeneity in the industries that create demand for trucking services: state‐level natural resource extraction, warehousing, and container port activity. We create a state‐level archival data set of truck transportation establishment payrolls from the Quarterly Census of Employment and Wages, which we combine with other archival sources. We test our hypotheses via discontinuous growth curve models estimated using the mixed effects modeling framework. We find states that saw greater declines in natural resource extraction activity had much slower growth in trucking payrolls for May 2020–December 2021, whereas states that saw more warehousing activity growth or were home to large container ports saw faster growth in trucking payrolls. Our work extends theories regarding labor market dynamics in truck transportation and factor market rivalry, in addition to having important implications for managers and policy makers.