bluuebunny/crossref_metadata_2025_split huggingface dataset:
Highly Anisotropic Drude‐Weight‐Reduction and Enhanced Linear‐Dichroism in van der Waals Weyl Semimetal Td‐MoTe2 with Coherent Interlayer Electronic Transport
Authors: Su Bo , Wu Weikang , Zhao Jianzhou , Deng Xiutong , Li Wenhui , Yang Shengyuan A. , Shi Youguo , Li Qiang , Luo Jianlin , Gu Genda , Chen Zhi‐Guo 
Published: October 2024

AbstractWeyl semimetal (WSM) states can be achieved by breaking spatial‐inversion symmetry or time reversal symmetry. However, the anisotropy of the energy reduction contributing to the emergence of WSM states has seldom been investigated by experiments. A van der Waals metal MoTe2 exhibits a type‐II WSM phase below the monoclinic‐to‐orthorhombic‐phase‐transition temperature Tc ∼ 250 K. Here, a combined linearly polarized optical‐spectroscopy and electrical‐transport study of MoTe2 is reported at different temperatures. The Drude components in the a‐axis, b‐axis, and c‐axis optical conductivity spectra, together with the metallic out‐of‐plane and in‐plane electrical resistivities, indicate the coherent inter‐layer and in‐plane charge transports. Moreover, the Drude weight in σ1a(ω), rather than the Drude weights in σ1b(ω) and σ1c(ω), decreases dramatically below Tc, which exhibits a highly anisotropic decrease in its Drude weight and thus suggests a strongly anisotropic reduction of the electronic kinetic energy in the WSM phase. Furthermore, below Tc, due to the in‐plane anisotropic spectral‐weight transfer from Drude component to high‐energy region, the in‐plane inter‐band‐absorption anisotropy increases remarkably ≈770 meV, and has the largest value (≈0.68) of normalized linear dichroism among the reported type‐II WSMs. The work sheds light on seeking new WSMs and developing novel photonic devices based on WSMs.
Prediction of Temperature‐Dependent Stress in 4H‐SiC Using In Situ Nondestructive Raman Spectroscopy Characterization
Authors: Yang Zhoudong , Wang Xinyue , Zuo Yuanhui , Tang Zhuorui , Guo Baotong , Zhang Junran , Tang Hongyu , Zhang Rongjun , Fan Xuejun , Zhang Guoqi , Fan Jiajie 
Published: October 2024

Abstract4H‐SiC is widely used in power electronics owing to its superior physical properties. However, temperature‐induced stresses compromise the reliability of 4H‐SiC power devices in high‐temperature applications, warranting precise, and nondestructive stress characterization responsive to temperature variations. Herein, a temperature‐dependent predictive model is proposed for analyzing the Raman shift–stress in 4H‐SiC. The 4H‐SiC epitaxial samples prepared via chemical vapor deposition are characterized using in situ variable‐temperature Raman spectroscopy, resulting in a temperature correction factor of approximately −0.021 cm−1 K−1, which is integrated into the conventional Raman shift–stress relationship to assess stress variations induced by temperature variations. The elastic modulus tensor of 4H‐SiC at various temperatures determined using molecular dynamics simulations indicates a linear reduction in modulus with increasing temperature. This variable temperature modulus is incorporated into the Raman shift–stress relationship. Furthermore, a finite element method is used for model simplification to perform stress calculations in three axial directions. The experimental results confirm the consistency between calculated and experimental values with a 10% error range under the uniaxial stress condition. The study findings provide valuable insights into assessing stress evolution in 4H‐SiC under temperature variations based on Raman spectroscopy, thereby advancing the application of spectroscopic techniques in material stress detection.
GDMol: Generative Double‐Masking Self‐Supervised Learning for Molecular Property Prediction
Authors: Liu Yingxu , Fan Qing , Xu Chengcheng , Ning Xiangzhen , Wang Yu , Liu Yang , Xie Yu , Zhang Yanmin , Chen Yadong , Liu Haichun 
Published: October 2024

AbstractBackground: Effective molecular feature representation is crucial for drug property prediction. Recent years have seen increased attention on graph neural networks (GNNs) that are pre‐trained using self‐supervised learning techniques, aiming to overcome the scarcity of labeled data in molecular property prediction. Traditional GNNs in self‐supervised molecular property prediction typically perform a single masking operation on the nodes and edges of the input molecular graph, masking only local information and insufficient for thorough self‐supervised training. Method: Hence, we propose a model for molecular property prediction based on generative double‐masking self‐supervised learning, termed as GDMol. This integrates generative learning into the self‐supervised learning framework for latent representation, and applies a second round of masking to these latent representations, enabling the model to better capture global information and semantic knowledge of the molecules for a richer, more informative representation, thereby achieving more accurate and robust molecular property prediction. Results: Our experiments on 5 datasets demonstrated superior performance of GDMol in predicting molecular properties across different domains. Moreover, we used the masking operation to traverse through the gradient changes of each node, the magnitude and sign of which reflect the positive and negative contribution respectively of the local structure in the molecule to the prediction outcome. This in‐depth interpretative analysis not only enhances the model's interpretability, but also provides more targeted insights and direction for optimizing drug molecules. Conclusions: In summary, this research offers novel insights on improving molecular property prediction tasks, and paves the way for further research on the application of generative learning and self‐supervised learning in the field of chemistry.
A deep brain stimulation–conditioned RF coil for 3T MRI
Authors: Kutscha Nicolas , Mahmutovic Mirsad , Bhusal Bhumi , Vu Jasmine , Chemlali Chaimaa , Hansen Sam‐Luca J. D. , May Markus W. , Knake Susanne , Golestanirad Laleh , Keil Boris 
Published: October 2024

AbstractPurposeTo develop and test an MRI coil assembly for imaging deep brain stimulation (DBS) at 3 T with a reduced level of local specific absorption rate of RF fields near the implant.MethodsA mechanical rotatable linearly polarized birdcage transmitter outfitted with a 32‐channel receive array was constructed. The coil performance and image quality were systematically evaluated using bench‐level measurements and imaging performance tests, including SNR maps, array element noise correlation, and acceleration capabilities. Electromagnetic simulations and phantom experiments were performed with clinically relevant DBS device configurations to evaluate the reduction of specific absorption rate and temperature near the implant compared with a circular polarized body coil setup.ResultsThe linearly polarized birdcage coil features a block‐shaped low electric field region to be co‐aligned with the implanted DBS lead trajectory, while the close‐fit receive array enables imaging with high SNR and enhanced encoding capabilities.ConclusionThe 3T coil assembly, consisting of a rotating linear birdcage and a 32‐channel close‐fit receive array, showed DBS‐conditioned imaging technology with substantially reduced heat generation at the DBS implants.
Is Outpatient Supraglottoplasty Possible? Examination of Perioperative Comorbidities and Outcomes
Authors: Wright Courtney N. , Zaniletti Isabella , Mullins Charles , Kompelli Anvesh , Pletcher Katherine , Richter Gresham T. 
Published: October 2024

AbstractObjectiveSupraglottoplasty (SGP) is necessary in approximately 10% to 15% of infants with congenital laryngomalacia (LM). Postoperative management strategies vary and this study examines outcomes and readmission rates.Study DesignThis is a retrospective chart review.SettingA single tertiary care institution's patients undergoing SGP from 2012 to May 2022.MethodsPatients were assigned to 1 of 3 groups based on length of stay (LOS) including 0, 1, or 2+ days. Preoperative data included age, prevailing symptoms, and comorbidities at the time of surgery. Postoperative data included level of care, perioperative complications, readmission rates, and SGP failure. Descriptive statistics were used to evaluate differences between the 3 groups.ResultsFollowing SGP in 975 patients, 23.8% were discharged the same day (Group 0), 63.2% were observed overnight (Group 1), and 13.0% required 2+ days (Group 2). Four of the 616 patients in Group 1 were admitted to an intensive care unit (ICU) setting, and 11 patients in Group 2. The patients in Group 2 had a higher incidence of Pepcid use, previous intubation, cardiac anomalies, prior gastrostomy tube (G tube), subglottic stenosis, cyanosis, failure to thrive, and prematurity. The significant differences in the group admitted to the ICU were those admitted for airway, cerebral palsy, prior G tube, PSG, prior intubation, or cardiac anomaly (P = <.05). Readmission rates from Group 0 versus 1 were 1.3% and 2.9%, respectively, though this was not statistically significant.ConclusionSGP is a safe procedure that can be performed in the outpatient setting in select patients.
Otolaryngology Simulation Curriculum Development and Evaluation for Medical Education in Rwanda
Authors: Nuss Sarah , Wittenberg Rachel , Salano Valerie , Maina Ivy , Tuyishimire Gratien , Jue Xu Mary , Masimbi Ornella , Shimelash Natnael 
Published: October 2024

AbstractObjectiveThis study aimed to assess the feasibility and acceptability of a new low‐cost otolaryngology simulation training curriculum for medical students in Rwanda. Given the limited access to hands‐on training and equipment in low‐middle‐income countries, building confidence in performing basic otolaryngology skills is vital for all medical students, especially where all graduates initially serve in primary care before specializing.Study DesignPreintervention and postintervention assessments of simulation training.SettingConducted at the University of Global Health Equity in Rwanda.MethodsThe simulation program comprised 3 primary components: (1) a low‐cost, moderate‐fidelity model for cricothyrotomy and tracheostomy practice, (2) a low‐cost, low‐fidelity ear model for foreign body and cerumen removal, and a high‐fidelity manikin for practicing, (3) epistaxis management, and (4) nasal foreign body removal. Students underwent pretest and posttest assessments measuring their knowledge, experience, perceived skill, and confidence in performing these procedures. A survey collected feedback on the program.ResultsA total of 29 medical students participated in the simulation program, integrated into a 1‐week otolaryngology “boot camp” preceding a 3‐week clerkship rotation. All models were created using basic, locally available materials, at a total cost of $1.02 for cricothyrotomy and $0.20 for foreign body models. Knowledge and perceived confidence increased for all 3 simulations. All students found the simulations useful, enjoyable, and anticipated using these skills in future training.ConclusionThe study's results demonstrated that the low‐cost otolaryngology simulation was well‐received and enhanced knowledge, interest, and confidence in performing basic otolaryngology skills across all simulations.
Structure‐preserving interpolation of quadratic‐bilinear systems via regular multivariate transfer functions
Authors: Benner Peter , Gugercin Serkan , Werner Steffen W. R. 
Published: October 2024

AbstractFor the accurate modeling of real‐world phenomena, high‐dimensional nonlinear dynamical systems are indispensable. Quadratic‐bilinear nonlinearities are of particular importance since many systems with general nonlinearities can be remodeled into this form. Such nonlinear systems typically encode physical properties via their internal differential structure. This leads to a high demand for structure‐preserving model order reduction techniques for quadratic‐bilinear systems that allow for the accurate representation of their dynamics by a small number of differential equations while retaining the internal system structure. In this paper, we provide formulae for structured regular subsystem transfer functions of quadratic‐bilinear systems with internal differential structures and provide a corresponding interpolation theory for the efficient construction of the resulting structured reduced‐order models. The presented theoretical results are illustrated in numerical experiments including a time‐delayed nonlinear reaction–diffusion equation and a molecular simulation.
Structure‐function integrated design of electromagnetic interference shielding and mechanical properties of 2D carbon fiber reinforced polymer composites based on absorption loss regulation
Authors: Chen ZeChao , Wang Xu , An Tong , Zhang FangZhou , Peng YuQing , Li AiJun , Liu LiQi 
Published: October 2024

AbstractCarbon fiber reinforced polymer (CFRP) composites integrating structure and electromagnetic interference (EMI) shielding are gaining interest. This paper uses silane coupling agent KH570 modified Nano‐ZnO to enhance the EMI shielding of 2D carbon fiber cloths (CFC). Boron‐phenolic resin (BPF) was modified by KH570 modified carbonyl iron powder (CIP). The ZnO2@CF/CIP2@BPF composite, modified with 0.4 wt% Nano‐ZnO and 10 wt% CIP, achieves an average EMI SE of 52.72 dB and low transmittance in the X‐band, while significantly improving mechanical properties (Interlayer shear strength by 74.11%, flexural strength by 80.32%, and flexural modulus by 61.07%) compared to the original CF/BPF composite. The composite's electromagnetic shielding properties and mechanical properties make it potentially valuable in military and civilian applications.Highlights
Enhanced EMI shielding with Nano‐ZnO coated carbon fibers.
Modified boron phenolic resin matrix for improved absorption.
Composites exhibits superior EMI shielding and mechanical properties.
Synergistic surface and matrix modification boosts composite overall performance.
Carbon fiber composite achieves 52.72 dB EMI shielding efficacy.
Hydrochlorothiazide Use and Risk of Skin Cancer: A Population‐Based Retrospective Cohort Study
Authors: Yang Avery Shuei‐He , Djebarri Leila , Lee Chaw Ning , Granados Denis , Moneim Mohamed Abdel , Shao Shih‐Chieh , Lin Swu‐Jane , Liao Tzu‐Chi , Lin Hung‐Wei , Lai Edward Chia‐Cheng 
Published: October 2024

ABSTRACTPurposeHydrochlorothiazide (HCTZ) exposure has been linked to increased skin cancer in Caucasian (white) populations, especially squamous cell carcinoma (SCC), but not basal cell carcinoma (BCC). This study aimed to evaluate and compare skin cancer risks associated with HCTZ‐ and other antihypertensives use.MethodsThis retrospective cohort study utilized Taiwan's National Health Insurance Research Database. We identified patients aged 20 years and older, newly receiving antihypertensive medications between 2004 and 2015. We calculated the medication possession ratio (MPR) for the first 2 years of treatment to determine patient eligibility and treatment classification, whereby only patients with MPR above 80% were included. These were subsequently categorized by the type of antihypertensives they received, namely HCTZ, other thiazide diuretics, non‐thiazide diuretics or non‐diuretic antihypertensives. Cox proportional hazards model was used to evaluate skin cancer risks, and these were then classified as SCC or BCC.ResultsOur study included 41 086, 27 402, 19 613, and 856 782 patients receiving HCTZ, other thiazide diuretics, non‐thiazide diuretics, and non‐diuretic antihypertensives, respectively. We found BCC risks were similar when comparing HCTZ with other thiazides (adjusted hazard ratio: 0.84; 95% CI: 0.54–1.33), non‐thiazide diuretics (0.93; 0.51–1.67), and non‐diuretic antihypertensives (0.91; 0.66–1.26). We observed a higher SCC risk in the HCTZ group, compared to other thiazides (1.24; 0.74–2.08), non‐thiazide diuretics (1.32; 0.70–2.51), and non‐diuretic antihypertensives (1.23; 0.87–1.73), although the confidence intervals (CIs) were wide and crossed the null.ConclusionsWe concluded that skin cancer need not be of major concern to physicians when prescribing antihypertensives for an Asian population.
Mimicking large spot‐scanning radiation fields for proton FLASH preclinical studies with a robotic motion platform
Authors: Guan Fada , Jiang Dadi , Wang Xiaochun , Yang Ming , Iga Kiminori , Li Yuting , Bronk Lawrence , Bronk Julianna , Wang Liang , Guo Youming , Sahoo Narayan , Grosshans David R. , Koong Albert C. , Zhu Xiaorong R. , Mohan Radhe 
Published: October 2024

AbstractPreviously, a synchrotron‐based horizontal proton beamline (87.2 MeV) was successfully commissioned to deliver radiation doses in FLASH and conventional dose rate modes to small fields and volumes. In this study, we developed a strategy to increase the effective radiation field size using a custom robotic motion platform to automatically shift the positions of biological samples. The beam was first broadened with a thin tungsten scatterer and shaped by customized brass collimators for irradiating cell/organoid cultures in 96‐well plates (a 7‐mm‐diameter circle) or for irradiating mice (1‐cm2 square). Motion patterns of the robotic platform were written in G‐code, with 9‐mm spot spacing used for the 96‐well plates and 10.6‐mm spacing for the mice. The accuracy of target positioning was verified with a self‐leveling laser system. The dose delivered in the experimental conditions was validated with EBT‐XD film attached to the 96‐well plate or the back of the mouse. Our film‐measured dose profiles matched Monte Carlo calculations well (1D gamma pass rate >95% with the criteria of 2%/1 mm/2% dose threshold). The FLASH dose rates were 113.7 Gy/s for cell/organoid irradiation and 191.3 Gy/s for mouse irradiation. These promising results indicate that this robotic platform can be used to effectively increase the field size for preclinical experiments with proton FLASH.
Protein hydrolysates from quinoa (Chenopodium quinoa Willd.) modulate macrophage polarization and the expression of surface antigen molecules
Authors: Tocmo Restituto , Balagiannis Dimitris , Quinn Emily , Finnegan Dearbhla , Collins Michelle , Loscher Christine E. 
Published: October 2024

AbstractQuinoa (Chenopodium quinoa Willd.) is considered an exceptional source of high‐quality protein and may be a good precursor of bioactive components with immunomodulatory effects. Quinoa protein‐enriched fraction (QPF) was isolated from quinoa seeds via alkaline extraction and isoelectric point precipitation and hydrolyzed at the optimum temperature and pH of two food‐grade proteases to produce QPF hydrolysates (QPFH). SDS‐PAGE and LC–MS analyses showed that low‐molecular weight peptides were present in hydrolyzed proteins and that the enzymes effectively hydrolyzed high‐molecular weight proteins evidenced by significantly higher amino acid levels in QPFH. J774A.1 macrophages and mouse bone‐marrow‐derived macrophages (BMDMs) were polarized into an M1‐like (pro‐inflammatory) or M2‐like (anti‐inflammatory) state in the absence or presence of QPF or QPFH. Our results showed that QPFH attenuated M1‐like response as demonstrated by a significantly lowered secretion of pro‐inflammatory cytokines (IL‐6, TNF‐α, IL‐12p40, and IL‐27p28) and nitric oxide (NO) levels. Co‐treatment with QPFH significantly boosted IL‐10 and arginase activity in both M1‐like and M2‐like cells indicating that the samples may promote a phenotypic switch to M2‐like macrophages. Furthermore, QPFH inhibited pro‐inflammatory cytokines in Loxoribine (LOX)‐activated bone marrow‐derived dendritic cells (BMDCs) and inhibited the same cytokines during a 7‐day DC maturation experiment. QPF but not the QPFH influenced the expression of surface antigen molecules in macrophages by decreasing the frequency of MHCI and CD86 expressing cells. Taken together, these findings reveal novel mechanisms that demonstrate the potential of quinoa protein hydrolysates in the development of immunomodulatory functional foods.
Unveiling Heterogeneous Catalytic Potential of Distinctly Coordinated Polymers Toward Henry and Morita‐Baylis‐Hillman Reactions
Authors: Joshi Sandeep , Singh Durgesh , Rom Tanmay , Kumar Paul Avijit , Pandey Rampal 
Published: October 2024

AbstractThree 1D coordination polymers (CPs), {[CuL2(H2O)] ⋅ (H2O)3}n (1) {[CoL2(H2O)2] ⋅ (H2O)}n (2) and {[NiL2(H2O)] ⋅ (H2O)3}n (3), (L1=N‐nicotinoylglycinato) have been synthesized by adopting a solvothermal reaction strategy and characterized through several spectral techniques i. e., elemental analyses, FT‐IR, TGA, EDX, DSC, AAS, and PXRD. X‐ray single crystal analysis revealed the 5‐, 6‐ and 7‐coordinated structures respectively for CPs 1, 2 and 3 wherein, L1 connects the metal ions in a bridging mode. The CPs entail H‐bonding, π–π stacking along with other non‐covalent interactions and expand into 3D supramolecular networks. Further, FESEM and HRTEM provided morphological insight for 1–3 and aid in obtaining interplanar spacings. CPs 1–3 possessing distinct coordination numbers and good thermal stability have been subjected to catalysis after optimization and notably, these serve as efficient, easy to work up, and reusable porous heterogeneous catalysts for Henry and Morita‐Baylis‐Hillman (MBH) reactions with reasonably good yields (97–93 %). Remarkably, catalyzed by 1–3 can be reused at least seven times for the Henry reaction and six times for the MBH reaction, retaining their catalytic efficiency. Relative catalytic efficacy toward the Henry and MBH reactions follows the order 1>2>3. Present findings are based on a rational approach of varying coordination number (5, 6 and 7) and metal ions [Cu(II), Co(II) and Ni(II)] respectively in 1–3 having structural evidence and examine their catalytic performances for typical Henry and MBH reactions.
Triple Inhibition of SARS‐CoV‐2 by Rhenium(I) Acetylacetonato Tricarbonyl Phosphine Complexes: Structural Features, DFT Calculations, HS Analysis and In Silico Molecular Docking Study
Authors: Manicum Amanda‐Lee E. , Direm Amani , Athmani Hamza , Hakkar Farida , Parlak Cemal , Visser Hendrik G. , Schutte‐Smith Marietjie , Ramasami Ponnadurai 
Published: October 2024

AbstractTo gain insights into the activity of metal‐based drugs against SARS‐CoV‐2, five rhenium complexes, namely fac‐[Re(CO)3(acac)(PPh2Cy)] (I), fac‐[Re(CO)3(acac)(PPhCy2)] (II), fac‐[Re(CO)3(acac)(PCy3)] (III), fac‐[Re(CO)3(acac)(P(m‐tolyl)3)] (IV), and fac‐[Re(CO)3(acac)(P(p‐tolyl)3)] (V), with acac=acetylacetonato, PPh2Cy=cyclohexyldiphenylphosphine, PPhCy2=dicyclohexylphenylphosphine, PCy3=tricyclohexylphosphine, P(m‐tolyl)3=tri(m‐tolyl)phosphine, and P(p‐tolyl)3=tri(p‐tolyl)phosphine, were docked in the binding pockets of main protease, spike glycoprotein, and RNA‐dependent RNA polymerase. The resulting binding sites revealed potent SARS‐CoV‐2 inhibition, resulting from the formation of classical N−H⋅⋅⋅O and O−H⋅⋅⋅O hydrogen bonds, carbon C−H⋅⋅⋅O H‐bonds, hydrophobic contacts, as well as non‐conventional interactions such as weak C−H⋅⋅⋅N interactions, H⋅⋅⋅H, C⋅⋅⋅H/H⋅⋅⋅C, C⋅⋅⋅lp/lp⋅⋅⋅C and lp⋅⋅⋅lp contacts, cation‐π interactions and π⋅⋅⋅π stacking in the targets’ binding pockets. Moreover, we have optimized the molecular structures of these compounds using DFT methods and correlated them correspondingly to their crystal structures. We have estimated and evaluated the associated frontier molecular orbitals, as well as the global reactivity descriptors for which we have discussed the compounds’ reactivity. We have also examined intermolecular interactions by carrying out a Hirshfeld surface (HS) analysis, which showed the presence of C−H⋅⋅⋅H−C, C−H⋅⋅⋅C interactions, C−H⋅⋅⋅O non‐classical hydrogen bonds and π⋅⋅⋅π stacking, as well as non‐conventional π⋅⋅⋅lp and lp⋅⋅⋅lp interactions.