bluuebunny/crossref_metadata_2025_split huggingface dataset:
Sustainable Release of LiNO3 from a Fluorine‐Decorated Metal–Organic Framework Separator to Enable High‐Performance Li‐Metal Batteries in Carbonate Electrolytes
Authors: Du Mingcong , He Zhuobin , Zhang Yuqiao , Cai Yue‐Peng , Zheng Qifeng 
Published: January 2025

AbstractHigh‐voltage Li‐metal batteries hold great prospects for boosting energy density, while the Li‐metal anodes show poor compatibility with high‐voltage tolerant carbonate electrolytes, leading to unstable solid‐electrolyte interphase (SEI) and uncontrolled Li dendrites growth. Herein, a F‐decorated UIO‐66/polyimide (PI) functional separator encapsulated with LiNO3 (LNO@UIO‐66F/PI) is rationally designed to regulate the interfacial chemistry and Li deposition behavior. Specifically, the UIO‐66F nanoparticles in situ grown on the PI fibers form continuous electronegative nanochannels, which promote rapid and uniform Li+ flux while repelling the anion migration. Furthermore, the LiNO3 encapsulated in the UIO‐66F nanopores sustainably releases to form a thin and conductive Li3N‐rich SEI. This synergy effect induces a dense and spherical Li deposition behavior, effectively inhibiting the growth of Li dendrites. Consequently, this LNO@UIO‐66F/PI separator demonstrates highly reversible Li plating/stripping over 1000 h at an extremely high current density of 10 mA cm−2 in carbonate electrolytes, and also enables the stable cycling of Li||LiNi0.8Co0.1Mn0.1O2 cell over 1000 cycles under a high cut‐off voltage of 4.5 V, paving the way for practical application of high‐energy‐density Li‐metal batteries.
Site‐Selective C‐Alkylation of Fluoroamides with Active Methylene Compounds
Authors: Liu Shiwen , Du Zhibin , Gong Wenbo , Yang Yuhao , Yao Changguang , Zeng Xiaojun 
Published: January 2025

AbstractHere, switchable site‐ and chemo‐selectivity was achieved in the α‐ and δ‐C(sp3)−H alkylation of fluoroamides with active methylene compounds by leveraging different activation modes. The α‐alkylation was facilitated by a base‐promoted, catalyst‐free selective activation of fluoroamides, while the δ‐alkylation occurred through copper‐catalyzed formation of C‐centered radicals via HAT from unactivated δ‐C−H bonds by N‐centered radicals. Furthermore, each of these scalable techniques is notable for its good functional group tolerance and a wide substrate scope.
Dissociation–Precipitation Chemistry of Lithium Polysulfides and Its Correlation to Dynamic Evolution of Cathode–Electrolyte Interphase in Highly Solvating Electrolyte
Authors: Chen Luyi , Lai Jiawei , Guan Xiaoxian , Zou Hanqin , Liu Jingwen , Peng Lin , Wang Jian , Cai Yue‐Peng , Zheng Qifeng 
Published: January 2025

AbstractLithium–sulfur (Li−S) batteries has been regarded as one of the most promising next‐generation energy storage systems due to their high theoretical energy density. However, the practical application of Li−S batteries is still hindered by the unstable cathode‐electrolyte interphase and the early passivation of charge product (Li2S), leading to poor cycling stability and low S utilization. Herein, we propose an electrolyte engineering strategy using highly solvating hexamethylphosphoramide (HMPA) as a co‐solvent to elucidate the dissociation–precipitation chemistry of lithium polysulfides (LiPSs). The multimode optical spectroscopies confirm that this electrolyte engineering is able to effectively regulate the solvation of LiPSs to initiate a radical‐assisted conversion pathway and control three‐dimensional (3D) Li2S electrodeposition to boost sulfur utilization. More importantly, the dynamic evolution of cathode–electrolyte interphase, featuring with S‐/P‐containing species, is also assessed by both distribution of relaxation times technology and X‐ray photoelectron spectroscopy, which can suppress the passivation of Li2S to enhance conversion reversibility. As a proof‐of‐concept, a Li−S cell with high S loading mass of 7.75 mg cm−2 demonstrates an extremely high area capacity of 7.86 mAh cm−2 at a current density of 1.30 mA cm−2, representing a significant advancement in promoting the development of practical high‐energy‐density Li−S batteries.
Electrochemistry and Gold Catalysis: Unusual Allies in Redox Mediated Organic Reactions
Authors: Praveen Chandrasekar , Clososki Giuliano C. 
Published: January 2025

AbstractDevising advanced protocols to avoid harsh oxidants is of paramount interest in gold catalyzed redox reactions. To address this issue, electrochemical oxidation of precatalytic AuI complexes to catalytically active AuIII in situ species has started to emerge as a potential alternative. Such endeavours not only unlocked the possibility of direct anodic oxidation of AuI to AuIII, but also enables stepwise oxidation of AuI to AuII to AuIII through the mediation of electro‐generated organic radicals. Induction of these apt redox events opened the gates for several cross‐coupling and cyclization reactions. Therefore, the prime focus of this review is to summarize the foundational studies laid on electro‐redox strategies for oxidant‐free gold catalyzed reactions. Wherever required, we covered insightful discussions on the limited examples by correlating the role of electrolytes, catalysts, electrodes, and solvents contributing for reactivity as well as selectivity of such reactions.
Toward Safety Protocols for Peripheral Nerve Stimulation (PNS): A Computational and Experimental Approach
Authors: Du Jinze , Morales Andres , Kosta Pragya , Martinez‐Navarrete Gema , Warren David J. , Fernandez Eduardo , Bouteiller Jean‐Marie C. , McCreery Douglas C. , Lazzi Gianluca 
Published: January 2025

AbstractAs the clinical applicability of peripheral nerve stimulation (PNS) expands, the need for PNS‐specific safety criteria becomes pressing. This study addresses this need, utilizing a novel machine learning and computational bio‐electromagnetics modeling platform to establish a safety criterion that captures the effects of fields and currents induced on axons. Our approach is comprised of three steps: experimentation, model creation, and predictive simulation. We collected high‐resolution images of control and stimulated rat sciatic nerve samples at varying stimulation intensities and performed high‐resolution image segmentation. These segmented images were used to train machine learning tools for the automatic classification of morphological properties of control and stimulated PNS nerves. Concurrently, we utilized our quasi‐static Admittance Method‐NEURON (AM‐NEURON) computational platform to create realistic nerve models and calculate induced currents and charges, both critical elements of nerve safety criteria. These steps culminate in a cellular‐level correlation between morphological changes and electrical stimulation parameters. This correlation informs the determination of thresholds of electrical parameters that are found to be associated with damage, such as maximum cell charge density. The proposed methodology and resulting criteria combine experimental findings with computational modeling to generate a safety threshold curve that captures the relationship between stimulation current and the potential for axonal damage. Although focused on a specific exposure condition, the approach presented here marks a step towards developing context‐specific safety criteria in PNS neurostimulation, encouraging similar analyses across varied neurostimulation scenarios. Bioelectromagnetics.
Norfloxacin Fluorescent Probe for the Assessment of Cefepime in Biological Fluids and Pharmaceutical Formulation; Investigation of the Greenness and Blueness Characteristics
Authors: Alshamery Rasmih M. K. , Elnasr Tarek Ahmed Seaf , Hrichi Hajer , Gamal Mohammed , Ali Hazim M. , Hasanin Tamer H. A. 
Published: January 2025

ABSTRACTIn the present study, a norfloxacin (NFX) fluorescent probe was tailored for the spectrofluorometric measurement of cefepime (CFP). The proposed approach measured the quenching effect of CFP on the fluorescence intensity of NFX in acetate buffer solution. The obtained results show that CFP strongly quenches the fluorescence of NFX in a static mechanism. Under the optimal conditions, plotting the fluorescence quenching values (∆F) against CFP concentrations resulted in two ranges varying from 0.8 to 28 μg/mL (r2 = 0.9979) and from 40 to 92 μg/mL (r2 = 0.9929). Furthermore, the limits of quantification and detection were 2.0526 and 0.6773 μg/mL, respectively. In terms of intra‐ and inter‐day recorded precisions (n = 5), the % RSD ranged between 0.31% and 0.6% and 0.55% and 1.02%, respectively. Additionally, practicality/applicability and the green feature of the new method were considered by BAGI and AGREE automated approaches. The new spectrofluorometric approach was positively applied for the quantification of CFP in injection powder and spiked biological fluids, including spiked human urine and plasma samples. According to previously published fluorescence methods, the present method is considered the first fluorescence one for the assay of CFP in human biological fluids with accurate and precise results.
An Extended Institutional Theory Perspective on the Implementation of the Circular Economy: Empirical Insights From New Zealand Food Manufacturing Firms
Authors: Chen Sitong Michelle , Eweje Gabriel 
Published: January 2025

ABSTRACTIn a linear economic model, unsustainable production and consumption patterns are linked to negative environmental impacts. However, there is little empirical research on the performance of manufacturing firms in developing the circular economy (CE) in New Zealand. Accordingly, this study explores how the CE has been implemented in New Zealand's food manufacturing firms and the key factors that drive and prevent their CE practices. Our study used a multiple‐case study of six large food manufacturing firms that engage in CE practices in New Zealand. We found that, although these firms focused on CE principles of reducing, reusing and recycling, the recovering principle is missing. Additionally, they face multiple barriers from the three most salient institutional pillars: regulatory, socio‐cognitive and economic/supply chain. The study contributes to extended institutional theory in the CE literature by establishing an integrated framework. Our practical contribution to the practitioners is to operate the four CE concepts simultaneously by promoting the identified institutional drivers.
One‐Day Online CBT Intervention for Postpartum Depression: Subjective Experiences and Pre‐Post Symptom Severity
Authors: Urban Nadja , Kühne Franziska , Van Lieshout Ryan J. , Bajbouj Malek , Aust Sabine 
Published: January 2025

ABSTRACTPurposePostpartum depression (PPD) affects about 17% of parents after childbirth and can have adverse effects on individuals, families and offspring. Parents with PPD frequently encounter significant barriers to tailored health care that make timely access to treatment difficult.MethodsTwenty‐nine help‐seeking German parents of at least one child (< 1 year old) and with symptoms of depression participated in a synchronous 1‐day online cognitive behavioural therapy (CBT) group intervention. Following a mixed‐methods approach, intervention acceptance and preferences were evaluated using semi‐structured interviews conducted 2 weeks post‐intervention. Analyses were performed via qualitative content analysis. Severity of depressive symptoms were assessed via the Edinburgh Postnatal Depression Scale (EPDS) 1 week before and 4 weeks after the intervention.ResultsTwenty‐one interviews were conducted. Most participants rated the workshop as overall helpful (n = 164, 72.57%), with workshop characteristics, such as the online format (n = 112; 68.29%) and structure (n = 15; 20.55%) being most helpful. Expectations were mostly content‐related (n = 25; 52.08%), and 80% (n = 20) of expectations were met (e.g. regarding self‐help strategies being taught or deepening of existing knowledge). Two weeks after participation, the majority of parents were still applying intervention techniques in their daily lives (n = 42; 77.78%). Depressive symptoms were also significantly reduced at post‐measurement (t = 3159; p = 0.004; d = 0.608).ConclusionsThe 1‐day online CBT group intervention is easily accessible and could support parents after birth by teaching cognitive behavioural strategies to cope with symptoms of PPD.
Unravelling Chemical Profile, Antioxidant, Anti‐Alzheimer and Antimicrobial Potentials of Three Propolis From Northeastern Regions of Algeria: In Vitro and In Silico Evaluation
Authors: Zellagui Dina Raouane , Mokrani El Hassen , Allam Aridj , Ozturk Mehmet , Bensouici Chawki , Zellagui Amar 
Published: January 2025

ABSTRACTThis study investigates the pharmaceutical potential both in vitro and in silico of ethanolic propolis extract from three Algerian regions namely Tahir–Jijel (TAH), Oued Athmania–Mila (ATH) and Oued Zhor‐Skikda (OZ). Twenty‐three compounds were identified via a high‐performance liquid chromatography‐diode array detector, with key constituents including caffeic acid, cynarin, chrysin, naringin and hesperetin. Moreover, antioxidant and anti‐Alzheimer activities were assessed by multiple assays. Antimicrobial activity was tested against four pathogens and one yeast. The TAH extract showed the highest antioxidant activity, and ATH exhibited the strongest anticholinesterase activity. Extracts demonstrated potent inhibition against Staphylococcus aureus and Micrococcus luteus ATCC 4698. Docking studies revealed that cynarin was the most potent acetylcholinesterase inhibitor, and quercetin was the most potent butyrylcholinesterase inhibitor. These compounds were found to bind to both the catalytic site and the peripheral site, showing greater inhibitory potency than galantamine.
Three‐Dimensional Quantitative Structure–Activity Relationship, Antimicrobial Activity, and Molecular Docking Studies of C‐14 Chiral Matrine Derivatives as Potential Antibiotics
Authors: Long Yu , Qiu Gan , Kowah Jamal A. H. , Xie Junwei , Jiang Lihe , Wang Lisheng 
Published: January 2025

ABSTRACTAntibiotic resistance is recognized as one of the top ten global public health threats, posing a significant challenge to human health. The stereochemistry of chiral molecules, alongside their specific interactions with biological targets, provides essential insights for the development of novel antibacterial agents, This study investigated the antibacterial activity of 32 previously synthesized 14‐position chiral matrine derivatives. Among these derivatives, compound Q4 exhibited the strongest activity against Propionibacterium acnes, with a minimum inhibitory concentration (MIC) of 0.007 mg/mL, surpassing that of the positive control (MIC = 0.016 mg/mL). Additionally, compounds Q20 and Q2 demonstrated antibacterial activities comparable to the positive controls.The results indicated that R‐configured compounds exhibited significantly greater antibacterial potency than their S‐configured counterparts. A systematic analysis using three‐dimensional quantitative structure–activity relationship (3D‐QSAR) modeling elucidated the relationship between molecular structure and antibacterial activity, emphasizing the predominance of steric fields over electrostatic fields, in alignment with experimental observations. Furthermore, molecular docking confirmed the binding interactions between compound Q4 and the target protein. In conclusion, We identified a series of matrine derivatives with notable antibacterial activity and constructed a 3D‐QSAR model based on their MIC values. Among these, Q4 emerged as a promising antibacterial agent, warranting further development.
Ellagitannins From Pomegranate Flower With Whitening and Anti‐Skin Photoaging Effect
Authors: Ma Chao‐Yan , Hao Peng‐chao , Peng Li‐Yan , Peng Miao‐juan , Li Wen‐yuan , Zhang Sophia Yi , Zhao Qin‐Shi 
Published: January 2025

ABSTRACTA new depside glucoside rosarugoside E (1), together with four known compounds punicalagin (2), corilagin (3), granatin B (4), and ellagic acid (5) were isolated from the ethanol extract of pomegranate (Punica granatum L.) flower. Their structures were identified based on careful analysis of various spectral data including ultraviolet, infrared, high‐resolution electrospray ionization‐mass spectrometry, and 1D and 2D nuclear magnetic resonance. The whitening and anti‐aging effects of all compounds were evaluated based on the levels of protein and gene. The result displayed that all compounds exhibited inhibitory activity for tyrosinase at maximum safe concentration, except for compound 2. Compounds 3 and 5 exhibited significant inhibitory activity for tyrosinase, indicating their whitening efficacy. The anti‐aging activity evaluation assay showed that all compounds could downregulate the expression of the MMP1 gene, decrease the expression of matrix metalloproteinase 1, and increase the content of type 1 collagen at the maximum safe concentration compared with negative control (ultraviolet A irradiation treatment).
Transseptal BATMAN Procedure Utilizing a Simplified Technique: “Single Wire Approach for Traversing Tissue” (SWATT)
Authors: Seshiah Puvi , Guddeti Raviteja R. , Alirhayim Zaid , Choo Joseph , Martin William , Bae Richard , Helmy Tarek , Garcia Santiago 
Published: January 2025

ABSTRACTOne of the major issues encountered in patients undergoing evaluation for Transcatheter mitral valve replacement (TMVR) is the risk of Left ventricular outflow tract (LVOT) obstruction. LVOT obstruction is a catastrophic complication of TMVR, the result of displacement of the anterior mitral valve leaflet (AML) toward the interventricular septum. Several strategies to mitigate the risk of LVOT obstruction have been described and include percutaneous laceration of the anterior mitral leaflet (LAMPOON), alcohol septal ablation, trans‐atrial leaflet modification (SITRAL) and Balloon Assisted Translocation of Mitral Anterior leaflet to prevent LVOT obstruction (BATMAN). These techniques have certain limitations: procedure complexity for LAMPOON, inconsistent results for alcohol septal ablation, and the need for surgery in SITRAL. While the initial description of BATMAN was through a trans‐apical approach, the evolution of a trans‐septal approach has improved the utility of this technique. These procedures usually require several steps with multiple wire exchanges, snares, and high energy electrocautery. The complexity of these procedures has hindered their widespread adoption. Herein, we describe a simplified technique called the Single Wire Approach for Traversing Tissue (SWATT) utilized to facilitate a trans‐septal BATMAN procedure to traverse the valve leaflets and tissue with minimal exchanges, using the commercially available VERSACROSS transeptal system (Boston Scientific, Natick, MA).
Unmasking Multiple Myeloma: The Importance of Suspecting Malignancy in Atypical Chronic Pain Mimicking Degenerative Conditions—A Case Report
Authors: Mo Bi , Sacks Sandra , Markar Jerry 
Published: January 2025

ABSTRACTHeightened clinical vigilance for multiple myeloma is essential in patients presenting with atypical chronic pain progression. Symptoms may overlap with degenerative musculoskeletal conditions, frequently leading to misdiagnosis. This underscores the necessity of a thorough evaluation when symptoms are refractory to conventional therapies, in order to facilitate timely diagnosis and effective management of malignancy.
A Drug–Drug Interaction Study of Mobocertinib and Midazolam, a Cytochrome P450 3A Substrate, in Patients With Advanced Non–Small Cell Lung Cancer
Authors: Hanley Michael J. , Zhang Steven , Pavlakis Nick , Soo Ross A. , van der Wekken Anthonie J. , Ganju Vinod , Piña Adela , Dong Qi , Gupta Neeraj 
Published: January 2025

AbstractMobocertinib is a kinase inhibitor designed to selectively target epidermal growth factor receptor (EGFR) exon 20 insertion (ex20ins) mutations in non‐small cell lung cancer. This drug–drug interaction study assessed the effect of multiple‐dose administration of mobocertinib on the pharmacokinetics (PK) of midazolam, a sensitive cytochrome P450 3A substrate. Patients with locally advanced or metastatic non‐small cell lung cancer refractory/intolerant to standard available therapy were enrolled. In Cycle 1 (Part A; PK cycle), a single 3‐mg oral dose of midazolam was administered on Days 1 and 24, and a single 1‐mg intravenous dose of midazolam was administered on Days 2 and 25. Mobocertinib 160 mg once daily was administered orally on Days 3‐30. After Cycle 1, patients could continue receiving mobocertinib in 28‐day cycles in Part B of the study. The study objective was to characterize the effect of mobocertinib on the single oral‐ and intravenous‐dose PK of midazolam. Safety and exploratory efficacy were also assessed. Twenty‐six patients were enrolled, and 13 patients were PK‐evaluable. Safety findings were consistent with the known safety profile of mobocertinib, and diarrhea was the only Grade 3 or higher treatment‐related adverse event observed in more than 2 patients. Two of 16 patients with EGFR exon 20 insertion mutations were confirmed responders per investigator. Coadministration of mobocertinib decreased the area under the plasma concentration–time curve from time zero to infinity of oral and intravenous midazolam by approximately 32% and 16%, respectively (geometric least‐squares mean ratios of 0.676 and 0.837, respectively).
Monitoring and Characterizing GPU Usage
Authors: Weakley Le Mai , Michael Scott , Huber Laura , Thota Abhinav , Fulton Ben , Kusz Matthew 
Published: January 2025

ABSTRACTFor systems with an accelerator component, it is important from an operational and planning perspective to understand how and to what extent the accelerators are being used. Having a framework for tracking the utilization of accelerator resources is important both for judging how efficiently used a system is and for capacity and configuration planning of future systems. In addition to tracking total utilization and accelerator efficiency numbers, some attention should also be paid to the types of research and workflows that are being executed on the system. In the past, the demand for accelerator resources was largely driven by more traditional simulation codes, such as molecular dynamics. But with the growing popularity of deep learning and artificial intelligence workflows, accelerators have become even more highly sought after and are being used in new ways. Provisioning resources to researchers via an allocation system allows sites to track a project's usage and workflow as well as the scientific impact of the project. With such tools and data in hand, characterizing the GPU utilization of deep learning frameworks versus more traditional GPU‐enabled applications becomes possible. In this paper we present a survey of GPU monitoring tools used in sites and a framework for tracking the utilization of NVIDIA GPUs on Slurm‐scheduled HPC systems used at Indiana University. We also present an analysis of accelerator utilization on multiple systems, including an HPE Apollo system targeting AI workflows and a Cray EX system.