bluuebunny/crossref_metadata_2025_split huggingface dataset:
Lattice Matching Anchoring of Hole‐Selective Molecule on Halide Perovskite Surfaces for n‐i‐p Solar Cells
Authors: Wu Tianhao , Raju Telugu Bhim , Shang Juan , Wu Lifang , Song Jun Tae , Senevirathne Chathuranganie A. M. , Staykov Aleksandar , Wang Shenghao , Ida Shintaro , Shibayama Naoyuki , Miyasaka Tsutomu , Matsushima Toshinori , Guo Zhanglin 
Published: November 2024

AbstractExploiting the self‐assembled molecules (SAMs) as hole‐selective contacts has been an effective strategy to improve the efficiency and long‐term stability of perovskite solar cells (PSCs). Currently, research works are focusing on constructing SAMs on metal oxide surfaces in p‐i‐n PSCs, but realizing a stable and dense SAM contact on halide perovskite surfaces in n‐i‐p PSCs is still challenging. In this work, the hole‐selective molecule for n‐i‐p device is developed featuring a terephthalic methylammonium core structure that possesses double‐site anchoring ability and a matching diameter (6.36 Å) with the lattice constant of formamidinium lead iodide (FAPbI3) perovskite (6.33 Å), which facilitates an ordered and full‐coverage SAM atop FAPbI3 perovskite. Moreover, theoretical calculations and experimental results indicate that compared to the frequently used acid or ester anchoring groups, this ionic anchoring group with a dipolar charge distribution has much larger adsorption energy on both organic halide terminated and lead halide terminated surfaces, resulting in synergistic improvement of carrier extraction and defect passivation ability. Benefiting from these merits, the efficiency of PSCs is increased from 21.68% to 24.22%. The long‐term operational stability under white LED illumination (100 mW cm−2) and at a high temperature of 85 °C is also much improved.
Judicious Molecular Design of 5H‑Dithieno[3,2‑b:2′,3′‑d]Pyran‐based Hole‐Transporting Materials for Highly Efficient and Stable Perovskite Solar Cells
Authors: Lee Kun‐Mu , Lin Chia‐Hui , Chang Chia‐Chi , Yang Ting‐Yu , Chiu Wei‐Hao , Chu Wei‐Chen , Chang Ya‐Ho , Li Sie‐Rong , Lu Shih‐I , Hsieh Hsiao‐Chi , Liau Kang‐Ling , Hu Chia Hui , Chen Chih‐Hung , Liu Yun‐Shuo , Chou Wei‐Chun , Lee Mandy M. , Sun Shih‐Sheng , Tao Yu‐Tai , Lin Yan‐Duo 
Published: November 2024

AbstractThe structural modification of hole‐transporting materials (HTMs) is an effective strategy for enhancing photovoltaic performance in perovskite solar cells (PSCs). Herein, a series of dithienopyran (DTP)‐based HTMs (Me‐H, Ph‐H, CF3‐H, CF3‐mF, and CF3‐oF) is designed and synthesized by substituting different functional groups on the DTP unit and are used fabricating PSCs. In comparison with Me‐H having two methyl substituents on the dithienopyrano ring, the Ph‐H having two phenyl substituents on the ring exhibits higher PCEs. Notably, the incorporation of trifluoromethyl groups in CF3‐H endows the molecule with a larger dipole moment, deeper HOMO energy level, better film morphology, closer molecular stacking, more efficient defect‐passivation, enhanced hydrophobicity, and better photovoltaic performance when compared with the Ph‐H counterpart. Furthermore, the HTMs of CF3‐mF and CF3‐oF, which feature fluorine‐substituted triphenylamine, demonstrated excellent film‐forming properties, more suitable energy levels, enhanced charge mobility, and improved passivation of the buried interface between HTMs and perovskite. As a result, PSCs employing CF3‐mF and CF3‐oF gave impressive PCEs of 23.41 and 24.13%, respectively. In addition, the large‐area (1.00 cm2) PSCs based on CF3‐oF achieved a PCE of 22.31%. Moreover, the PSCs devices with CF3 series HTMs exhibited excellent long‐term stability under different conditions.
Turning the Surface Electronic Effect Over Core‐Shell CoS2─FexCo1‐xS2 Nanooctahedra Toward Electrochemical Water Splitting in the Alkaline Medium
Authors: Lyu Lian‐Ming , Chang Yu‐Chung , Li Han‐Jung , Wang Pei‐En , Juang Ruei‐Hung , Lu Ming‐Yen , Li Cheng‐Shiuan , Kuo Chun‐Hong 
Published: November 2024

AbstractThe long‐term challenge in overall water splitting is the conflict in the pH condition of electrolytes for achieving efficient hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) at the same time, in addition to the typical cost issue in catalysts. It hence raises an intense research interest in seeking cost‐efficient non‐noble metal electrocatalysts as well as compromising electrolyte conditions for electrocatalytic HER and OER. To tackle the problems, various approaches are demonstrated to engineer the electronic effect on the active sites of catalysts for enhancing the activities. In this work, the core‐shell CoS2─FexCo1‐xS2 nanooctahedra is fabricated with a tunable Fe content over the surface and took them as the model catalyst for systematic studies in alkaline OER and HER. By various X‐ray spectroscopies as well as electron microscopy, the results showed that the shells of CoS2─FexCo1‐xS2 nanooctahedra formed the {111} surfaces of Fe0.9Co1.0S2 and Fe0.25Co0.75S2 with and without the promotion by OH− anions during the syntheses. Catalyzed by the CoS2, Fe0.25Co0.75S2, and Fe0.9Co1.0S2 {111} surfaces, the results of alkaline OER and HER indicated the Fe0.9Co1.0S2 the most superior activities by virtue of the optimized Fe─Co electronic effect. From the predictions by density functional theory (DFT) calculations in reaction thermodynamics, the energy barriers in OER and HER both follow the order of Fe0.9Co0.1S2(111) < Fe0.25Co0.75S2(111) < CoS2(111). However, FeS2(111) is worse than Fe0.9Co0.1S2(111). From the confirmations by in‐situ X‐ray spectroscopies in reaction kinetics, the Co sites of Fe0.9Co0.1S2(111) on the core‐shell nanooctahedra exhibited much higher activities than those of CoS2(111) under the applied potentials for OER and HER, which reflected the electronic benefits from the existing Fe neighbors.
Development and Initial Validity Evidence for a Pregnancy Disclosure and Options Counseling Checklist in Emergency Medicine
Authors: Preiksaitis Carl , Beshar Isabel , Dobiesz Valerie , Frisch Stacey , Henkel Andrea , Rider Ashley , Saxena Monica , Gisondi Michael A. 
Published: November 2024

AbstractBackgroundMany patients first learn of a pregnancy in the emergency department (ED). However, limited ED physician knowledge in pregnancy disclosure and options counseling may contribute to challenges in patient care and potential missed opportunities for timely access to reproductive care. No standardized instruments exist to teach or assess this important communication skill for the ED physicians. This study aimed to develop and collect validity evidence for a checklist for effective pregnancy disclosure and options counseling by ED physicians in an environment with unrestricted access to comprehensive reproductive care.MethodsA prospective checklist creation and validity evidence collection study was conducted, involving literature review, expert input through a modified Delphi process, and pilot testing with ED faculty and residents at an urban academic medical center. We structured the validity evidence collection process using Messick's criteria for construct validity, addressing content, response process, internal structure, and relations to other variables. Data analysis focused on collecting validity evidence, including inter‐rater reliability and participant performance assessment based on faculty or resident status.ResultsThe study resulted in a final 17‐item checklist for pregnancy disclosure and options counseling in the ED. Pilot testing with 20 participants (eight faculty members and 12 residents) revealed high overall inter‐rater reliability with almost perfect agreement (kappa = 0.81) and acceptable internal consistency (Cronbach's alpha = 0.88). Checklist scores showed no significant difference across standardized patients, indicating consistency. Faculty members outperformed residents, suggesting concurrent validity based on levels of clinical experience.ConclusionsPreliminary validity evidence supports the use of this novel checklist to assess physician competency in pregnancy disclosure and options counseling in the ED. Given the frequency of new pregnancy encounters in the ED and the dynamic changes to pregnant patients’ reproductive rights, enhancing physician education in these areas is critical for optimizing patient care and autonomy.
Rice Haun stage estimation based on mechanistic and machine learning methods
Authors: Lei Guoqing , Zeng Wenzhi , Yu Jin , He Jie , Liu Shenzhou , Shao Xinxin , Ren Zhipeng , Gaiser Thomas , Srivastava Amit Kumar 
Published: November 2024

AbstractHaun stage (HS), a continuous numerical phenological indicator of cereal crops, is widely used in agronomic management. However, few models have been developed to estimate HS considering the diverse environmental and agronomic influences. In this study, a dataset comprising 2350 HS observations of two rice (Oryza sativa L.) cultivars (Longjing31 and Suijing18) and variables including planting spatiotemporal information, transplanting day of year (TDOY), accumulated air temperature (AcTem), and remote‐sensing vegetation indices (VIs) were collected from 226 field plots. Two mechanistic phenology models, Streck and Phyllochron, and three machine learning (ML) models, including the generalized linear model (GLM), gradient boosting machine (GBM), and deep learning (DL), were developed to predict the HS with different combinations of inputs. The results indicate that three ML models outperformed two mechanistic models, even when using simple spatiotemporal data, the relative root mean square error (RRMSE) decreased by more than 0.023. Especially for GBM and DL models exhibiting similar prediction accuracy (RRMSE from 0.0336 to 0.0543), GBM performs relatively better when VIs are included as input factors. The relative error density distributions (REDDs) of estimated HS in the three ML models were relatively spread out when using limited predictive information of spatiotemporal and VIs, especially during the late rice growth stage and for the Suijing18 cultivar. The inclusion of crop cultivar information enhanced the consistency of REDD, and either VIs or (TDOY, AcTem) provided sufficient information for accurate HS estimation. These findings can provide valuable insights for crop phenology estimation and agronomic practices under varying environments.
Depth‐of‐Discharge Dependent Capacity Decay Induced by the Accumulation of Oxidized Lattice Oxygen in Li‐Rich Layered Oxide Cathode
Authors: Zhang Kang , Chen Yilong , Zhu Yuanlong , Zheng Qizheng , Tang Yonglin , Yu Dongyan , Liu Qirui , Luo Haiyan , Yin Jianhua , Zeng Linhui , Jiao Wen , Liu Na , Wang Qingsong , Zheng Lirong , Zhang Jing , Wang Yongchen , Zhang Baodan , Yan Yawen , Huang Huan , Shen Chong‐Heng , Qiao Yu , Sun Shi‐Gang 
Published: November 2024

AbstractMore and more basic practical application scenarios have been gradually ignored/disregarded, in fundamental research on rechargeable batteries, e.g. assessing cycle life under various depths‐of‐discharge (DODs). Herein, although benefit from the additional energy density introduced by anionic redox, we critically revealed that lithium‐rich layered oxide (LRLO) cathodes present anomalously poor capacity retention at low‐DOD cycling, which is essentially different from typical layered cathodes (e.g. NCM), and pose a formidable impediment to the practical application of LRLO. We systemically demonstrated that DOD‐dependent capacity decay is induced by the anionic redox and accumulation of oxidized lattice oxygen (On−). Upon low‐DOD cycling, the accumulation of On− and the persistent presence of vacancies in the transition metal (TM) layer intensified the in‐plane migration of TM, exacerbating the expansion of vacancy clusters, which further facilitated detrimental out‐of‐plane TM migration. As a result, the aggravated structural degradation of LRLO at low‐DOD impeded reversible Li+ intercalation, resulting in rapid capacity decay. Furthermore, prolonged accumulation of On− persistently corroded the electrode‐electrolyte interface, especially negative for pouch‐type full‐cells with the shuttle effect. Once the “double‐edged sword” effect of anionic redox being elucidated under practical condition, corresponding modification strategies/routes would become distinct for accelerating the practical application of LRLO.
A Microrobotic System Based on Engineered Bacteria for Targeted Self‐Driven Photodynamic Therapy
Authors: Jin Kai , Yu Lin , Zhang Yue , Niu Luqi , Huang Yi , Zhang Yong , Wu Yihan 
Published: November 2024

AbstractPhotodynamic therapy (PDT) has been used clinically to treat superficial tumors for decades. However, its effectiveness against deep‐seated tumors has been limited by the inefficient delivery of the key components ‐light, photosensitizer, and oxygen‐ required for the photochemical reactions in PDT. Here, we present a novel platform that enables the photochemical reaction to occur in a self‐driven manner, eliminating the need for external delivery of these components and instead orchestrating their endogenous generation within tumors. This was achieved by genetically modifying probiotic Escherichia coli to host three modules ‐ Lux, Hem1, and KatG ‐ responsible for light production, photosensitizer biosynthesis, and oxygen generation, respectively. The system is self‐driven, relying solely on substrates within E. coli cells and tumors. The modules exhibited prolonged activity for days within in vivo mouse models, enabling metronomic PDT that induced an immune response. This research holds promise for revolutionizing PDT and overcoming the enduring challenges encountered in its application for treating deep‐seated tumors.
Anomeric Amide‐Enabled Alkene‐Arene and Alkene‐Alkene Aminative Coupling
Authors: Stein Colin , Tyler Jasper L. , Wiener Julius , Boser Florian , Daniliuc Constantin G. , Glorius Frank 
Published: November 2024

AbstractDespite the prominence of C−N bond forming cross‐coupling reactions as a strategy to assemble molecular fragments, aminative coupling approaches, in which two fragments are assembled directly at the heteroatom, represents a rarely exploited retrosynthetic strategy. Herein, we report the design, synthesis, and implementation of an anomeric amide reagent capable of promoting highly regioselective aminative alkene‐arene and alkene‐alkene coupling reactions. This transformation follows a sequence of catalyst‐free chloroamination, N‐deprotection, and formal nitrene functionalization, all in one‐pot. Due to the simplicity of both the protocol and the building blocks required, high‐throughput experimentation (HTE) was employed, in combination with a full‐scale scope, to rapidly and efficiently explore a wide range of chemical space and determine the limits of reactivity. In addition, alternative reactivity modes from the functionalized intermediates delivered by this protocol demonstrate the divergent nature of this aminative coupling strategy.
Self‐Assembled Monolayer in Hybrid Quasi‐Solid Electrolyte Enables Boosted Interface Stability and Ion Conduction
Authors: Ma Wenyi , Guo Yuxiang , Sun Jianqi , Zhang Chenyi , Zhu Yuwen , Sun Hengda , Huang Liqiang , Hu Zuming , Wang Hongzhi , Zhu Meifang , Wang Gang 
Published: November 2024

AbstractComplex interactions between the inorganic solid electrolyte (ISE) and the liquid electrolyte (LE) give rise to challenges of achieving durable interface stability in hybrid quasi‐solid electrolytes (HQSE), and the influence on the involved ISE surface ionic conductivity also needs to be investigated. Here, 4‐chlorobenzenesulfonic acid (CBSA) is utilized to establish a self‐assembled monolayer (SAM) on the surface of Li6.4La3Zr1.4Ta0.6O12 (LLZTO), which is then incorporated into PEGDA‐based in situ polymerized HQSE. The results show that the introduction of CBSA significantly improves the LLZTO/LE interface stability with the optimized solvation structure, resulting in a favorable ionic conductivity (1.19 mS⋅cm−1) and an increasing Li+ transference number (0.647). Mechanisms for the promotion of ionic conduction and interfacial stability of SAM‐HQSE are unveiled through the density functional theory (DFT) combined with Raman spectra and 7Li solid‐state nuclear‐magnetic‐resonance. There are no short‐circuits in the Li|SAM‐HQSE|Li cells after 1000 h. The LFP|SAM‐HQSE|Li cells or LFP|SAM‐HQSE|Graphite pouch cells respectively achieve the capacity retention of 91.2 % and 87.0 % with the 0.5.C‐rate for 500 and 300 cycles. This facile and effective strategy proposed in this work make it accessible for constructing the stable surface micro‐environments of LLZTO where boost and homogenize the Li+ conduction in a hybrid quasi‐solid electrolyte system.
Aggregation Induced Emission Based Luminogenic (AIEgenic) Probes for the Biomarker Detection
Authors: Ghosh Saurajit , Adhikari Subhendu , Sarathi Addy Partha 
Published: November 2024

AbstractVarious biomarkers such as proteins play key roles in controlling crucial biochemical processes. The critical concentration of the biomarkers is important to maintain a healthy life. In fact, imbalance in concentration or irregular activity of these can lead to various diseases like Cancer, Alzheimer's etc. Therefore, the disease related biomarkers and their timely detection are key to control the illness. In the literature, a few activity‐based probes for the detection of such biomarkers are available. As per the requirement an ideal probe should be very specific to recognize the target analyte and that could be achieved by virtue of having a robust structure and stimuli responsive nature. In this regard, several fluorescent probes are of great choice. Although these fluorescent probes face certain challenges such as aggregation caused quenching, which heavily affects the sensitivity and photostability is another major concern for many fluorescent probes. To overcome these challenges aggregation‐induced emissive fluorescent probes found to be an excellent alternative. Aggregation induced emissive luminogens (AIEgens) offer higher signal to noise ratios and found to possess better photostability during sensing and imaging. In the present review we have summarized the development of AIEgenic probes for sensing and imaging of disease related biomarkers. We believe this review could be a guide to design efficient AIEgenic probes for the diagnostics development.
Research Progress of Superhydrophobic Coatings Constructed by Arrayed and Non‐Arrayed Carbon Nanotubes for Anti‐Corrosion, Anti‐Icing and Photothermal De‐Icing
Authors: Hao Xiaoru , Xu Longxiang , Cheng Zhihao , Ji Haowen , Dang Chaobin , Zheng Haikun 
Published: November 2024

AbstractThe preparation methods of superhydrophobic nanocomposite surfaces based on carbon nanotubes are reviewed in view of the different arrangement accuracy and various performance differences of the preparation methods of superhydrophobic surfaces of arrayed and non‐arrayed carbon nanotubes. The application progress of superhydrophobic surfaces of non‐arrayed carbon nanotubes in the fields of anti‐corrosion, anti‐icing and photothermal de‐icing is introduced. On the basis of summarizing the basic preparation methods and properties of carbon nanotubes, the advantages of carbon nanotubes as superhydrophobic surface materials are clarified. By analyzing and comparing the preparation methods of superhydrophobic surface of arrayed carbon nanotubes and non‐arrayed carbon nanotubes, it is concluded that the superhydrophobic surface of arrayed carbon nanotubes has some shortcomings compared with the superhydrophobic surface of non‐arrayed carbon nanotubes. The superhydrophobic surface of non‐arrayed carbon nanotubes offers advantages such as excellent long‐term durability and unique functionality, which will become the focus of research on the preparation of superhydrophobic surfaces based on carbon nanotubes. This will provide guidance for future research on the large‐scale preparation of such surfaces.
Catalytic Advancements in NH3 Selective Catalytic Oxidation: The Impact of Cu‐Induced Lattice Distortion in TiO2 Crystal Structure
Authors: Liu Jun , Long Jisheng , Ge Shiwei , Bai Li , Xing Jiaying , Du Hailiang , Song Weiwei , Liu Xiaoqing , Chen Jianjun , Li Junhua 
Published: November 2024

AbstractA series of x Cu‐TiO2 obtained from the sol‐gel method were tested for NH3 selective catalytic oxidation (NH3‐SCO). Its performance was higher than that of supported Cu/TiO2‐Im and solvent‐free Cu/TiO2‐SF. The catalyst exhibits better water resistance at 300 °C. XRD, Raman, and H2‐TPR proved that the crystal lattice of TiO2 was deformed by Cu doping, which increased the specific surface area of the catalyst. The dispersion of the Cu component is further enhanced. The enhancement of redox potential was the key to improving catalytic activity. The NH3‐TPD results prove that more acidic sites promote more active NH3 species being adsorbed and dissociated on the catalyst surface. The in‐situ DRIFTs results certify that the NH3 species adsorbed on the Lewis acid sites were easier to consume than those on the Brønsted acid sites. The DFT theoretical calculation demonstrates that the doped Cu promotes the TiO2 conduction band to move closer to the Fermi level and enhances the redox performance of the catalyst. The results suggest that the Cu‐TiO2 catalyst was a potential catalyst under actual working conditions, which would provide a technological reserve for the development and diffusion of ammonia slip for both mobile and fixed sources.
Focal therapy of prostate cancer: Use of artificial intelligence to define tumour volume and predict treatment outcomes
Authors: Brisbane Wayne G. , Priester Alan M. , Nguyen Anissa V. , Topoozian Mark , Mota Sakina , Delfin Merdie K. , Gonzalez Samantha , Grunden Kyla P. , Richardson Shannon , Natarajan Shyam , Marks Leonard S. 
Published: November 2024

AbstractObjectivesThe aim of this study is to evaluate new software (Unfold AI) in the estimation of prostate tumour volume (TV) and prediction of focal therapy outcomes.Subjects/patients and methodsSubjects were 204 men with prostate cancer (PCa) of grade groups 2–4 (GG ≥ 2), who were enrolled in a trial of partial gland cryoablation (PGA) at UCLA from 2017 to 2022. Magnetic resonance imaging (MRI)‐guided biopsy (MRGB) was performed at diagnosis and at 6 and 18 months following PGA. Utilising Unfold AI (FDA‐cleared 2022), which generates a 3D map of GG ≥ 2 PCa margins, we retrospectively estimated TV for each patient. TV was compared against conventional baseline variables as a correlate of a successful primary outcome—defined here as the absence of GG ≥ 2 on follow‐up MRGB at 6 months. Secondary outcomes were MRGB at 18 months and failure‐free survival, that is, lack of metastasis or salvage whole gland therapy. Receiver operating curves and multivariate analysis were used to determine significance.ResultsA successful primary outcome was observed in 77.7% of patients. Significant correlates of a successful ablation were percent pattern 4 and TV; areas under the curve (AUCs) were 0.60 and 0.73, respectively. GG was not a correlate of success (AUC = 0.51). A TV of 1.5 cc provided the optimal combination of sensitivity (55.8%) and specificity (85.7%) at 6 months. TV was also significantly associated with secondary outcomes. In multivariate analysis, TV was the variable most associated with 6‐ and 18‐month biopsy success (adjusted odds ratios [aORs] were 6.1 and 4.2). Utilising TV ≤ 1.5 cc as a PGA criterion would have prevented 72% of failures at the cost of 42% of successes.ConclusionThe AI‐based software Unfold AI estimates TV, which is significantly associated with biopsy outcomes after focal cryoablation. The rate of treatment success is inversely related to TV.