bluuebunny/crossref_metadata_2025_split huggingface dataset:
A HTO‐Type Nonlinear Optical Fluorophosphate with Ultrawide Bandgap
Authors: Chen Shanshan , Bai Zhiyong , Song Xianyu , Ouyang Tao , Li Yanqiang , Ding Qingran , Wang Han , Chen Wentong , Luo Junhua , Zhao Sangen 
Published: January 2025

AbstractCompounds having hexagonal tungsten oxides (HTO) topology are of intense research interests owing to their potential functional properties, such as nonlinear optical (NLO) performances. However, most of the reported HTO‐type compounds exhibit narrow optical bandgaps because of the d–d electronic transition of compositional d0 transition metals and lone pair electrons effect of Se4+/Te4+, which hinder their applications in the high‐energy field, such as deep‐ultraviolet (deep‐UV) region. In this work, a new fluorophosphate, (NH4)3[Sc3F5(PO4)](PO3F)2 exhibiting HTO‐topological structures is reported. Remarkably, the compound shows an ultrawide optical bandgap (Eg(exp.) > 6.2 eV, Eg(cal.) = 6.724 eV), surpassing those of reported HTO‐type compounds. The fact is mainly ascribed to the collaborative effect of Sc3+ without destructive d–d transition, the PO4 and PO3F units having large LUMO‐HOMO gaps. Furthermore, it exhibits a phase‐matchable second‐harmonic generation (SHG) response of ca. 0.65 × KDP, underscoring its potential use for NLO applications. This work provides new opportunities for discovering HTO‐type NLO crystals with ultrawide bandgaps.
Unraveling the Atomistic Mechanism of Electrostatic Lateral Association of Peptide β‐Sheet Structures and Its Role in Nanofiber Growth and Hydrogelation
Authors: Soliman Mohamed A. N. , Khedr Abdulwahhab , Sahota Tarsem , Armitage Rachel , Allan Raymond , Laird Katie , Allcock Natalie , Ghuloum Fatmah I. , Amer Mahetab H. , Alazragi Reem , Edwards‐Gayle Charlotte J. C. , Wychowaniec Jacek K. , Vargiu Attilio V. , Elsawy Mohamed A. 
Published: January 2025

AbstractGuiding molecular assembly of peptides into rationally engineered nanostructures remains a major hurdle against the development of functional peptide‐based nanomaterials. Various non‐covalent interactions come into play to drive the formation and stabilization of these assemblies, of which electrostatic interactions are key. Here, the atomistic mechanisms by which electrostatic interactions contribute toward controlling self‐assembly and lateral association of ultrashort β‐sheet forming peptides are deciphered. Our results show that this is governed by charge distribution and ionic complementarity, both affecting the interaction patterns between charged residues: terminal, core, and/or terminal‐to‐core attraction/repulsion. Controlling electrostatic interactions enabled fine‐tuning nanofiber morphology for the 16 examined peptides, resulting into versatile nanostructures ranging from extended thin fibrils and thick bundles to twisted helical “braids” and short pseudocrystalline nanosheets. This in turn affected the physical appearance and viscoelasticity of the formed materials, varying from turbid colloidal dispersions and viscous solutions to soft and stiff self‐supportive hydrogels, as revealed from oscillatory rheology. Atomistic mechanisms of electrostatic interaction patterns were confirmed by molecular dynamic simulations, validating molecular and nanoscopic characterization of the developed materials. In essence, detailed mechanisms of electrostatic interactions emphasizing the impact of charge distribution and ionic complementarity on self‐assembly, nanostructure formation, and hydrogelation are reported.
Bioinspired Antiwear Poly(urea‐imide) Composites: Influence of Tribology on Polymer Crystal Structure
Authors: Liao Chaoying , Zhang Zhaozhu , He Yaohui , Yuan Junya , Yang Mingming , Li Peilong , Jiang Wei , Liang Yongmin , Liu Weimin 
Published: January 2025

AbstractPolymer composite materials encounter considerable challenges in sustaining superior tribological properties at high rotational speeds. Inspired by the microstructure of dragonfly wings, a novel thermally stable and ambient pressure curing poly(urea‐imide) resin (PURI) with excellent tribological properties has been eco‐friendly synthesis using bio‐based greener solvents. Furthermore, The PURI composites enhanced with polyether ether ketone (PEEK) and Polytetrafluoroethylene (PTFE) blended fabrics demonstrate excellent mechanical, with tensile strengths exceeding 175 MPa. The PURI composites synthesized in the green solvent dimethyl isosorbide (DMI) exhibit an average friction coefficient of 0.1160 and an average wear rate of 2.7 × 10−14 m3 (N·m)−1 at 800 r min−1. The excellent tribological performance is primarily attributed to the molecular chain rearrangement of the PURI resin during friction, which leads to the formation of crystalline structures in certain regions, a phenomenon known as friction‐induced crystallization. This process is an entropy‐reducing mechanism that absorbs other forms of energy, such as frictional heat, during the frictional process. Moreover, the PTFE fibers underwent tribochemical reactions resulting in changes to lattice spacing during friction and contributing to the formation of the tribofilm. This study provides new evidence regarding the frictional mechanisms of polymer composites, which is beneficial for designing high‐performance wear‐resistant composites.
Modulation of Donor in Purely Organic Triplet Harvesting AIE‐TADF Photosensitizer for Image‐guided Photodynamic Therapy
Authors: Barman Debasish , Rajamalli Pachaiyappan , Bidkar Anil Parsram , Sarmah Tapashi , Ghosh Siddhartha Sankar , Zysman‐Colman Eli , Iyer Parameswar Krishnan 
Published: January 2025

AbstractImage‐guided photodynamic therapy is acknowledged as one of the most demonstrative therapeutic modalities for cancer treatment because of its high precision, non‐invasiveness, and improved imaging ability. A series of purely organic photosensitizers denoted as BTMCz, BTMPTZ, and BTMPXZ, have been designed and synthesized and are found to exhibit both thermally activated delayed fluorescence and aggregation‐induced emission simultaneously. Experimental and theoretical studies are combined to reveal that modulation of the donor of the photosensitizer enables distinct thermally activated delayed fluorescence via a second‐order spin‐orbit perturbation mechanism involving lowest singlet charge‐transfer and higher‐lying triplet locally excited states, respectively. Further, different donor strengths and unique aggregations (H‐, J‐ and X‐type packings) greatly influence their color‐tunable up‐converted luminescence and endow them with superb dispersibility in water. The confocal microscopy‐based cellular uptake study confirms the successful internalization of the nano‐probes, while BTMCz enables the generation of reactive oxygen species (singlet oxygen) under white‐light irradiation, enabling the efficient killing of cancer cells.
Post‐Degradation Recovery of CsPbI3 Quantum Dot Solar Cells
Authors: Brunner Julius , Wrzesińska‐Lashkova Angelika , Scalon Lucas , Muniz Ruth Pinheiro , Prudnikau Anatol , Pohl Darius , Löffler Markus , Paulus Fabian , Vaynzof Yana 
Published: January 2025

AbstractThe stability of perovskite quantum dot solar cells is one of the key challenges of this technology. This study reveals the unique degradation behavior of cesium lead triiodide (CsPbI3) quantum dot solar cells. For the first time, it is shown that the oxygen‐induced degradation and performance loss of CsPbI3 quantum dot photovoltaic devices can be reversed by exposing the degraded samples to humidity, allowing the performance to recover and even surpass the initial performance. By careful characterization and analysis throughout the degradation and recovery process, the underlying physical and chemical mechanisms that govern the evolution of the device performance could be identified. It is shown that the ligand shell of the quantum dots, rather than the instability of the semiconducting material itself, is the driving factor in these mechanisms. This highlights the important role of surface chemistry and ligand design in enhancing perovskite quantum dot photovoltaics.
Tetramethylguanidine‐Modified Graphene Oxide as a Gel Polymer Electrolyte Additive for Improving the Performance of Flexible Zinc‐Air Batteries
Authors: Zhao Lianfei , Fei Jingjing , Wei Wentian , Zheng Qingpeng , Pang Yiju , Liang Lizhe 
Published: January 2025

AbstractFlexible zinc‐air batteries (FZABs) present a promising solution for the next generation of power sources in wearable electronics, owing to their high energy density, cost‐effectiveness, and safety. However, solid‐state electrolytes for FZABs continue to face challenges related to rapid water loss and low ionic conductivity. In this study, a hydrophilic and stable tetramethylguanidine‐modified graphene oxide as an additive, which is incorporated into sodium polyacrylate to develop a high‐performance gel polymer electrolyte (GPE), is designed. The addition of additives makes GPE more hydrophilic, allowing for a wider hydrogen bonding network and more efficient ion transport channels. Due to its stable structure, abundant water channels and fast OH− conductivity, GPE also offers excellent mechanical properties, long‐lasting water retention, and high ionic conductivity (173.9 mS cm−1). FZABs assembled with this GPE exhibit a high open‐circuit voltage of 1.558 V, a cycle life of 230 h, a specific capacity of 810.3 mAh g−1, and a peak power density of 130.5 mW cm−2, coupled with impressive flexibility. These characteristics underscore their significant potential for applications in wearable electronics.
Insights into Interlayer Dislocation Augmented Zinc‐Ion Storage Kinetics in MoS2 Nanosheets for Rocking‐Chair Zinc‐Ion Batteries with Ultralong Cycle‐Life
Authors: Hariram Muruganandham , Pal Pankaj K. , Chandran Anusree S. , Nair Manikantan R. , Kumar Manoj , Ganesha Mukhesh K. , Singh Ashutosh K. , Dasgupta Basundhara , Goel Saurav , Roy Tribeni , Menezes Prashanth W. , Sarkar Debasish 
Published: January 2025

AbstractIncreasing attention to sustainability and cost‐effectiveness in energy storage sector has catalyzed the rise of rechargeable Zinc‐ion batteries (ZIBs). However, finding replacement for limited cycle‐life Zn‐anode is a major challenge. Molybdenum disulfide (MoS2), an insertion‐type 2D layered material, has shown promising characteristics as a ZIB anode. Nevertheless, its high Zn‐ion diffusion barrier because of limited interlayer spacing substantiates the need for interlayer modifications. Here, N‐doped carbon quantum dots (N‐CQDs) are used to modify the interlayers of MoS2, resulting in increased interlayer spacing (0.8 nm) and rich interlayer dislocations. MoS2@N‐CQDs attain a high specific capacity (258 mAh g−1 at 0.1 A g−1), good cycle life (94.5% after 2000 cycles), and an ultrahigh diffusion coefficient (10−6 to 10−8 cm2 s−1), much better than pristine MoS2. Ex situ Raman studies at charge/discharge states reveal that the N‐CQDs‐induced interlayer expansion and dislocations can reversibly accommodate the volume strain created by Zn‐ion diffusion within MoS2 layers. Atomistic insight into the interlayer dislocation‐induced Zn‐ion storage of MoS2 is unveiled by molecular dynamic simulations. Finally, rocking‐chair ZIB with MoS2@N‐CQDs anode and a ZnxMnO2 cathode is realized, which achieved a maximum energy density of 120.3 Wh kg−1 and excellent cyclic stability with 97% retention after 15 000 cycles.
Isomer‐Effects of Aminophenol Decorated Gold Nanoclusters for H2O2 Photoproduction via Two‐Step One‐Electron Oxygen Reduction Reaction
Authors: Li Luhan , Li Zenan , Li Jiacheng , Wang Jiaxuan , Xu Haojie , Yu Haizhou , Lin Qianyu , Huang Hui , Liu Yang , Kang Zhenhui 
Published: January 2025

AbstractGold (Au) nanoclustersare promising photocatalysts for biomedicine, sensing, and environmental remediation. However, the short carrier lifetime, inherent instability, and unclear charge transfer mechanism hinder their application. Herein, the Au nanoclusters decorated with three different isomers of o‐Aminophenol, m‐Aminophenol, and p‐Aminophenol are synthesized, namely o‐Au, m‐Au, and p‐Au, which achieve efficient hydrogen peroxide (H2O2) photoproduction through two‐step one‐electron oxygen reduction reaction (ORR). The interfacial kinetics for the photocatalytic process in this system are investigated in detail, in which, the isomer‐effects of aminophenol decorated in Au nanoclusters are definitely elucidated by combining transient photovoltage (TPV), transient potential scanning (TPS), and photo‐induced current (TPC) tests. The reaction pathway of o‐Au, m‐Au, and p‐Au is confirmed to be the same through TPC. Although the conduction band values of o‐Au, m‐Au, and p‐Au are essentially the same under working conditions, the values of surface effective charges (ne) for both m‐Au and p‐Au are higher than that of o‐Au. In addition, m‐Au has a stronger adsorption capacity for O2 and a faster ORR rate. Thus, the m‐Au manifests the highest photocatalytic activity for the H2O2 photoproduction. This work shows a new way for the in‐situ study on charge distribution and transfer on photocatalysts.
Engineering Metal Nanoclusters at the Atomic Level for Effective Electrocatalysis
Authors: Mu Chuan , Liu Zhihe , Yao Qiaofeng , He Qian , Xie Jianping 
Published: January 2025

ABSTRACTWith the advances of nanochemistry in the past several decades, a diverse set of nanomaterials has been developed as electrocatalysts with enhanced activity, selectivity, and durability for electrocatalytic reactions. However, it has remained as a long challenge to systematically understand the mechanism of electrocatalytic reactions, which involves multiple protons‐coupled electron transfer processes and varied products at the atomic level, intrinsically because of the complexity and polydispersity of the traditional nanomaterials. By sharp contrast, ligand‐protected metal nanoclusters (NCs) possess atomically precise structures and abundant active sites, facilitating their applications as effective model electrocatalysts for revealing the mechanism of electrocatalytic reactions. This review summarizes recent progress in atom‐level engineering of metal NCs as model catalysts for electrocatalytic reactions. Specifically, we first discuss the effects of metal composition engineering, including doping and size effects, on the electrocatalytic performance of metal NCs. Then similar electrocatalytic discussion extends to ligand effects of metal NCs, where ligand type and coverage engineering are deciphered. Moreover, we discuss how the overall charge and morphology of NCs modify their electrocatalytic performance. The fundamental and methodological insights summarized in this review should serve as useful references guiding the future development of effective metal electrocatalysts in diverse sectors of industry.
Machine Learning Approaches in Polymer Science: Progress and Fundamental for a New Paradigm
Authors: Xie Chunhui , Qiu Haoke , Liu Lu , You Yang , Li Hongfei , Li Yunqi , Sun Zhaoyan , Lin Jiaping , An Lijia 
Published: January 2025

ABSTRACTMachine learning (ML), material genome, and big data approaches are highly overlapped in their strategies, algorithms, and models. They can target various definitions, distributions, and correlations of concerned physical parameters in given polymer systems, and have expanding applications as a new paradigm indispensable to conventional ones. Their inherent advantages in building quantitative multivariate correlations have largely enhanced the capability of scientific understanding and discoveries, thus facilitating mechanism exploration, target prediction, high‐throughput screening, optimization, and rational and inverse designs. This article summarizes representative progress in the recent two decades focusing on the design, preparation, application, and sustainable development of polymer materials based on the exploration of key physical parameters in the composition–process–structure–property–performance relationship. The integration of both data‐driven and physical insights through ML approaches to deepen fundamental understanding and discover novel polymer materials is categorically presented. Despite the construction and application of robust ML models, strategies and algorithms to deal with variant tasks in polymer science are still in rapid growth. The challenges and prospects are then presented. We believe that the innovation in polymer materials will thrive along the development of ML approaches, from efficient design to sustainable applications.
Metal–Organic Frameworks Coordination‐Oriented Polymer Dielectrics for Neuromorphic Vision Sensors
Authors: Zhu Dongyang , Du Jing , Peng Zhongxiang , Wang Jian , He Xiang , Li Gen , Ye Long , Ling Haifeng , Zhao Meiting , Lin Hongzhen , Ji Deyang , Hu Wenping 
Published: January 2025

ABSTRACTInterface engineering based on polymer dielectrics shows great promise in organic field‐effect transistors (OFETs)‐based neuromorphic vision sensors (NeuVS). However, the highly disordered chain arrangement of polymer dielectrics often has a negative impact on the dynamic behavior of charge carriers, thereby affecting the sensing, memory, and computing performance of devices. To this end, we report an effective strategy to improve the orientation of polymer dielectrics by using a coordination combination of metal–organic frameworks (MOFs) and polymer. As a result, the coordination of MOFs with polymers improves the polarization of hydroxyl (−OH) and the resulting interfacial dipole could achieve an increase of photogenerated carriers in NeuVS with both higher mobility (above 20 cm2/(V ∙ s)) and better optical figures of merit than devices without the coordination of MOFs. Furthermore, the new MOFs‐polymer dielectric gives NeuVS devices temporal dynamics that enable better color extraction in static images. More importantly, in‐sensor perception of moving objects was simulated, allowing postprocessing to produce over 95% action recognition accuracy. This attempt provides a new idea for the development of dielectric materials for highly sensitive light detection and visuomorphic computing.
Structural Screening of Short Peptide Amphiphiles with Autocatalytic Self‐Replication
Authors: Turcan Ion , Insua Ignacio 
Published: January 2025

AbstractThere is great interest in developing small synthetic molecules that imitate some of the functions and behaviour of living beings. Here, we describe the structural screening of peptide amphiphiles with autocatalytic self‐replication, which mimics the perpetuation mechanisms of living matter. Our design uses two reactive precursors to generate self‐assembling peptide amphiphiles, which form micelles that catalyse their own synthesis. A collection of precursors with varying sizes was screened combinatorially, revealing a minimal tripeptide amphiphile required to trigger autocatalytic self‐replication. These results contribute to the structural simplification of synthetic supramolecular monomers with life‐like behaviour.
Improvement in genomic prediction of maize with prior gene ontology information depends on traits and environmental conditions
Authors: Ali Baber , Mary‐Huard Tristan , Charcosset Alain , Moreau Laurence , Rincent Renaud 
Published: January 2025

AbstractClassical genomic prediction approaches rely on statistical associations between traits and markers rather than their biological significance. Biologically informed selection of genomic regions can help prioritize polymorphisms by considering underlying biological processes, making prediction models robust and accurate. Gene ontology (GO) terms can be used for this purpose, and the information can be integrated into genomic prediction models through marker categorization. It allows likely causal markers to account for a certain portion of genetic variance independently from the remaining markers. We systematically tested a list of 5110 GO terms for their predictive performance for physiological (platform traits) and productivity traits (field grain yield) in a maize (Zea mays L.) panel using genomic features best linear unbiased prediction (GFBLUP) model. Predictive abilities were compared to the classical genomic best linear unbiased prediction (GBLUP). Predictive gains with categorizing markers based on a given GO term strongly depend on the trait and on the growth conditions, as a term can be useful for a given trait in a given condition or somewhat similar conditions but not useful for the same trait in a different condition. Overall, results of all GFBLUP models compared to GBLUP show that the former might be less efficient than the latter. Even though we could not identify a prior criterion to determine which GO terms can offer benefit to a given trait, we could a posteriori find biological interpretations of the results, meaning that GFBLUP could be helpful if more about the gene functions and their relationships with the growth conditions was known.
Numerical analysis of a problem involving an extensible thermoelastic beam with microtemperatures
Authors: Aouadi Moncef , Bazarra Noelia , Fernández José R. , Rodríguez‐Damián María 
Published: January 2025

AbstractIn this article we study, from the numerical point of view, a problem involving an extensible thermoelastic beam with microtemperatures derived recently by Aouadi. The corresponding variational problem leads to a coupled system which is written in terms of the mechanical extensibility, the temperature, and the microtemperatures. An existence and uniqueness result is recalled. Then, we will focus on the numerical approximation of this problem. First, fully discrete approximations are introduced by using the finite element method for the spatial approximation and the implicit Euler scheme to discretize the time derivatives. Second, a discrete stability property is obtained, and an a priori error analysis is performed, from which the linear convergence is derived under adequate additional regularity conditions. Finally, some numerical simulations are presented in order to show the accuracy of the approximations and the behavior of the discrete energy under extensibility and microtemperatures effects.
Determining the quantity and quality of wood recovered from building demolitions to enable effective allocation
Authors: Nasiri Bahareh , Roy Satyaki , Hughes Mark 
Published: January 2025

Abstract
The goal of this study was to determine the quantity and quality of wood extracted from the structural parts of wooden buildings to facilitate the most appropriate allocation of the material. An additional aim was to provide a reliable and consistent characterisation procedure for recovered wood, according to its physical characteristics, such as dimensions, the presence of cracks etc. From a sample of recovered wood collected from the demolition of a wooden building in Espoo, Finland, it was found that around 30% of the total volume of material could be recovered for repurposing or remanufacturing into solid wood products, provided structural integrity can be ensured. The samples of recovered wood were relatively short compared to virgin timbers, averaging 88 cm. Further, it was determined that removing metal contaminants does not necessarily improve material recovery, because cracks, wane, warping, as well as machining the recovered wood to standard dimensions, impact material recovery the most.