bluuebunny/crossref_metadata_2025_split huggingface dataset:
Computationally Guided Liquid Crystal‐Based Competitive Binding Sensing Platform for Optical Detection of Spike Protein
Authors: Ghaiedi Homa , Pandey Shubham , Ezendu Sophia , Szilvási Tibor , Nayani Karthik 
Published: January 2025

AbstractA liquid crystal (LC)‐based sensing platform for the rapid optical detection of SARS‐CoV‐2′s spike protein's receptor binding domain (RBD) domain is introduced. This platform utilizes a thermotropic LC, hosted on metal‐cation decorated substrates, onto which the spike protein can competitively bind. Density functional theory (DFT) calculations guide the experiments that reveal a homeotropic‐to‐planar transition in the LCs upon exposure to SARS‐CoV‐2 spike‐decorated yeast, providing a basis for sensitive virus detection. The sensor's reversibility/specificity is confirmed through antibody‐induced orientation recovery of the LCs initial orientation. Strikingly, the sensor can detect ≈2000 copies of the spike protein per mL, which is well below the typical concentration of the virus in the saliva of an infected human (104 copies per mL)‐ revealing the practical applicability of the sensor. More broadly, it describes the design principles of the DFT‐guided LC‐based competitive binding platform for the detection of previously unknown pathogens for which antibody‐based detection mechanisms may not be readily available.
Controlling Catalyst Speciation to Achieve Room Temperature Pd‐Catalyzed Aminations with Aryl and Heteroaryl Chlorides
Authors: Rodriguez Moreno Mariur , Setelin Mary L. , Hansen Joshua D. , Corey James L. , Noble Kirt L. , Stillwell Lillian R. , Angell Emily , Stubbs Olivia A. , Kumawat Jugal , Muñoz Gomez Carlos S. , Smith Stacey J. , Ess Daniel H. , Michaelis David J. 
Published: January 2025

AbstractThe amination of aryl halides with palladium catalysts (Buchwald‐Hartwig amination) is a widely used transformation in synthetic and drug discovery chemistry. In this report, we demonstrate that a monometallic 2‐phosphinoimidazole Pd catalyst exhibits comparable or enhanced reactivity when compared to all ligands screened for room temperature amination of aryl chlorides with secondary amines. The di‐tert‐butylphosphine derivative showed extremely high reactivity while the di‐isopropyl variant led to almost complete loss of catalytic activity. Computational and experimental mechanistic and kinetic studies indicate that a monometallic Pd structure rather than a bimetallic Pd structure is key to fast catalysis. The di‐tert‐butylphosphine ligand has fast catalysis because it thermodynamically disfavors the formation of a much less active bimetallic Pd complex. A wide substrate scope is demonstrated for the arylation of secondary amines with aryl chlorides using our new catalyst system.
Toward Sustainable Non‐Emitting Asphalts: Understanding Diffusion–Adsorption Mechanisms of Hazardous Organic Compounds
Authors: Hu Mingjun , Lyu Lei , Pahlavan Farideh , Han Peixuan , Sun Daquan , Fini Elham H. 
Published: January 2025

AbstractAdvancing sustainable materials requires addressing their environmental impacts, particularly emissions. This study contributes to the development of sustainable, non‐emitting asphalt by providing a detailed understanding of the diffusion and adsorption behaviors of hazardous organic compounds (HOCs) emitted from asphalt. Using molecular simulations and quantum analysis, it is investigated how the diffusion and adsorption characteristics of sulfur‐ and oxygen‐containing HOCs change as aging progresses in asphalt. The results show that oxidation reduces the diffusion rate of HOCs and increases their adsorption energy. Dispersion forces and electrostatic attractions are key mechanisms stabilizing HOCs within the asphalt matrix. As oxidation progresses, hydrogen bonding and polar interactions between asphaltenes and highly polar HOCs become dominant. Among the asphalt components, asphaltenes, followed by resins, have the most significant impact on HOC binding. Additionally, non‐aromatic HOCs exhibit higher diffusion rates than aromatic HOCs. These findings provide crucial insights into the emission mechanisms of asphalt over its service life and offer guidance for designing future, sustainable, emission‐free asphalts. By reducing harmful emissions, this research contributes to pollution control, improved air quality, and the broader goal of sustainable pavement development.
Effect of Ti Doping on the Structural, Electronic, Optical and Thermoelectric Properties of ZrO2: A Systematic DFT Approach
Authors: Jawad Muhammad , Azam Sikander , Rahman Amin Ur , Mirza Shafaat Hussain , Amin Noor ul , Shakoor Abdul , Faizan Muhammad 
Published: January 2025

AbstractIn this work, the density functional theory (DFT) calculations in wien2k code to investigate the effect of (Titanium) Ti doping (25% and 50%) in ZrO2 is utilized. The negative values of the Ef, i.e., −2.14, −3.42 and −2.31 as well as energy versus volume curves show the stability of pure, 25% and 50% doped ZrO2. From band structure and density of states results it is confirmed that upon doping Ti, the band gap of ZrO2 become direct from indirect and reduces from 3.10 eV to 1.26(25% doped)/1.16(50% doped). The optical investigations reveal that incorporation of Ti improved the optical properties significantly, which show the significance of these materials for optoelectronic device applications. The thermoelectric properties are investigated using the Boltzmann transport theory. The Seebeck coefficient, electronic conductivity, thermal conductivity, power factor and figure of merit is calculated. The obtained results show that the under study compounds are best candidates for different thermoelectric applications.
An Assessment of Blended Short Loop Recycled Graphite Electrodes Using X‐Ray Micro‐Computed Tomography
Authors: Scott Sean , Du Wenjia , Horwood Rosie , Lei Chunhong , Shearing Paul , Abbott Andrew P. 
Published: January 2025

AbstractWith various battery directives necessitating the composition of recycled electrode materials this study manufactures anodes containing various ratios of pristine and reclaimed graphite from end‐of‐life (EOL) cells. Two approaches that can be used to delaminate graphite are using ultrasonication (USD) and simple water delamination (WD). X‐ray micro‐computed tomography is used to characterize the graphite particles and show that particle fracturing is evident with both methods, but key structural metrics such as particle radius and diffusivity varied significantly. It is shown that blending 20% recovers material with 80% pristine graphite causes no statistically significant difference in the performance of the cells. This suggests that recycling anode materials can be achieved without significant post‐processing required. For WD anode material, the spherical graphite particles are maintained, whereas USD significantly changes the morphology and produces a large amount of “needle‐like” particles. Using 100% reclaimed anode material causes the performance of the cell to decrease to 279 mAh g−1 for WD material and 254 mAh g−1 for USD graphite. The use of “blended” electrodes using WD graphite and pristine material creates electrodes with a comparable Li+ flux and electrochemical performance to a pristine graphite reference of 300–315 mAh g−1.
Tailoring the Electron and Phonon Transport in Metavalently Bonded GeTe by Stepwise Doping
Authors: Liu Ming , Guo Muchun , Yang Yuxuan , Dong Xingyan , Lyu Haiyan , Lai Yingda , Zhang Yang , Zhu Yuke , Wu Hao , Guo Fengkai , Liu Zihang , Cai Wei , Wuttig Matthias , Wu Haijun , Yu Yuan , Sui Jiehe 
Published: January 2025

AbstractThe intertwining between thermal and electrical transport poses significant challenges to enhancing thermoelectric performance. Chemical doping with a single element often can optimize one of the parameters yet may deteriorate others, restricting the upper limit of ZT achievable. Multi‐element doping can address this interdependence, allowing for simultaneous optimization of electrical and thermal properties. However, a clear selection rule for multiple dopants remains unclear. Here, a stepwise strategy is shown to improve the thermoelectric performance of metavalently bonded GeTe by enhancing density‐of‐states effective mass, increasing carrier mobility, and reducing thermal conductivity. These effects are realized by continuously introducing band convergence, lattice plainification, and structural defects. Specifically, band convergence is achieved by Cd doping to reduce the energy offset between light and heavy bands. The lattice plainification is enabled by filling Ge vacancies with Cu, which improves carrier mobility. Lastly, the lattice thermal conductivity is reduced via increasing phonon scattering by point defects caused by Pb doping and nanoprecipitates associated with all these dopants. Consequently, a peak ZT of 2.2 at 773 K and an average ZTave of 1.27 within 300–773 K are realized in Ge0.86Pb0.1Cd0.04Te‐2%Cu2Te. This work provides a synergistic strategy to modulate electron and phonon transport in metavalently bonded materials.
Boosting the Mechanical Stability and Power Output of Intrinsically Stretchable Organic Photovoltaics with Stretchable Electron Transporting Layer
Authors: Bae Yurim , Park Sang Ah , Kim Sungryong , Lim Haeryang , Kim Jeongsu , Ye Long , Park Taiho 
Published: January 2025

AbstractIntrinsically stretchable organic photovoltaics (IS‐OPVs) are emerging as power sources for wearable technologies, enabling seamless integration into flexible and stretchable systems. A key feature of IS‐OPVs is the potential for increased power output as the photoactive area expands during stretching. However, current mechanical performance and stability still fall short of meeting the demands for practical applications. To overcome this limitation, the study introduces, for the first time, a polymer:gel blend system as a highly stretchable electron transporting layer (ETL), which significantly enhances both the power output and mechanical stability of IS‐OPVs. This novel ETL plays a pivotal role in dissipating mechanical stress and protecting the brittle underlying layers. By incorporating this stretchable ETL, the device stretchability is reinforced by introducing the stretchable ETL, thereby maintaining the initial power conversion efficiency under 20% strain. As a result, the maximum power output substantially increases by 23%, from 0.28 to 0.35 mW, under large strain, while devices with conventionally brittle ETLs caused a 33% reduction in power output. This study thus offers a pathway toward durable and efficient stretchable photovoltaics.
Supramolecular Gels With Controllable Degradation for Suppressing Tumor Recurrence and Relieving Postoperative Pain
Authors: Lin Jiangtao , Liu Bin , Wang Quan , Duan Yi , Qiu Yijie , Wu Qi , Wang Qi , Dong Yi , Fu Hao , Wang Xinyue , Duan Yourong 
Published: January 2025

ABSTRACTPostoperative pain and tumor recurrence are critical challenges following malignant tumor resection. To address these issues, we developed a supramolecular gel delivery system loaded with ropivacaine microcrystals (RopC Gel). Using PEG400 as the solvent, we successfully screened and identified matrix materials capable of forming supramolecular hydrogels through a heating–cooling process. By strategically leveraging the hydrophilic and hydrophobic properties of the gel matrix, we controlled its mechanical strength and degradation rate by adjusting the ratio of hydrophilic to hydrophobic components, resulting in a degradable, injectable, and self‐healing gel delivery system. In both rat plantar incision and mouse tumor resection pain models, RopC Gel provided long‐lasting analgesia for up to 5 days. Notably, tumor‐resected mice treated with RopC Gel demonstrated extended survival and slower tumor progression. Further in vitro and in vivo experiments revealed that RopC Gel affects mitochondrial function by promoting the accumulation of reactive oxygen species in tumor cells, inducing pyroptosis, stimulating immunogenic cell death (ICD), and activating anti‐tumor immune responses. This work offers an innovative solution for postoperative tumor resection management. Additionally, the controllable degradation properties outlined in this study provide an efficient strategy for the controlled release of multiple drugs, with the potential for widespread clinical applications.
Planum Temporale Asymmetries in Primates: A Comparative Study in Great Apes and Monkeys
Authors: Achorn Angela M. , Mulholland Michele M. , Cox Chelsea M. , Phillips Kimberley A. , Bennett Allyson J. , Pierre Peter J. , Sherwood Chet C. , Schapiro Steven J. , Hopkins William D. 
Published: January 2025

ABSTRACTObjectivesMost human brains exhibit left hemisphere asymmetry for planum temporale (PT) surface area and gray matter volume, which is interpreted as cerebral lateralization for language. Once considered a uniquely human feature, PT asymmetries have now been documented in chimpanzees and olive baboons. The goal of the current study was to further investigate the evolution of PT asymmetries in nonhuman primates.Materials and MethodsWe measured PT surface area in chimpanzees (Pan troglodytes, n = 90), bonobos (Pan paniscus, n = 21), gorillas (Gorilla gorilla, n = 34), orangutans (Pongo spp., n = 33), olive baboons (Papio anubis, n = 105), rhesus macaques (Macaca mulatta, n = 144), and tufted capuchins (Sapajus apella, n = 29) from magnetic resonance imaging scans.ResultsOur findings reveal significant leftward biases in PT surface area among chimpanzees, gorillas, olive baboons, rhesus macaques, and capuchins. We did not find significant population‐level asymmetries among orangutans and bonobos, which could be due, in part, to small sample sizes. We also detected significant age effects for rhesus macaques only, and no significant sex effects for any species.DiscussionThe observation of a population‐level leftward bias for PT surface area among not only hominids (chimpanzees and gorillas), but also two cercopithecoids (olive baboons and rhesus macaques) and one platyrrhine (tufted capuchins) suggests that PT lateralization was likely present in some early anthropoid primate ancestors and relatives. This provides further evidence that human brains have since undergone changes to the size and connectivity of the PT in response to selection for the cognitive processes needed to support the evolution of language and speech.
Elemental Germanium Activation and Catalysis Enabled by Mechanical Force
Authors: Guo Guangqing , Zhou Jie , He Xiaochun , Li Na , Lin Nan , Zhang Xuemei , Lian Zhong 
Published: January 2025

AbstractIn the realm of materials science and chemical industry, germanium emerges as a strategic resource with distinctive properties that extend its applicability beyond traditional electronics and optics into the promising field of chemical catalysis. Despite its significant role in advanced technological applications, the potential of elemental germanium as a catalyst remains unexplored. Leveraging recent developments in mechanochemistry, this study introduces a groundbreaking approach to activate elemental germanium via mechanical force, facilitating the Reformatsky reaction without the reliance on external reducing agents. Meanwhile, we have also demonstrated, for the first time, the catalytic activity of elemental germanium, successfully achieving this through the bromoalkylation of alkenes. These achievements mark a significant advancement in the field of catalysis and open up a new promising avenue for both academic research and industrial applications.
Fluorescent Macrocyclic Arenes: Synthesis and Applications
Authors: Han Xiao‐Ni , Han Ying , Chen Chuan‐Feng 
Published: January 2025

AbstractFluorescent macrocyclic arenes have attracted increasing interest in macrocyclic and supramolecular chemistry due to their exceptional photophysical properties and versatile applications. Classical macrocyclic arenes modified with fluorescent groups at the upper or bottom rims have long provided valuable platforms across various fields. Recently, a large number of novel fluorescent macrocyclic arenes directly composed of polycyclic aromatic or heteroaromatic building blocks including naphthalene, anthracene, tetraphenylethene, pyrene, fluorene, carbazole, acridan, phenothiazine, coumarin, triphenylamine, benzothiadiazole and so on, have been reported, and they have shown specific fluorescent property, and also exhibited broad applications in molecular recognition, sensing, bioimaging and functional materials. In this review, we focus on the recent advances in the synthesis and applications of fluorescent macrocyclic arenes containing polycyclic aromatic or heteroaromatic skeletons emerged in the past decade. By categorizing these fluorescent macrocyclic arenes based on the different building blocks, this review provides a comprehensive summary of their synthesis, properties and applications.
CO Adsorption on a Single‐Atom Catalyst Stably Embedded in Graphene
Authors: Perilli Daniele , Chesnyak Valeria , Ugolotti Aldo , Panighel Mirco , Vigneri Stefano , Armillotta Francesco , Naderasli Pardis , Stredansky Matus , Schied Monika , Lacovig Paolo , Lizzit Silvano , Cepek Cinzia , Comelli Giovanni , Brune Harald , Africh Cristina , Di Valentin Cristiana 
Published: January 2025

AbstractConfined single metal atoms in graphene‐based materials have proven to be excellent catalysts for several reactions and promising gas sensing systems. However, whether the chemical activity arises from the specific type of metal atom or is a direct consequence of the confinement itself remains unclear.
Halogenated Trityl Cations as Easy‐to‐Access Super Electrophiles
Authors: Schlögl Johanna , Brosius Amelie L. , Toraman Ahmet N. , Wiesner Anja , Steinhauer Simon , Müller Carsten , Riedel Sebastian 
Published: January 2025

AbstractHerein, we present the easy‐to‐access synthesis of the perfluorotrityl cation (15F+) with commercial GaCl3 and the further functionalization of the para‐fluorine atoms of 15F+ via halodefluorination using trimethylsilyl halides TMSX (X=Cl, Br). This gives access to equally reactive halogenated trityl derivatives (p‐3Cl12F+ and p‐3Br12F+), which can be handled at room temperature. The impact of the para‐exchange on the electronic structure is determined by NMR and UV/Vis spectroscopy. Finally, the new synthons′ high hydride ion affinities are demonstrated computationally and experimentally by hydride abstraction from the short‐chain, linear alkanes n‐pentane and n‐butane.
Highly Aging‐Resistant Polybutadiene Rubber Doped With High‐Loading Antioxidant‐Loaded Titanium Carbide
Authors: Han Long , Xu Mengmeng , Wang Hairui , Zhang Hongyu , Hua Jing , Zong Chengzhong 
Published: January 2025

ABSTRACTThe loading of antioxidants onto inorganic fillers is a vital method for preventing the migration of rubber antioxidants. However, the loading rate is not ideal, which has been a persistent problem for scholars in this field. In this work, the mussel‐based strategy was used to coat titanium carbide (Ti3C2) surfaces with polydopamine (PDA). The amino group on the antioxidant 4‐aminodiphenylamine (RT) is opened with the epoxy group on the silane coupling agent KH560, while the phenol hydroxyl group of PDA condenses with the silanol group on KH560 to prepare titanium carbide‐supported antioxidant molecules (Ti3C2‐RT). The layered Ti3C2 dispersed in the matrix material not only effectively prevents oxygen from entering, but also provides a large specific surface area for the supported antioxidant. At the same time, the introduction of high‐functionality polyamines and silane coupling agents creates conditions for the preparation of inorganic fillers with high loading rates of antioxidants. The loading rate of Ti3C2‐RT was evaluated by TGA, and the mass fraction of antioxidant RT on Ti3C2‐RT was approximately 16.5%, which means that it has the highest loading rate in the field of inorganic fillers loaded with antioxidants. In addition, the mechanical properties of polybutadiene rubber before and after aging were also studied. The test results show that the new antioxidant Ti3C2‐RT has good anti‐aging effect and can effectively prevent antioxidant precipitation. Therefore, compared to organic antioxidants, the supported antioxidant Ti3C2‐RT has a longer ability to scavenge free radicals, resulting in a longer service life of rubber products.
Naphthalimide and Carbazole Based Mechanochromic Molecular Dyads and Triads for Selective Lysosome Imaging
Authors: Munthasir Akkarakkaran Thayyil Muhammed , Rani Poonam , Dhanalakshmi Pandi , Geremia Silvano , Hickey Neal , Thilagar Pakkirisamy 
Published: January 2025

AbstractIn this study, we report the design and development of a stable fluorescent probe that is selectively localized in the cytosol of Hela cells. We designed two probes, 1 and 2, with D‐π‐A (carbazole (Cbz)‐vinyl‐naphthalimide (NPI)) and A‐π‐D‐π‐A (NPI‐vinyl‐Cbz‐vinyl‐NPI) architecture, respectively. Probes 1 and 2 exhibit broad photoluminescence (PL) spectra ranging from green (550 nm) to far‐red (800 nm) in solutions and aggregated states. In the solid‐state, the PL of these probes shows a bathochromic shift, which can be attributed to intermolecular interactions. In a water‐rich medium, Probe 1, with a single NPI moiety, shows aggregation‐caused quenching (ACQ) but retains a moderate quantum yield of 13.7 % (Φsoln=61.4 %). On the other hand, probe 2, with two NPI units, showed aggregation‐induced enhanced emission AIEE, where the PLQY is increased nearly 4 times (Φsoln=3.5 %, Φagg=12.8 %). In‐vitro cell studies revealed that these probes are non‐toxic and effectively stain cells in green and red channels. Notably, Probe 1 demonstrated excellent cellular uptake and selectivity for lysosome, with a Pearson overlap coefficient of 0.91.
Towards a Platform Chromatography Purification Process for Adeno‐Associated Virus (AAV)
Authors: Bogdanovic Alexandra , Donohue Nicholas , Glennon Brian , McDonnell Susan , Whelan Jessica 
Published: January 2025

ABSTRACTAdeno‐associated virus (AAV) is a versatile viral vector technology that can be engineered for specific functionality in vaccine and gene therapy applications. One of the major challenges in AAV production is the need for a GMP‐ready platform‐based approach to downstream processing, as this would lead to a standardized method for multiple products. Chromatography has huge potential in AAV purification, as it is a scalable method that would enable manufacturing to a high degree of purity, potency, and consistency. Multiple factors need to be considered when developing a chromatography platform, including the chromatography type, format, and mode of operation, along with other commercial considerations that have not been comprehensively reviewed until now. In addition to chromatography factors, this review will also consider the current understanding of AAV characteristics: this will include net surface charge, structural properties, and size, as well as their interactions with metal ions or receptors, and how this impacts the development of a chromatography platform.