bluuebunny/crossref_metadata_2025_split huggingface dataset:
Magnetically Separable Mg−Zn Ferrite Nanoparticles Synthesized Using Ocimum Basilicum Leaf Extract Potentiates Cytotoxicity: In vitro
Authors: Sharma Anjana , Aggarwal Nupur , Kumar Naveen , Singh Panwar Ranvir , Patial Payal , Kumar Sharma Nitish , Bala Kanchan , Sharma Navdeep , Tripathi Shalini , Raja Vaseem , Malhotra Saransh 
Published: September 2023

AbstractThe present manuscript portrays environmental benign, cost‐effective and energy efficient green route way to synthesize Mg−Zn ferrite nanoparticles [Mg0.05Zn0.05Fe2O4 NPs] using Ocimum Basilicum leaf extract [OBLE]. X‐ray diffraction (XRD) analysis revealed that Ocimum Basilicum leaf extract mediated Mg−Zn ferrite nanoparticles [OBLE@Mg−Zn NPs] exhibit face centred cubic crystallinity with space group
as confirmed by Rietveld refinement studies. Microstructural analysis illustrated uniform surface morphology with well interlinked grain with an average grain size of 35.6±0.12 nm. FTIR spectra showed existence of hydroxyl −OH group at 3403 cm−1 and C=C vibration at 2345 cm−1. Magnetic hysteresis loop (M−H loop) confirmed the superparamagnetic behaviour of OBLE@Mg−Zn NPs. Cytotoxic activity of OBLE@Mg−Zn NPs was carried out against breast cancer cell line MDA‐MB‐231. Dose dependent cell viability of cancerous cells depicted cytotoxic potential of OBLE@Mg−Zn NPs.
Low Energy Vibrations and Crystalline Structure of Ambroxol Hydrochloride by THz Spectroscopy and DFT Calculations
Authors: Uhlíková Tereza , Šlechtová Ivana , Koucký Jan , Kania Patrik , Rohlíček Jan , Urban Štěpán 
Published: September 2023

AbstractThe widely used drug ambroxol hydrochloride (A‐HCl), was subjected to analysis by terahertz time domain (THz‐TDS) spectroscopy and quantum chemistry calculations. The performed X‐ray measurement confirmed the C2/c crystallographic group for A‐HCl. On the contrary, the presented theoretical calculations, achieved by solid‐state density functional theory (ss‐DFT), determined the structure in the global minima on potential energy surface which belong to the Cc crystallographic group. In the frame of this symmetric group, the ss‐DFT calculations resulted in 40 vibrational normal modes up to wavenumber 110 cm−1. The three different functionals (B3LYP, PBE, and PW1PW) were applied and all of them provided similar results. In the same range of wavenumbers (10–110 cm−1) the THz spectrum was measured at two different temperatures (room and cryogenic). Thanks to the very good correspondence of the experiment and calculations in both position and intensities of the peaks, we were able to analyze each peak from percentage contributions of inter‐ and intra‐molecular movements point of view and trivial nomenclature for such complex normal modes was suggested as well.
N2 Activation and Reduction on Graphdiyne Supported Single, Double, and Triple boron Atom Catalysts: A First Principles Investigation.
Authors: Anis Insha , Amin Seerat , Rather Ghulam Mohammad , Dar Manzoor Ahmad 
Published: September 2023

AbstractFirst principles simulations were carried to investigate the activity and selectivity of single, double, and triple boron atom catalysts supported on graphdiyne (GDY) monolayer for N2 capture and reduction. Our results demonstrate that the double and triple boron atom catalysts bind and activate N2 molecule effectively with significantly large binding energies of 1.23 and 1.16 eV respectively. In depth density of states analysis revealed that build‐up of boron p states near the Fermi level promotes the N2 binding on the double and triple boron atom catalysts leading to strong overlap between boron and nitrogen p‐states. The free energy pathways for nitrogen reduction indicate very low limiting potentials of −0.41 and −0.58 V for the single and triple boron atom catalysts along the alternating pathways whereas the double boron atom catalyst is found to show a very high limiting potential of −3.29 V along the enzymatic pathway. Moreover, as compared to the single boron atom catalyst, the triple boron atom catalyst is found to be effective in suppressing the competitive hydrogen evolution reaction. Thus, we expect that the current work will lead to more investigation for design of transition‐metal free catalysts for N2 conversion to ammonia.
Synthesis, Performance and Mechanism of an Anionic Scale Inhibitor in a Salt System
Authors: Luo Yisa , Sun Xueni , Wang Jun , Shao Hui 
Published: September 2023

AbstractA novel non‐phosphorus and non‐nitrogen scale inhibitor IA‐HEMA was synthesized in the presence of only C, H and O using itaconic acid (IA) and 2‐hydroxyethyl methacrylate (HEMA) as the raw materials and hydrogen peroxide‐ascorbic acid (H2O2‐ASA) as the initiating system. The synthesis conditions were optimized with the response surface method (RSM). The results indicated that the material ratio had the largest effect on the scale inhibition rate, followed by initiator dosage, polymerization temperature and polymerization time successively. As demonstrated by the static scale inhibition experiment, the scale inhibition rate was 97.27 % when the IA‐HEMA concentration was 100 mg/L. The mechanism was explored by molecular dynamics (MD). The results indicated that IA‐HEMA was able to overcome its own distortion and adsorb on the crystal surface, and the scale inhibition performance was related to its chelating and lattice‐distortion ability, which effectively inhibited the formation and precipitation of scale. All these findings suggest that IA‐HEMA is a quite promising environmentally friendly scale inhibitor in the salt system.
A Co@C Catalyst Derived from a Cobalt‐Based Metal Organic Framework with Enhanced Activation of Peroxymonosulfate for Degradation of Organic Pollutants
Authors: Xiang Yanlei , Pan Yusong , Han Rong , Wang Yuanqing , Zhu Hongwu , Huang Run , Du Chao , Pan Chengling 
Published: September 2023

AbstractCobalt‐based catalysts are widely used as efficient activator for the activation of peroxymonosulfate (PMS). A new carbon enclosed magnetic metal cobalt (Co@C) catalyst was successfully synthesized by high‐temperature pyrolysis of cobalt‐based metal‐organic framework. The prepared Co@C catalyst demonstrated remarkable catalytic activity for the degradation of contaminants (99.9 % for tetracycline (TC) degradation within 10 min). The TC degradation efficiency could still sustain more than 99 % after three cycles. Moreover, the Co@C/PMS system exhibited great universality for the rapid removal of other dyes such as methyl orange (MO) and methylene blue (MB). The zero‐valent cobalt was engaged in the activation of the PMS and reacted with O2 to form Co2+, to make sure that there was enough Co2+ to activate PMS to generate Co3+. Simultaneously, the produced Co3+ ions extracted electrons out of
, driving a Co0/Co2+/Co3+ circulation to keep the high efficiency for rapid degradation of TC. In summary, this work offers a novel strategy to develop an effective magnetic heterogeneous catalyst to activate PMS for the elimination of difficult to degrade contaminants.
Functional Lignin‐based Polymers: Isolation, Synthetic Methods and High‐valued Applications
Authors: Shao Lishu , Liu Na , Wang Zhoujian , Zhan Peng , Zhang Lin , Wu Zhiping 
Published: September 2023

AbstractAs a major component of lignocellulosic biomass, lignin has lots of fascinating properties, such as regeneration, biocompatibility, antioxidant, hydrophilicity, unique aromatic structure, and various functional groups, which make them become interesting natural polymer raw material, and attracted more and more attention. In particular, the rich functional groups of lignin can be easily functionalized through various synthesis methods, which can endow lignin‐based polymers with new structure and function. These functional lignin‐based polymers are widely used in environmental remediation, smart hydrogel materials, catalysis, biomedical, etc. However, its various sources and types, the complex structure, relatively weak chemical reactivity, the unstable processing property, and few high value‐added products limited their practical applications. With the development of lignin varieties, modified reagent, synthesis methods, and polymerization process, many works had been published for the synthesis and application of lignin‐based polymers. In this review, the lignin isolation, modification strategies, polymerization method and process, and the promising applications were summarized and analyzed in recent years. Specially, the recent advances in the preparation of high excellent adsorbents from deconstructed lignin products are highlighted from the synthesis methods and adsorption mechanism perspective. Finally, we discussed these challenges in the green and controllable synthesis of lignin‐based polymers, and prospected their functional applications.
Syntheses of 9‐Vinylated Benzotropolones by a Sequence of Acylation, Ring‐Closing Enyne Metathesis, and Oxidation
Authors: Momm Sarah N. , Seifried Christian , Brückner Reinhard 
Published: September 2023

AbstractPrevious studies from our group revealed that 6,7‐benzannulated nona‐1,8‐diene‐5‐ones of a variety of substitution patterns undergo ring‐closing diene metatheses in the presence of the Grubbs‐II catalyst; the benzocycloheptadienones formed thereby gave benzotropolones in between one and four follow‐up steps. The present study discloses that exemplary 6,7‐benzannulated non‐1‐en‐8‐yn‐5‐ones undergo ring‐closing enyne metatheses in the presence of the Grubbs‐II catalyst; the vinylated benzocycloheptadienones formed thereby gave 9‐vinylbenzotropolones in four steps: silyl enol ether formation, Rubottom‐type oxidation, desilylation, and Dess‐Martin oxidation. The metathesis substrates were synthesized either from (ortho‐bromoaryl)ethynes with an unsubstituted sp‐carbon by a Br→Li exchange and an acylation with an H2C=CH‐containing Weinreb amide; or, they were synthesized from (ortho‐bromoaryl)ethynes with a trimethylsilylated sp‐carbon by a Br→Li→ZnHal exchange, an acylation with an H2C=CH‐containing thioester, and a desilylation.
Combined Experimental and Theoretical Insights on Selectivity of Rare Earth Elements with Tetra‐2‐ethylhexyl Diglycolamide
Authors: Mondal Soumyadip , Singh Dhruva K. , Sharma Joti N. , Musharaf Ali Sk 
Published: September 2023

AbstractA diglycolamide based extractant namely tetra‐2‐ethylhexyl diglycolamide [TEHDGA] has been synthesized and characterized for extraction of rare earths from coal fly ash (CFA). The formation rare earth‐TEHDGA complex in the organic phase was determined from slope analysis method. The same structure was further corroborated by the density functional theoretical calculation. Furthermore, DFT approach was adopted to explain the relative stability of rare earth complex with TEHDGA over other matrix elements like Fe, Ca, Al, Mg of CFA by determining their free energy of extraction. The calculated selectivity trend from the free energy of extraction is obtained after consideration of 1 : 3 stoichiometry for Europium – the representative of all rare earth elements. Thus the correct selectivity order was established from a combined experimental and density functional theoretical studies.
MOFs‐Based Nanoagents Enable Sequential Damage to Cancer‐Associated Fibroblast and Tumor Cells for Phototriggered Tumor Microenvironment Regulation
Authors: Meng Jiaqi , Bao Weier , Liu Ming , Ma Zhecheng , Tian Zhiyuan 
Published: September 2023

AbstractA composite nanoagent capable of phototriggered tumor microenvironment (TME) regulation is developed based on copper (II) metal‐organic frameworks (MOFs) with encapsulation of blebbistatin (Bb) and surface modification of fibroblast activation protein‐αtargeted peptide (Tp). Tp enables active targeting of the nanoagents to cancer‐associated fibroblast (CAF) while near‐infrared light triggers Cu2+‐to‐Cu+ photoreduction in MOFs, which brings about the collapse of MOFs and the release of Bb and Cu+. Bb mediates photogeneration of hydroxyl radicals (•OH) and therefore inhibits extracellular matrix production by inducing CAF apoptosis, which facilitates the penetration of nanoagent to deep tumor tissue. The dual‐channel generation of •OH based on Bb and the Cu+ species, via distinct mechanisms, synergistically reinforces oxidative stress in TME capable of inducing immunogenic cell death, which activates the antitumor immune response and therefore reverses the immunosuppressive TME. The synergistic antitumor phototherapy efficacy of such a type of nanoagent based on the abovementioned TME remodeling is unequivocally verified in a cell‐derived tumor xenograft model.
Cocatalysts‐Photoanode Interface in Photoelectrochemical Water Splitting: Understanding and Insights
Authors: Chen Runyu , Meng Linxing , Xu Weiwei , Li Liang 
Published: September 2023

AbstractSluggish oxygen evolution reactions on photoanode surfaces severely limit the application of photoelectrochemical (PEC) water splitting. The loading of cocatalysts on photoanodes has been recognized as the simplest and most efficient optimization scheme, which can reduce the surface barrier, provide more active sites, and accelerate the surface catalytic reaction kinetics. Nevertheless, the introduction of cocatalysts inevitably generates interfaces between photoanodes and oxygen evolution cocatalysts (Ph/OEC), which causes severe interfacial recombination and hinders the carrier transfer. Recently, many researchers have focused on cocatalyst engineering, while few have investigated the effect of the Ph/OEC interface. Hence, to maximize the advantages of cocatalysts, interfacial problems for designing efficient cocatalysts are systematically introduced. In this review, the interrelationship between the Ph/OEC and PEC performance is classified and some methods for characterizing Ph/OEC interfaces are investigated. Additionally, common interfacial optimization strategies are summarized. This review details cocatalyst‐design‐based interfacial problems, provides ideas for designing efficient cocatalysts, and offers references for solving interfacial problems.
Metastatic extradural melanoma of the lumbar spine in a cat
Authors: Fert Sabrina , River Pablo , Bondonny Laura , Cauzinille Laurent 
Published: September 2023

AbstractA 7‐year‐old neutered male Domestic shorthair cat, with a 1.5‐year history of left eye enucleation secondary to a diffuse iris malignant melanoma, was evaluated for progressive onset of pelvic limb paresis and ataxia with severe thoracolumbar hyperaesthesia and dysorexia. Neurological examination localised a lesion to the T3–L3 spinal cord segments. Magnetic resonance imaging of the thoracolumbar spine showed a well‐defined extradural T1‐weighted hyperintense non‐contrast‐enhancing mass, initially suggesting a potential haemorrhagic component. Exploratory surgery revealed a brownish extradural lumbar mass. Histologic examination concluded to a melanoma, most probably metastatic given the animal's previous medical history. This report highlights the importance of collecting a complete medical history, which can help in obtaining a preliminary differential diagnosis in cats with clinical signs of myelopathy. Although the location of this metastasis is particularly unusual both in human and veterinary medicine, making optimal treatment challenging for neurosurgeon, our increased understanding of immune and tumour cell biology during the past decade is likely to improve the future treatments of feline melanoma and its metastases.
California condor poisoned by lead, not copper, when both are ingested: A case study
Authors: Finkelstein Myra E. , Glucs Zeka E. , Bakker Victoria J. , Welch Alacia , Doblar Brook , Herman Alex , Fox Monica , Ryan Daniel , Clark Michael , Fielding Katharine Rose , David Chandra , Sears Deborah 
Published: September 2023

AbstractLead poisoning from feeding on carcasses shot with lead‐based ammunition is a well‐known threat to wildlife. Thus, nonlead (e.g., copper‐based) ammunition is promoted as a safe alternative. We present a unique situation of a male California condor (Gymnogyps californianus) discovered with both a lead fragment and a copper bullet in his digestive tract simultaneously. We show that ingestion of a copper bullet did not result in elevated blood copper concentrations, while ingestion of a lead fragment contributed to lead toxicity. Our findings can inform nonlead ammunition outreach efforts by demonstrating that ingestion of a copper‐based bullet did not result in the poisoning of a California condor.
Synthesis, Structure and Physical Properties of the Sodium‐Rich Phosphidogermanate Na8GeP4
Authors: Botta Manuel , Zeitz Sabine , Fässler Thomas F. 
Published: September 2023

AbstractSodium ion conductor materials hold promise to be an affordable substitute for ever growing lithium demand. To achieve high ionic conductivity in all‐solid state ion conductor materials, fundamental understanding of the atomic structure of the materials as well as the structure‐property relationship are basic prerequisites. It has been recently shown that phosphide‐based materials such as the superionic conductor Li9AlP4 or the lithium‐rich Li14SnP6 show great ionic conductivities what makes them promising candidates for solid electrolyte materials. Here, we present the investigation of the sodium rich phase Na8GeP4 that reveals a similar structure if compared to the lithiated phases. Na8GeP4 is synthesized via a ball‐milling procedure and a subsequent annealing process. Crystallographic investigation by Rietveld method shows that Na8GeP4 crystallizes in the cubic space group Fd
m (no. 227) with a cell parameter of a=13.4230 Å at 298 K. While it shares many structural motifs of Li8GeP4, it is not isotypic but crystallizes in the Na8SnSb4 structure type. Impedance spectroscopy as well as density functional theory calculations reveal that Na8GeP4 is a good electronic conductor with a band gap of 1.9 eV.
Analysis of vibration and critical buckling load of porous functionally graded material rectangular nanoplates under thermo‐mechanical loading
Authors: Wang Weibin , Teng Zhaochun 
Published: September 2023

AbstractBased on Eringen's nonlocal elastic theory, the vibration characteristics and critical buckling load of porous functionally graded rectangular nanoplates under thermomechanical load are studied. The material properties of porous FGM nanoplates are characterized by Voigt mixing power rate and arbitrarily distributed porous model, and the correlation between material and temperature is further considered, the temperature distribution along with the thickness direction is uniform. The numerical solution of the vibration and critical buckling loads of porous functionally graded material (FGM) rectangular nanoplates under thermo‐mechanical loading are investigated using the numerical solution method‐differential transformation method (DTM), and the governing differential equations are established in the classical plate theory and Hamilton system. The effects of boundary conditions, nonlocal parameters, gradient index, temperature rise, porosity, compression load, and aspect ratio on the vibration and critical buckling load of porous FGM nanoplates under thermo‐mechanical loading effects are mainly investigated utilizing arithmetic examples.
Integrating by parts at finite density
Authors: Österman Juuso , Schicho Philipp , Vuorinen Aleksi 
Published: September 2023

Abstract
Both nonzero temperature and chemical potentials break the Lorentz symmetry present in vacuum quantum field theory by singling out the rest frame of the heat bath. This leads to complications in the application of thermal perturbation theory, including the appearance of novel infrared divergences in loop integrals and an apparent absence of four-dimensional integration-by-parts (IBP) identities, vital for high-order computations. Here, we propose a new strategy that enables the use of IBP techniques in the evaluation of Feynman integrals, in particular vacuum or bubble diagrams, in the limit of vanishing temperature T but nonzero chemical potentials μ. The central elements of the new setup include a contour representation for the temporal momentum integral, the use of a small but nonzero T as an IR regulator, and the systematic application of both temporal and spatial differential operators in the generation of linear relations among the loop integrals of interest. The relations we derive contain novel inhomogeneous terms featuring differentiated Fermi-Dirac distribution functions, which severely complicate calculations at nonzero temperature, but are shown to reduce to solvable lower-dimensional objects as T tends to zero. Pedagogical example computations are kept at the one- and two-loop levels, but the application of the new method to higher-order calculations is discussed in some detail.
Quantum effects of the conformal anomaly in a 2D model of gravitational collapse
Authors: Mottola Emil , Chandra Mani , Manca Gian Mario , Sorkin Evgeny 
Published: September 2023

Abstract
The macroscopic effects of the quantum conformal anomaly are evaluated in a simplified two-dimensional model of gravitational collapse. The effective action and stress tensor of the anomaly can be expressed in a local quadratic form by the introduction of a scalar conformalon field φ, which satisfies a linear wave equation. A wide class of non-vacuum initial state conditions is generated by different solutions of this equation. An interesting subclass of solutions corresponds to initial states that give rise to an arbitrarily large semi-classical stress tensor $$ \left\langle {T}_{\mu}^{\nu}\right\rangle $$

T
μ
ν

on the future horizon of the black hole formed in classical collapse. These lead to modification and suppression of Hawking radiation at late times after the collapse, and potentially large backreaction effects on the horizon scale due to the conformal anomaly. The probability of non-vacuum initial conditions large enough to produce these effects is estimated from the Gaussian vacuum wave functional of φ in the Schrödinger representation and shown to be $$ \mathcal{O} $$
O
(1). These results indicate that quantum effects of the conformal anomaly in non-vacuum states are relevant for gravitational collapse in the effective theory of gravity in four dimensions as well.
Line defects in fermionic CFTs
Authors: Giombi Simone , Helfenberger Elizabeth , Khanchandani Himanshu 
Published: September 2023

Abstract
We study line defects in the fermionic CFTs in the Gross-Neveu-Yukawa universality class in dimensions 2 < d < 4. These CFTs may be described as the IR fixed points of the Gross-Neveu-Yukawa (GNY) model in d = 4 − ϵ, or as the UV fixed points of the Gross-Neveu (GN) model, which can be studied using the large N expansion in 2 < d < 4. These models admit natural line defects obtained by integrating over a line either the scalar field in the GNY description, or the fermion bilinear operator in the GN description. We compute the beta function for the defect RG flow using both the epsilon expansion and the large N approach, and find IR stable fixed points for the defect coupling, thus providing evidence for a non-trivial IR DCFT. We also compute some of the DCFT observables at the fixed point, and check that the g-function associated with the circular defect is consistent with the g-theorem for the defect RG flow.