bluuebunny/crossref_metadata_2025 huggingface dataset:
Ab Initio‐Based Study on Atomic Ordering in (Ba, Sr) TiO3
Authors: Dimou Aris , Biswas Ankita , Grünebohm Anna
Published: December 2023

Solid solutions and nanostructures based on – are of high technological importance. However, there are gaps in knowledge on the impact of atomic ordering on local polarization, phase stability, and field‐induced switching. Herein, density functional theory and molecular dynamics simulations are combined to investigate the impact of Sr concentration and atomic ordering on the structural and ferroelectric properties of (Ba, Sr). On one hand, the macroscopic structural properties are rather insensitive to atomic ordering. On the other hand, the Curie temperature and polarization differ by 9% and 17% for different Sr distribution, respectively. Local ordering of Sr furthermore induces preferential polarization directions and influences the relative stability of the three ferroelectric phases.
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight
Authors: Adhaduk Krishna , Yadav Sunil , Kumar Deepak
Published: December 2023

Linearly conjugated systems in organic chemistry reveal the intriguing relationship between structure and electronic properties. Such systems, characterized by alternating single and multiple bonds, possess unique electronic traits with practical applications in organic electronics. Carbon‐bridged oligophenylenevinyles (COPVs) are promising candidates for enhanced charge transport. However, their synthesis efficiency poses challenges. Heteroatom substitution, particularly BN dative bonding, enhances stability without compromising electronic properties. DFT calculations performed on Carbon‐bridged naphthylmethyl vinylenes (CNMVs) and Boron and carbon bridged quinolylmethyl vinylenes (BQMVs) reveal altered absorption and vibrational behaviors due to BN substitution. Hirshfeld charge analysis and dual descriptor assessment highlight modified electrophilic and nucleophilic regions, showcasing adaptability in functional groups. BN substitution also resulted in a notable decrease in the HOMO–LUMO gap of both CNMV1 and CNMV2. In CNMV1, the HOMO–LUMO gap dropped from 3.75 to 3.37 eV, and in CNMV2, the HOMO–LUMO gap narrowed from 3.16 to 2.80 eV. This research explores the structural and electronic aspects of conjugated molecules, emphasizing the potential of heteroatom substitution for tailored applications in organic electronics.
Nonfragile security control for time‐varying cyber‐physical systems operating over multipath networks
Authors: Di Jianying , Tan Cheng
Published: December 2023

The main focus of this article is to explore the finite‐time stabilization of time‐varying cyber‐physical systems (CPS) that are operating over multipath networks and under random denial‐of‐service (DoS) attacks. In contrast to prior studies, we present a set of necessary and sufficient conditions for achieving finite‐time stability in the closed‐loop model of CPS operating over single‐path network. Notably, this equivalent conditions are established based on the analysis of the state transition matrix (STM). Additionally, we utilized auxiliary systems to study more general CPS operating over multipath networks and obtained a sufficient condition based on STM. Finally, we address a sufficient condition based on the Lyapunov function and introduce a linear matrix inequality (LMI)‐based approach that facilitates the computation of nonfragile controllers. The effectiveness of the developed theoretical results is verified through a stock investment model.
Properties of the full random‐effect modeling approach with missing covariate data
Authors: Nyberg Joakim , Jonsson E. Niclas , Karlsson Mats O. , Häggström Jonas
Published: December 2023

During drug development, a key step is the identification of relevant covariates predicting between‐subject variations in drug response. The full random effects model (FREM) is one of the full‐covariate approaches used to identify relevant covariates in nonlinear mixed effects models. Here we explore the ability of FREM to handle missing (both missing completely at random (MCAR) and missing at random (MAR)) covariate data and compare it to the full fixed‐effects model (FFEM) approach, applied either with complete case analysis or mean imputation. A global health dataset (20 421 children) was used to develop a FREM describing the changes of height for age Z‐score (HAZ) over time. Simulated datasets (n = 1000) were generated with variable rates of missing (MCAR) covariate data (0%‐90%) and different proportions of missing (MAR) data condition on either observed covariates or predicted HAZ. The three methods were used to re‐estimate model and compared in terms of bias and precision which showed that FREM had only minor increases in bias and minor loss of precision at increasing percentages of missing (MCAR) covariate data and performed similarly in the MAR scenarios. Conversely, the FFEM approaches either collapsed at 70% of missing (MCAR) covariate data (FFEM complete case analysis) or had large bias increases and loss of precision (FFEM with mean imputation). Our results suggest that FREM is an appropriate approach to covariate modeling for datasets with missing (MCAR and MAR) covariate data, such as in global health studies.
Dealing with time‐dependent exposures and confounding when defining and estimating attributable fractions—Revisiting estimands and estimators
Authors: Steen Johan , Morzywołek Paweł , Van Biesen Wim , Decruyenaere Johan , Vansteelandt Stijn
Published: December 2023

The population‐attributable fraction (PAF) is commonly interpreted as the proportion of events that can be ascribed to a certain exposure in a certain population. Its estimation is sensitive to common forms of time‐dependent bias in the face of a time‐dependent exposure. Predominant estimation approaches based on multistate modeling fail to fully eliminate such bias and, as a result, do not permit a causal interpretation, even in the absence of confounding. While recently proposed multistate modeling approaches can successfully eliminate residual time‐dependent bias, and moreover succeed to adjust for time‐dependent confounding by means of inverse probability of censoring weighting, inadequate application, and misinterpretation prevails in the medical literature. In this paper, we therefore revisit recent work on previously proposed PAF estimands and estimators in settings with time‐dependent exposures and competing events and extend this work in several ways. First, we critically revisit the interpretation and applied terminology of these estimands. Second, we further formalize the assumptions under which a causally interpretable PAF estimand can be identified and provide analogous weighting‐based representations of the identifying functionals of other proposed estimands. This representation aims to enhance the applied statistician's understanding of different sources of bias that may arise when the aim is to obtain a valid estimate of a causally interpretable PAF. To illustrate and compare these representations, we present a real‐life application to observational data from the Ghent University Hospital ICUs to estimate the fraction of ICU deaths attributable to hospital‐acquired infections.
Two Olefin‐Linked Conjugated Microporous Polymers with Good Stability and Porosity for Carbon Dioxide Uptake
Authors: Cheng Guiqing , Han Yuxi
Published: December 2023

Conjugated microporous polymers (CMPs) are a novel kind of porous polymers with high‐conjugated and micro‐pore skeleton, achieving various functions. Due to the diversity of reactions and variety of building blocks, many synthetic methods have been used for the development of CMPs. Here, we have designed two olefin‐linked OL‐CMPs via the aldol condensation under solvothermal conditions. Both OL‐CMPs showed high porosity and excellent stability. A high surface area of OL‐CMP‐1 was up to 945 m2 g−1 and micropore size was observed at 0.92 nm. The OL‐CMP‐1 and OL‐CMP‐2 indicated good carbon dioxide capture owing to their micropore skeleton and rich heteroatoms via the weak interaction.
Temperature Dependent Solubility and Catalytic behaviour of K2CO3 and Na2CO3 during Transesterification of Calophyllum Inophyllum Oil and its Fuel Properties
Authors: Rajagopalachar Sreekanth
Published: December 2023

The current work is focused on the solubility and catalytic behaviour of K2CO3, and Na2CO3 during the synthesis of biodiesel from Calophyllum Inophyllum oil (CIO) in methanol. The solubility of K2CO3, and Na2CO3 in methanol is not straight forward, as both form their respective methoxides and bicarbonates on solubility in methanol. Therefore to understand catalytic behaviour of both carbonates, it is essential to estimate sodium and potassium methoxides, and bicarbonates formed at different temperatures. In this regard, the catalytic behaviour of both carbonates was studied between 50 °C to 65 °C. Therefore, solubility behaviour of both carbonates explored during the synthesis of biodiesel from CIO by transesterification process. At higher temperature, the concentration of potassium and sodium methoxides decreased and their bicarbonate concentration increased. This solubility behaviour found to be more useful to differentiate homogeneous and heterogeneous catalytic route for biodiesel synthesis. At higher temperature, 65 °C, K2CO3, and Na2CO3 exhibited heterogeneous catalytic behaviour, but Na2CO3 showed relatively higher heterogeneous catalytic behaviour as it form higher concentration of insoluble sodium bicarbonate. Therefore, Na2CO3 could be a better heterogeneous catalyst for biodiesel synthesis at higher temperatures, 65 °C, as it produces low concentration of sodium methoxide which is an advantage from post biodiesel treatment standpoint.
Exploration of N‐Tetra‐Substituted Imidazoles as Effective Agents To Counteract Gastric Cancer Cell Viability: Synthesis and Biological Evaluation
Authors: Ganesh Bharathi Hassan , Aruchamy Baladhandapani , Ramani Prasanna , Zara Susi , Carradori Simone , D'Agostino Silvia , Mathew Bijo
Published: December 2023

The tetra‐substituted imidazole offers more possibilities for modification and functionalization, allowing for fine‐tuning of the compound‘s biological activity. The substituents attached to the imidazole ring can be strategically chosen to introduce specific functional groups, steric effects, or electronic properties, thereby influencing the compound‘s overall bioactivity. An efficient one‐pot synthesis of 2,4,5‐tri and 1,2,4,5‐tetrasubstituted imidazoles was performed, which involves benzyl (1,2‐diphenylethane‐1,2‐dione), N‐methyl pyrrole‐2‐carboxaldehyde, appropriate primary amine, ammonium acetate, and iodine as a catalyst. The N‐alkylation on the imidazole was performed to introduce alkyl chains. All six synthesized compounds were purified, characterized using spectroscopic techniques, and tested against the primary Human Gingival Fibroblasts (HGFs) and AGS gastric adenocarcinoma cell line to assess their effect on cell viability. All the tested molecules displayed a low percentage of dead cells >50 μM on HGFs; compounds 1‐butyl‐2‐(1‐methyl‐1H‐pyrrol‐2‐yl)‐4,5‐diphenyl‐1H‐imidazole (5b) and 2‐(1‐methyl‐1H‐pyrrol‐2‐yl)‐1‐pentyl‐4,5‐diphenyl‐1H‐imidazole (5c) have demonstrated a remarkable ability to counteract cell viability than the other compounds, specifically on AGS cells, up to a concentration of 10 μM. This suggests that these two compounds have a higher potency in reducing the viability of AGS cells than the other tested compounds. These results align with current studies highlighting the enhanced anticancer efficacy of imidazole‐pyrrole hybrids against AGS cell line.
SO3H‐Functionalized Carbon Materials: A Versatile and sustainable heterogeneous Catalyst for Diverse Organic Transformations
Authors: Singh Ruby , Yadav Sunita , Bhardwaj Diksha , Saini Munna Ram
Published: December 2023

Due to their fascinating biological features, heterocyclic compounds and their derivatives have long been recognized as promising molecules with potential pharmaceutical applications. The significance of heterocyclic compounds in drug discovery and development is evident from the fact that a majority of drugs in the pharmaceutical market incorporate heterocyclic compounds as active substances or ingredients. Various synthetic methods and advancements have been devised to prepare these heterocyclic compounds using diverse catalysts under mild reaction conditions. SO3H functionalized carbon material (C‐SO3H) is heterogeneous green solid catalyst that has been employed to catalyze diverse organic reactions including construction of three‐, four‐, five‐, six‐member and fused heterocycles as well as other open chain organic transformations. The C‐SO3H catalyst works under relatively mild reaction conditions and recovered from the reaction mixtures for reuse. Various cheap carbon sources covering natural organic carbon matter and industrial waste already being used to synthesize SO3H‐functionalized acidic carbon catalyst for replacement of various homogeneous acid catalysts. The present review aims to highlight the organic reactions especially those connecting for heterocyclic synthesis catalyzed by sulfonated carbons (C‐SO3H) from 2010 to till date.
Mechanism of Hydroxylamine Hydrochloride‐Catalyzed Transamidation: Covalent Catalysis over Hydrogen Bonding
Authors: Zeng Yi , Zhao Yuexin , Yang Linhao , Jiang Yang
Published: December 2023

Transamidation of acetamide with primary methylamine and benzylamine for secondary amide formation has been examined at the M06‐2X(SMD)/6‐311++G(2df,2p)//M06‐2X(SMD)/6‐31+G(d) level. Two alternative mechanisms are taken into account involving non‐covalent catalysis by hydrogen‐bonding (Path I) and covalent catalysis via hydroxamic acid formation (Path II). In Path I, hydroxylamine hydrochloride activates acetamide through hydrogen bonding in favor of nucleophilic attack of methylamine/benzylamine, while in Path II the initial nucleophilic attack of hydroxylamine generates the intermediate hydroxamic acid for subsequent aminolysis. In Path I and Path II, N‐path and O‐path are considered, where proton shifts to NH2 or via carbonyl oxygen with OH group generated for leaving NH3, respectively. Our computational results manifest that Path II via O‐path is more favorable with lower free energy barriers of 21.9 (ammonia‐mediated), 22.7 (methylamine‐mediated) and 23.0 kcal mol−1 (hydroxylamine‐mediated) than Path I for methylamine as nucleophile. The ammonia‐mediated Path II via O‐path for benzylamine as nucleophile is still the most favorable pathway, with a free energy barrier of 22.1 kcal mol−1. The preference of Path II over Path I is rationalized by NBO analysis. Our theoretical results give useful insight to design more effective catalysts for activating the carboxamide in the future.
Title: A Boron‐Chelating Piperazine‐Tethered Schiff Base Can Modulate Excitability in Brain Slices in a Specific Frequency Range
Authors: Basoglu Harun , Degirmencioglu İsmail , Ozturk Hilal , Yorulmaz Nuri , Aydin‐Abidin Selcen , Abidin Ismail
Published: December 2023

The ability of boron‐containing compounds to make various bonds with biological targets draws attention in their use as new therapeutic agents. In this study, the effect of a newly synthesized molecule with the short name fmpemboron, “Difluoro [2‐[([2‐[4‐(2,3,4‐trimethoxybenzyl)piperazin‐1‐yl]ethyl] imino‐κN)methyl]phenolato‐κO]boron (5)”on the excitability of neurons in the brain was investigated for the first time. First of all, fmpemboron was synthesized and characterized. Secondly, virtual scanning of the molecule was performed using ADME and molecular docking methods. Then, epileptiform activities were induced in mouse brain slices using Mg‐free or 4AP methods, and the effect of fmpemboron (5) at different concentrations was examined. The absorbance peak wavelength of fmpemboron (5) is between 330–340 nm and the fluorescence emission peak is 435 nm. According to ADME and molecular docking results, fmpemboron (5) can cross the blood‐brain barrier (BBB) and has affinity for the NMDA receptor. It also significantly reduces the power of oscillations between 8–12 Hz and 13–29 Hz in epileptiform activities generated by the Mg‐free method. Administration of 10 μM fmpemboron (5) had a modulatory effect on epileptiform activities, indicating that fmpemboron (5) can affect various neurological functions through NMDA channels. However, in‐vivo dose‐dependent studies are required to further investigate the effects of this novel molecule.
Micro‐Mesoporous Hierarchical Beta Zeolite and its Catalytic Application in Acetic Acid Benzylation
Authors: Koshti Hardik , Bandyopadhyay Mahuya , Bandyopadhyay Rajib
Published: December 2023

Hierarchical Beta zeolite with tailor‐made pore structure is prepared by post‐synthetic alkali (NaOH) treatment. XRD, FE‐SEM, ICP‐OES, 27Al & 29Si MAS NMR, and N2 sorption isotherms were used to explore the structural transformation of these materials. ICP‐OES analysis showed post‐synthetic base treatment resulting into tuning of the Si/Al ratio, thereby increasing the acidity of the sample. The acidic properties of materials were measured using acid‐base titration, Pyridine FTIR spectroscopy, and NH3‐TPD. Conversion of acetic acid to benzyl acetate by reacting with benzyl alcohol was studied using hierarchical and parent sample. The reaction was evaluated with theoretical and experimental approaches. Under optimum reaction conditions, desilicated Beta zeolite showed 93 % acetic acid conversion and 90 % benzyl acetate selectivity, as confirmed by GC and GC‐MS analyses. Theoretical analysis indicated direct relationship between rate constant and rising reaction temperature, in accordance with the principles of first‐order reaction kinetics (R2>0.95). The activation energy for acetic acid benzylation over Beta‐0.1 M NaOH was found to be 10.21 kJ mol−1, considerably lower value compared to previous reports.
Coumarin Derivatives: Mechanistic Insights and Promising Applications as Potential Alzheimer's Disease (AD) Therapeutic Agents
Authors: Joshi Rachana
Published: December 2023

In this review, the therapeutic potential of coumarin derivatives for Alzheimer's disease (AD) is examined. Coumarin derivatives are intriguing options for treating AD since they have a variety of chemical structures and display a wide range of pharmacological properties. The acetylcholinesterase (AChE) enzyme, which can improve cognitive function by boosting cholinergic neurotransmission, is inhibited by these compounds, which underlies their possible therapeutic effects. As a result of acetylcholinesterase inhibition provided by coumarin derivatives, cholinergic neurotransmission and cognitive performance are boosted. They also have anti‐oxidant and anti‐inflammatory qualities, which can mitigate the oxidative stress and neuroinflammation seen in AD. In addition, amyloid‐beta aggregation and tau hyperphosphorylation are decreased by coumarin derivatives, demonstrating the neuroprotective properties of these compounds. To properly assess their effectiveness, safety, and ideal dosage in AD patients, more studies and clinical trials are nonetheless required. Overall, coumarin derivatives hold promise as potential therapeutic options for Alzheimer's disease (AD), and continued investigation will contribute to the development of effective treatments for this devastating disease.
Insight into Indole‐Based Heterocyclic Scaffolds: A Medicinal Chemistry Perspective
Authors: Bendi Anjaneyulu , Versha  , Rajni  , Singh Lakhwinder , Taruna
Published: December 2023

The importance of indole‐based heterocycle scaffolds in medicinal chemistry has increased as a result of their significant pharmacological and biological characteristics. These compounds′ importance in the discovery and creation of cutting‐edge medications to treat a variety of diseases is an instance of their worth. The current study highlights the numerous methods available to create different indole‐based heterocycle scaffolds and their favourable medical uses with the literature that has been published up to 2023.
PIFA Mediated Synthesis of Bis‐1,2,4‐triazoloquinazolines as Potential Anticancer Agents on MCF‐7 Cancer Cells: Characterization, Molecular Docking, Antiproliferative and ADME Profile
Authors: Kumar Ravinder , Bains Omkar , Kamal Raj , Kumar Ajay , Kaur Satwinderjeet , Bansal Arubhi , Chetti Prabhakar
Published: December 2023

A novel series of bis([1,2,4]triazolo)[4,3‐a][4′,3′‐c] quinazolines derivatives 2 a–2 o has been synthesis in good to excellent yields (74–86 %) under mild reaction conditions via bis(trifluoroacetoxy)iodobenzene (PIFA) mediated oxidative‐cyclization of corresponding 2,4‐bis(2‐(E)‐arylidenehydrazinyl) quinazolines 1 a–1 o. Formation of the targeted compounds has been supported using various spectroscopic tools (IR, 1H & 13 C‐NMR) and HRMS analysis. These bis([1,2,4]triazolo)[4,3‐a][4′,3′‐c] quinazolines derivatives were biologically screened for their antiproliferative activities against MCF‐7 cancer cells. Results indicate that among all synthesized derivatives, 3,7‐bis (4‐chlorophenyl) bis([1,2,4]triazolo)[4,3‐a : 4′,3′‐c]quinazoline (2 d) and 3,7‐bis(3‐methoxyphenyl)bis([1,2,4]triazolo)[4,3‐a : 4′,3′‐c]quinazoline (2 j) displayed uppermost cytotoxicity efficacy with GI50 value of 106.30 μM and 108.56 μM respectively. Furthermore, molecular docking studies have been carried out to investigate possible binding modes between active sites of the protein (PDB ID: 3 U6 J) and the target compounds. In addition to these results, ADME (adsorption, distribution, metabolism, excretion) analysis has also been carried out to study the pharmacokinetic properties of the targeted compounds.
Preparation and Upscaling of Zeolite@TiO2 Core‐shell for the Removal of Pb(II) and Methylene Blue Dye from Wastewater
Authors: Mittal Tanu , Kant Rishi , Goel Mohit
Published: December 2023

The present work reports the preparation and adsorption kinetics of a Zeolite@TiO2 multifunctional adsorbent for the removal of heavy metal (Pb(II)) and organic pollutants (methylene blue) from wastewater. The design of the material is a core‐shell having a porous core of zeolite and the surface is supported with the growth of nano TiO2 for a tunable surface and interface designing for efficient wastewater treatment. The formation of Zeolite@TiO2 core‐shell has been characterized by XRD, XPS, SEM, TEM, and DRS spectroscopic techniques. BET surface analysis indicated increased surface area for efficient adsorption. The design of multifunctional adsorbent acts as a charged crossing point for quick adsorption and breakdown of pollutants in water. The adsorption of Pb(II) and methylene blue (MB) dye follows the Freundlich adsorption isotherm confirming presence of multilayer of TiO2 in the adsorption process. Complete adsorption for Pb(II) is achieved in 25 minutes whereas MB dye is completely adsorbed within 15 minutes with high adsorption capacities. Photocatalytic degradation activity for MB dye were also analyzed and indicated 30 mg/l was degraded in 10 min. The DRS and photoluminescence life time study support good photocatalytic activity. The regeneration and recyclability of the core‐shell material have also been studied and reported.
Expedient Synthesis of 6‐Functionalized Azabicyclo[4.1.0]heptane Derivatives
Authors: Omelian Taras V. , Ostapchuk Eugeniy N. , Dobrydnev Alexey V. , Grygorenko Oleksandr O.
Published: December 2023

An efficient approach to the synthesis of previously unreported azabicyclo[4.1.0]heptane‐derived building blocks is reported following the divergent strategy. The common synthetic precursor – tert‐butyl 6‐(hydroxymethyl)‐3‐azabicyclo[4.1.0]heptane‐3‐carboxylate was obtained in four steps with 38 % overall yield and was involved in short reaction sequences (1–3 steps) to provide the target bifunctional derivatives, including novel bicyclic N‐Boc protected γ‐amino acid. The described compounds are interesting in terms of lead‐likeness concepts, according to which the rigid 3D‐shaped and sp3‐enriched frameworks are among the most promising entry points for drug discovery projects.
The Highly Selective, Aerobic Oxidation of Methane to Formaldehyde over Pt Supported on Carbon: Activity, Selectivity and Stability
Authors: Mahlaba Sinqobile V. L. , Govender Alisa , Leteba Gerard M. , van Steen Eric
Published: December 2023

Platinum on carbon is an effective catalyst (10 wt.% Pt) for the selective aerobic, oxidation of methane yielding formaldehyde. In the presence of liquid water, an unusually high conversion of methane of 4.2 % was achieved yielding selectively formaldehyde (98 %) with a turnover frequency of 0.50 hr−1. The conversion increases upon increasing the water content in the feed, which is accompanied by an increase in the selectivity for the formation of formaldehyde. This is attributed to enhanced desorption of the target product, formaldehyde, upon increased wetting of the catalyst surface. Unfortunately, the catalyst support is not stable under the applied, extremely hydrothermal conditions, but improved catalysts using a more hydrothermally stable support could be a promising route forward.
Construction of core‐shell heterostructured MnO@Co/NC for enhancing the oxygen electrocatalytic performance
Authors: Fu Hao , Yu Tao , Ma Dingfeng , Wang Liang , Senin Petr , Bian Ting , Yan Shitan
Published: December 2023

The development of non‐precious metal electrocatalysts for efficient oxygen reduction reaction (ORR) is a significant research field vital for the progress of zinc−air battery technology. Here, we purposely constructed a core‐shell heterostructured electrocatalyst consisting of MnO nanotubes covered by Co nanoparticles anchored on N‐doped carbon substrate. MnO@Co/NC displayed superior ORR capability with a half‐wave potential of 0.85 V and almost no potential decay after 10,000 cycles CV test, outform that of commercial Pt/C catalysts. Employing MnO@Co/NC as the air electrode catalyst in primary Zn−air batteries leads to a top power density of 145 mW cm−2 and an enhanced specific capacity of 869 mAh g−1 as compared to commercial noble metal catalysts. Such superb ORR performance outcomes primarily stem from the synergistic effect between Co/NC shell and MnO core since the coupling structure not only regulates the inherent electronic structure but also accelerates electron transfer speed and boosts the active sites. Besides, the Co/NC outer layer can also help to improve the corrosion resistance of MnO@Co/NC in the electrolyte. This work demonstrated that the core‐shell heterostructured non‐precious catalysts open up a new avenue for obtaining sufficiently effective ORR catalysts in Zn−air batteries and other related applications.
Directed Dual Charge Pumping Tunes the d‐Orbital Configuration of Pt Cluster Boosting Hydrogen Evolution Kinetic
Authors: Zhang Zeyi , Wu Wei , Chen Suhao , Wang Zichen , Tan Yangyang , Chen Wei , Guo Fei , Chen Runzhe , Cheng Niancai
Published: December 2023

Achieving high catalytic activity with a minimum amount of platinum (Pt) is crucial for accelerating the cathodic hydrogen evolution reaction (HER) in proton exchange membrane (PEM) water electrolysis, yet it remains a significant challenge. Herein, a directed dual‐charge pumping strategy to tune the d‐orbital electronic distribution of Pt nanoclusters for efficient HER catalysis is proposed. Theoretical analysis reveals that the ligand effect and electronic metal‐support interactions (EMSI) create an effective directional electron transfer channel for the d‐orbital electrons of Pt, which in turn optimizes the binding strength to H*, thereby significantly enhancing HER efficiency of the Pt site. Experimentally, this directed dual‐charge pumping strategy is validated by elaborating Sb‐doped SnO2 (ATO) supported Fe‐doped PtSn heterostructure catalysts (Fe‐PtSn/ATO). The synthesized 3%Fe‐PtSn/ATO catalysts exhibit lower overpotential (requiring only 10.5 mV to reach a current density of 10 mA cm−2), higher mass activity (28.6 times higher than commercial 20 wt.% Pt/C), and stability in the HER process in acidic media. This innovative strategy presents a promising pathway for the development of highly efficient HER catalysts with low Pt loading.
Harnessing Smectic Ordering for Electric‐Field‐Driven Guided‐Growth of Surface Topography in a Liquid Crystal Polymer
Authors: Lyu Pengrong , Feng Jian , Zeng Yishu , Zhang Yang , Wu Sihan , Gao Jie , Hu Xiaowen , Chen Jiawen , Zhou Guofu , Zhao Wei
Published: December 2023

The guided‐growth strategy has been widely explored and proved its efficacy in fabricating surface micro/nanostructures in a variety of systems. However, soft materials like polymers are much less investigated partly due to the lack of strong internal driving mechanisms. Herein, the possibility of utilizing liquid crystal (LC) ordering of smectic liquid crystal polymers (LCPs) to induce guided growth of surface topography during the formation of electrohydrodynamic (EHD) patterns is demonstrated. In a two‐stage growth, regular stripes are first found to selectively emerge from the homogeneously aligned region of an initially flat LCP film, and then extend neatly along the normal direction of the boundary line between homogeneous and homeotropic alignments. The stripes can maintain their directions for quite a distance before deviating. Coupled with the advanced tools for controlling LC alignment, intricate surface topographies can be produced in LCP films starting from relatively simple designs. The regularity of grown pattern is determined by the LC ordering of the polymer material, and influenced by conditions of EHD growth. The proposed approach provides new opportunities to employ LCPs in optical and electrical applications.
Dual‐Modality Imaging‐Guided Manganese‐Based Nanotransformer for Enhanced Gas‐Photothermal Therapy Combined Immunotherapeutic Strategy Against Triple‐Negative Breast Cancer
Authors: Guan Xiuhong , Zeng Ni , Zhao Yue , Huang Xin , Lai Shengsheng , Shen Guixian , Zhang Wanli , Wang Nianhua , Yao Wang , Guo Yuan , Yang Ruimeng , Wang Zhiyong , Jiang Xinqing
Published: December 2023

Activating the stimulator of the interferon gene (STING) is a promising immunotherapeutic strategy for converting “cold” tumor microenvironment into “hot” one to achieve better immunotherapy for malignant tumors. Herein, a manganese‐based nanotransformer is presented, consisting of manganese carbonyl and cyanine dye, for MRI/NIR‐II dual‐modality imaging‐guided multifunctional carbon monoxide (CO) gas treatment and photothermal therapy, along with triggering cGAS‐STING immune pathway against triple‐negative breast cancer. This nanosystem is able to transfer its amorphous morphology into a crystallographic‐like formation in response to the tumor microenvironment, achieved by breaking metal‐carbon bonds and forming coordination bonds, which enhances the sensitivity of magnetic resonance imaging. Moreover, the generated CO and photothermal effect under irradiation of this nanotransformer induce immunogenic death of tumor cells and release damage‐associated molecular patterns. Simultaneously, the Mn acts as an immunoactivator, potentially stimulating the cGAS‐STING pathway to augment adaptive immunity, resulting in promoting the secretion of type I interferon, the proliferation of cytotoxic T lymphocytes and M2‐macrophages repolarization. This nanosystem‐based gas‐photothermal treatment and immunoactivating therapy synergistic effect exhibit excellent antitumor efficacy both in vitro and in vivo, reducing the risk of triple‐negative breast cancer recurrence and metastasis; thus, this strategy presents great potential as multifunctional immunotherapeutic agents for cancer treatment.
Unzipping Carbon Nanotubes to Sub‐5‐nm Graphene Nanoribbons on Cu(111) by Surface Catalysis
Authors: Dong Wenjie , Li Xin , Lu Shuai , Li Jie , Wang Yansong , Zhong Mingjun , Dong Xu , Xu Zhen , Shen Qian , Gao Song , Wu Kai , Peng Lian‐Mao , Hou Shimin , Zhang Zhiyong , Zhang Yajie , Wang Yongfeng
Published: December 2023

Graphene nanoribbons (GNRs) are promising in nanoelectronics for their quasi‐1D structures with tunable bandgaps. The methods for controllable fabrication of high‐quality GNRs are still limited. Here a way to generate sub‐5‐nm GNRs by annealing single‐walled carbon nanotubes (SWCNTs) on Cu(111) is demonstrated. The structural evolution process is characterized by low‐temperature scanning tunneling microscopy. Substrate‐dependent measurements on Au(111) and Ru(0001) reveal that the intermediate strong SWCNT‐surface interaction plays a pivotal role in the formation of GNRs.
Dual‐Modified Electrospun Fiber Membrane as Separator with Excellent Safety Performance and High Operating Temperature for Lithium‐Ion Batteries
Authors: Shi Huanbao , Fu Zitai , Xu Wenpu , Xu Naicai , He Xuexia , Li Qi , Sun Jie , Jiang Ruibing , Lei Zhibin , Liu Zong‐Huai
Published: December 2023

Polyacrylonitrile/Boric acid/Melamine/the delaminated BN nanosheets electrospun fiber membrane (PB3N1BN) with excellent mechanical property, high thermal stability, superior flame‐retardant performance, and good wettability are fabricated by electrospinning PAN/DMF/H3BO3/C3H6N6/ the delaminated BN nanosheets (BNNSs) homogeneous viscous suspension and followed by a heating treatment. BNNSs are obtained by delaminating the bulk h‐BN in isopropyl alcohol (IPA) with an assistance of Polyvinylpyrrolidone (PVP). Benefiting from the cross‐linked pore structure and high‐temperature stability of BNNSs, PB3N1BN electrospun fiber membrane delivers high thermal dimensional stability (almost no size contraction at 200 °C), excellent mechanical property (19.1 MPa), good electrolyte wettability (contact angle about 0°), and excellent flame retardancy (minimum total heat release of 3.2 MJ m−2). Moreover, the assembled LiFePO4/PB3N1BN/Li asymmetrical battery using LiFePO4 as the cathode and Li as the anode has a high capacity (169 mAh g−1 at 0.5 C), exceptional rate capability (129 mAh g−1 at 5 C), the prominent cycling stability without obvious decay after 400 cycles, and a good discharge capacity of 152 mAh g−1 at a high temperature of 80 °C. This work offers a new structural design strategy toward separators with excellent mechanical performance, good wettability, and high thermal stability for lithium‐ion batteries.
Design of Versatile Top‐Down Transfer by Thermal Release Tape/Poly(methyl methacrylate) (TRT/PMMA) Bi‐Supporting Layers Toward All‐Transfer Transition Metal Dichalcogenide Material Based Transistor Arrays
Authors: Shen Ying-Chun , Wu Bang-Kai , Tsai Tsung-Shun , Liu Mingjin , Chen Jyun-Hong , Yang Tzu-Yi , Cyu Ruei-Hong , Chen Chieh-Ting , Hsu Yu-Chieh , Luo Chai-Hung , Huang Yu-Qi , Peng Yu-Ren , Shen Chang-Hong , Lin Yen-Fu , Chiu Po-Wen , King Ya-Chin , Chueh Yu-Lun
Published: December 2023

A top‐down transfer process is developed via a rolling process associated with thermal release tape/poly(methyl methacrylate) (PMMA) bi‐supporting layers to realize large‐scale transfer processes on transition metal dichalcogenide materials. A 2‐inch MoS2 thin film transferred on SiO2/Si substrates with high integrity and a yield of ≈99% can be successfully achieved via the proposed process. MoS2‐based transistors with a transferred Au thin film as the contact electrode indicate a lower contact resistance of 8.4 kΩ with improved mobility and a higher on/off ratio compared with that of the MoS2‐based transistors with the evaporated Au thin film as the contact electrode. By applying the difference in adhesion force between metal oxides and metal on MoS2 and PMMA surfaces, the selective transfer of MoS2 films can be demonstrated. Furthermore, all‐transferred MoS2‐based transistor arrays are demonstrated by combining the selectively transferred MoS2 film as the channel material and the transferred Au thin films as the contact electrode, which results in uniform electrical properties featuring a carrier mobility of 10.45 cm2 V−1 s−1, a subthreshold swing of 203.94 mV dec−1, a normalized Ion of 8.3 μA μm−1, and an on/off ratio of 105.
Analysis of Blast Furnace Permeability Regulation Strategy Based on Machine Learning
Authors: Jiang Dewen , Wang Zhenyang , Li Kejiang , Zhang Jianliang
Published: December 2023

The permeability index of a blast furnace is an important parameter to characterize the reasonable countercurrent movement between the charge and the gas flow. The prediction modeling and regulation of the permeability index are of great significance for energy saving and emission reduction in the ironmaking process. Herein, predictive modeling of the permeability index after one hour (PI‐1h) is carried out by selecting appropriate machine learning models for the different clusters separately based on six machine learning methods and fuzzy‐C‐means. In addition, The SHapley Additive exPlanations (SHAP) method is used to gain insight into the relevance of each parameter to the PI‐1h. The simulation results show that within the allowable error range, the prediction accuracy of the support vector regression and Gaussian process regression models reaches 95.2% and 99.5%, respectively. Based on the data used in this article and the parameter importance analysis of SHAP, permeability index, pressure difference, wind velocity, and hourly coal injection rate are the main parameters to regulate PI‐1h.
Teaching in the Cracks: Using the Three Lenses Framework to Promote Comprehension and Critical Engagement with Global Texts
Authors: Fain Jeanne Gilliam
Published: December 2023

Many teachers tirelessly grapple with topics of text selection, evaluation, and comprehension—examining elements of diversity, quality, and kid appeal to empower teachers to select titles for classrooms through a critical lens—under a mandated scripted curriculum. The purpose of this column is to explore and draw upon teachers' knowledge around implementation of global texts with a focus on comprehension and “teaching within the cracks.”
Double cholecystectomy of duplex gallbladder associated with chronic cholecystitis in a cat
Authors: Tayayouth Sirada , Kalerum Patimaporn , Girddee Jirayu , Pattanapon Nakrob , Yodsheewan Rungrueang , Danpanang Nut , Theerapan Wutthiwong , Assawarachan Sathidpak Nantasanti
Published: December 2023

A 6‐year‐old female neutered Persian cat presented with hyporexia and gradual weight loss over 6 months. Physical examination revealed cranial abdominal pain. Haematology and serum biochemistry were within normal limits. Abdominal ultrasonography and a computed tomography scan suggested a non‐neoplastic mass compressing the gallbladder. During an exploratory laparotomy, a duplex gallbladder with two separate cystic ducts was diagnosed intraoperatively. The mass identified using the imaging techniques was an abnormal right gallbladder which was distended with immobile mucoid bile and a thickened wall. The left gallbladder and cystic duct were grossly normal. A cholecystectomy of both gallbladders was performed. Histopathology of the right gallbladder identified chronic cholecystitis. The cat made a good recovery from surgery and reported complete resolution of its hyporexia and a return to normal body weight. This is the first report of a successful cholecystectomy of a duplex gallbladder with chronic cholecystitis of a single gallbladder.
Multimodal pain management in a dog with oral fibrosarcoma
Authors: Hjalmarsson Lydia , Bianchi Cristina , Stathopoulou Thaleia‐Rengina
Published: December 2023

An 8‐year‐old lurcher presented at the Pain Clinic of the Queen Mother Hospital following a 7‐month history of progressive right‐sided facial pain that was poorly responsive to multimodal oral analgesia. Initial investigations had revealed dental changes. Despite appropriate treatment, the patient's clinical signs had deteriorated, resulting in the inability to chew, behavioural changes, and his owner's being unable to administer oral medication, all resulting in progressive weight loss. Computed tomography imaging revealed marked soft tissue thickening of the upper lip, extending along the infraorbital canal and periorbital inflammation. The biopsy confirmed fibrosarcoma. The patient received a multimodal analgesia approach, with systemic analgesia and electroacupuncture performed perioperatively. Neurolysis of the infraorbital nerve was also attempted using an alcohol solution. Following recovery from anaesthesia, the patient showed improved comfort and ate before leaving the hospital. Initial improvement was seen for a number of days at home; however, following this, the owners reported deterioration.
Computational Analysis Support
Authors: Aigner Wolfgang , Miksch Silvia , Schumann Heidrun , Tominski Christian
Published: December 2023

This chapter is concerned with computational methods to support the analysis of time-oriented data. A general overview of temporal data analysis is provided and specific application examples will be used for demonstration.
Die Analyse: Der Weg zum QScore
Authors: Gleißner Werner , Weissman Arnold
Published: December 2023

Wie oben erwähnt, lassen sich der QScore eines Unternehmens und die Verbesserungspotenziale auf dem Weg zu mehr Zukunftssicherheit in einem sehr kompakten Analyse-Projekt ermitteln. Wesentlich ist, dass die Analyse und Aggregation von Risiken, die zur Beurteilung der Wahrscheinlichkeit schwerer Krisen – „bestandsgefährdender Entwicklungen“ – erforderlich ist, in den Projektablauf integriert ist. Gerade bei mittelständischen Unternehmen, die heute noch oft die aus § 1 StaRUG ableitbaren Mindestanforderungen an das Risikomanagement nicht erfüllen, erhalten damit quasi „nebenher“ eine StaRUG-konforme Beurteilung der „Gefährdungswahrscheinlichkeit“, also der Wahrscheinlichkeit einer bestandsgefährdenden Entwicklung, z. B. durch die Verletzung von Mindestanforderungen an das Rating oder von Covenants (siehe dazu Gleißner, 2022).
Einleitung und Erkenntnisinteresse
Authors: Herzberg Laura
Published: December 2023

OKAY erfreut sich ungebrochener Beliebtheit. In der Mündlichkeit wurde es bereits in den 1960er-Jahren erforscht. Anhand von drei Korpusstudien wird die Forschungslücke zu schriftlichem OKAY aus interaktionsorientierter Perspektive geschlossen. Dafür wurden OKAY-Formen, -Postionen und -Funktionen in Artikeldiskussionsbeiträgen der deutschen, englischen und französischen Wikipedia-Sprachversionen sprachkontrastiv analysiert.
Forschungsüberblick
Authors: Herzberg Laura
Published: December 2023

In diesem Kapitel werden zum einen bereits etablierte Funktionsweisen von OKAY vorgestellt, wie sie in Grammatiken und Wörterbüchern vorzufinden sind (Abschnitt 3.1 und 3.2). Zum anderen wird ein Überblick über die zu OKAY existierenden Studien in mündlicher Interaktion präsentiert (Abschnitt 3.3). Ein Einblick in Studien und Untersuchungen zu OKAY in schriftlicher Interaktion rundet das Funktionsspektrum von OKAY ab (Abschnitt 3.4).
Wikipedia und Social Web
Authors: Herzberg Laura
Published: December 2023

Kapitel 4 beschäftigt sich mit der Beschreibung von Wikipedia und deren Stellenwert im Social Web. Dafür werden zunächst in Abschnitt 4.1 Eigenschaften der Online-Enzyklopädie Wikipedia zusammenfassend vorgestellt, bevor in Abschnitt 4.2 der Begriff Social Web definiert wird. Im Anschluss daran wird erläutert, welchen Bestimmungen Interaktion in schriftlicher internetbasierter Kommunikation (IBK) unterliegt (Abschnitt 4.3).
NNLO+PS W+W− production using jet veto resummation at NNLL′
Authors: Gavardi Alessandro , Lim Matthew A. , Alioli Simone , Tackmann Frank J.
Published: December 2023

Abstract

We construct a novel event generator for the process $$ pp\to {\ell}^{-}{\overline{\nu}}_{\ell }{\ell^{\prime}}^{+}{\nu}_{\ell^{\prime }} $$
pp
→

ℓ
−

ν
¯

ℓ

ℓ
′

+

ν

ℓ
′

, which matches fixed-order predictions at next-to-next-to-leading order in the strong coupling to a parton shower program. The matching is achieved using the Geneva method, in this case exploiting a resummed calculation for the hardest jet transverse momentum at next-to-next-to-leading logarithmic accuracy obtained via soft-collinear effective theory and implemented in the C++ library SCETlib. This choice of resolution variable ensures that the introduction of a jet veto, commonly used by experimental analyses to reject multi-jet background events, does not result in the appearance of unmitigated large logarithms for low veto scales before showering. After validating our partonic results against publicly available fixed order and resummed calculations, we compare our predictions to measurements taken at the ATLAS and CMS experiments, finding good agreement. This is the first NNLO+PS accurate event generator to use the hardest jet transverse momentum as a resolution variable.
Grothendieck lines in 3d $$ \mathcal{N} $$ = 2 SQCD and the quantum K-theory of the Grassmannian
Authors: Closset Cyril , Khlaif Osama
Published: December 2023

Abstract

We revisit the 3d GLSM computation of the equivariant quantum K-theory ring of the complex Grassmannian from the perspective of line defects. The 3d GLSM onto X = Gr(Nc, nf) is a circle compactification of the 3d $$ \mathcal{N} $$
N
= 2 supersymmetric gauge theory with gauge group $$ \textrm{U}{\left({N}_c\right)}_{k,k+l{N}_c} $$
U

N
c

k
,
k
+
l

N
c

and nf fundamental chiral multiplets, for any choice of the Chern-Simons levels (k, l) in the ‘geometric window’. For $$ k={N}_c-\frac{n_f}{2} $$
k
=

N
c

−

n
f

2

and l = −1, the twisted chiral ring generated by the half-BPS lines wrapping the circle has been previously identified with the quantum K-theory ring QKT(X). We identify new half-BPS line defects in the UV gauge theory, dubbed Grothendieck lines, which flow to the structure sheaves of the (equivariant) Schubert varieties of X. They are defined by coupling $$ \mathcal{N} $$
N
= 2 supersymmetric gauged quantum mechanics of quiver type to the 3d GLSM. We explicitly show that the 1d Witten index of the defect worldline reproduces the Chern characters for the Schubert classes, which are written in terms of double Grothendieck polynomials. This gives us a physical realisation of the Schubert-class basis for QKT(X). We then use 3d A-model techniques to explicitly compute QKT(X) as well as other K-theoretic enumerative invariants such as the topological metric. We also consider the 2d/0d limit of our 3d/1d construction, which gives us local defects in the 2d GLSM, the Schubert defects, that realise equivariant quantum cohomology classes.
Unfolded dynamics approach and quantum field theory
Authors: Misuna Nikita
Published: December 2023

Abstract

We study quantization of a self-interacting scalar field within the unfolded dynamics approach. To this end we find and analyze a classical unfolded system describing 4d off-shell scalar field with a general self-interaction potential. Then we systematically construct three different but related unfolded formulations of the corresponding quantum field theory, supporting them with illustrative calculations: an unfolded functional Schwinger-Dyson system, an unfolded system for correlation functions and an unfolded effective system for vertex functions. The most curious feature we reveal is that an unfolded quantum commutator gets naturally regularized: a standard delta-function is replaced with a heat kernel, parameterized by the unfolded proper time. We also identify an auxiliary 5d system, having this proper time as a physical time, which generates 4d scalar action as its on-shell action.