bluuebunny/crossref_metadata_2025 huggingface dataset:
Ultrasonic Healing of Plastrons
Authors: Drago‐González Alex , Fauconnier Maxime , Karunakaran Bhuvaneshwari , Wong William S. Y. , Ras Robin H. A. , Nieminen Heikki J.
Published: July 2024

Superhydrophobic surfaces (SHS) exhibit a pronounced ability to resist wetting. When immersed in water, water does not penetrate between the microstructures of the SHS. Instead, a thin layer of trapped gas remains, i.e., plastron. This fractional wetting is also known as the Cassie–Baxter state (CB). Impairment of superhydrophobicity occurs when water penetrates the plastron and, when complete wetting is achieved, a Wenzel state (W) results. Subsequent recovery back to CB state is one of the main challenges in the field of SHS wetting. Current methods for plastron recovery require complex mechanical or chemical integration, are time‐consuming or lack spatial control. Here an on‐demand, contact‐less approach for performing facile transitions between these wetting states at micrometer length scales is proposed. This is achieved by the use of acoustic radiation force (ARF) produced by high‐intensity focused ultrasound (HIFU). Switching from CB to W state takes <100 µs, while the local recovery back to CB state takes <45 s. To the best of authors knowledge, this is the first demonstration of ARF‐induced manipulation of the plastron enabling facile two‐way controlled switching of wetting states.
Enhanced UV Penetration and Cross‐Linking of Isoporous Block Copolymer and Commercial Ultrafiltration Membranes using Isorefractive Solvent
Authors: Appold Michael , Rangou Sofia , Glass Sarah , Lademann Brigitte , Filiz Volkan
Published: July 2024

Amphiphilic block copolymers are promising candidates for the fabrication of ultrafiltration membranes with an isoporous integral asymmetric structure. The membranes are typically fabricated by the combination of block copolymer self‐assembly and the non‐solvent‐induced phase separation (SNIPS) process resulting in isoporous integral asymmetric membranes. Certainly, all these membranes lack thermal and chemical stability limiting the usage of such materials. Within this study, the fabrication of completely cross‐linked isoporous integral asymmetric block copolymer membranes is demonstrated by UV cross‐linking resulting in chemical and thermal stable ultrafiltration membranes. The UV cross‐linking process of PVBCB‐b‐P4VP (poly(4‐vinylbenzocyclobutene)‐b‐poly(4vinylpyridine)) block copolymer membranes in dependency of irradiation time, intensity, distance between membrane and UV source and the wavelength is investigated. Furthermore, it is shown that the penetration depths can be increased by soaking the membranes in wave‐guiding solutions before UV cross‐linking is carried out. Moreover, a completely new and easy cross‐linking strategy is developed based on isorefractive solvents resulting in thermal and chemically stable membranes that are cross‐linked through the whole membrane thickness. Finally, the new cross‐linking strategy in isorefractive solutions is transferred to commercial PVDF and PAN‐co‐PVC polymer membranes paving the way for more stable and sustainable ultrafiltration membranes.
Understanding and Strategies for High Energy Density Lithium‐Ion/Lithium Metal Hybrid Batteries
Authors: Park Gyuleen , Kim Sujin , Kim Jisub , Bae Sangjin , Heo Youngjun , Park Dongmin , Kim Heemin , Shin Juhun , Moon Jongseok , Choi Jang Wook
Published: July 2024

A pressing need for high‐capacity anode materials beyond graphite is evident, aiming to enhance the energy density of Li‐ion batteries (LIBs). A Li‐ion/Li metal hybrid anode holds remarkable potential for high energy density through additional Li plating, while benefiting from graphite's stable intercalation chemistry. However, limited comprehension of the hybrid anode has led to improper utilization of both chemistries, causing their degradation. Herein, this study reports an effective hybrid anode design considering material properties, the ratio of intercalation‐to‐plating capacity, and Li‐ion transport phenomena on the surface. Mesocarbon microbeads (MCMB) possesses desirable properties for additional Li plating based on its spherical shape, lithiophilic functional group, and sufficient interparticle space, alongside stable intercalation‐based storage capability. Balancing the ratio of intercalation‐to‐plating capacity is also crucial, as excessive Li plating occurs on the top surface of the anode, eventually deactivating the intercalation chemistry by obstructing upper pores. To address this issue, electrospun polyvinylidene fluoride (PVDF) is introduced to prevent Li metal accumulation on the upper surface, leveraging its non‐conductive, polar nature, and high dielectric constant. By implementing these strategies, a LiNi0.8Co0.15Al0.05O2 (NCA)‐paired pouch cell delivers an outstanding energy density of 1101.0 Wh L−1, highlighting its potential as an advanced post‐LIBs with practical feasibility.
The Use of the Mannich Reaction toward Amino‐Based Anthraquinone Applied in Aqueous Redox Flow Battery
Authors: Almeida Renata G. , De Silva Oshadie , Delolo Fábio G. , Araujo Maria H. , Maniam Subashani , da Silva Júnior Eufrânio N.
Published: July 2024

A water‐soluble anthraquinone derived from alizarin, 3HAAQ, is introduced as the redox‐active material in a negative potential electrolyte (anolyte) for aqueous redox flow batteries operating at pH 14. The synthesis of 3HAAQ is carried out using the Mannich reaction, which significantly improves the solubility of the new compound, an important factor for its use in RFB. Pairing with potassium ferri/ferrocyanide positive electrolyte, this flow battery exhibits an open‐circuit voltage of 1.24 V and maintains nearly 80% of the theoretical capacity at 40 mA cm−2 current density.
Parental political engagement and self‐efficacy: An exploratory study
Authors: Randolph Christina , Needlman Robert , Hutchinson Ellen
Published: July 2024

Political engagement (PE) is associated with a sense of empowerment. PE by parents affects children's lives. This study explored parents' attitudes about inclusion of political engagement discussion in well‐child care. Because voting is an expression of empowerment, we hypothesized that voting would be related to higher parenting self‐efficacy. We administered a brief questionnaire to a convenience sample of parents/guardians at well‐child visits at an urban hospital. The questionnaire included 10 Likert scale questions touching on parenting efficacy; beliefs about political engagement; voting behaviors; and demographics. Analysis included descriptive statistics, correlations, and factor analysis. Among the 70 respondents 84% were mothers; 55% self‐identified as low income; 62% self‐identified as a “person of color.” Voting in the 2020 national election was reported by 37%. Most parents (54%) said they would feel comfortable discussing voting with a doctor. Factor analysis identified two main factors: self‐efficacy and engagement. Engagement, but not self‐efficacy, was related to voting behavior. Contrary to our hypothesis, PE did not appear related to parenting self‐efficacy. Notably, more than half of parents felt comfortable discussing PE with their child's doctor. Given the critical role of parents in shaping the world their children inhabit, further exploration could prove to be of value.
Construction of 1,4‐Oxazepinones via a Cascade Aza‐Michael/SN2 Annulation of Trifluoromethyl Pyrazole‐Derived Oxadienes with a‐Bromohydroxamates
Authors: Yang Kaichuan , Li Zhengwen , Wang Yuchi , Jia Aiqiong , Zhang Xiao , Sun Wenxia , Li Qiang , Hu Yibing , Wang Ling , Ren Jing
Published: July 2024

A highly efficient cascade aza‐MIRC (Michael Induced Ring Closure) reaction between trifluoromethylpyrazole (TFPZ)‐derived oxadienes and a‐bromohydroxamates has been developed for the construction of 1,4‐oxazepinone derivatives. The reaction proceeds smoothly under mild conditions via a cascade Aza‐Michael addition/intramolecular SN2 sequence, and features broad substrate scope, transition‐metal free, operational simplicity etc. The utility of the versatile protocol was also demonstrated by gram‐scale reaction and valuable synthetic transformations.
Introducing Indigenist Critical Policy Analysis: A rights‐based approach to analysing public policies and processes
Authors: Bryant Natalie
Published: July 2024

Institutional racism within Australia, grounded in the country's settler‐colonial structure, has sidelined Indigenous interests in public policymaking since federation. In an attempt to redress this, the United Nations Declaration on the Rights of Indigenous Peoples (UNDRIP) was endorsed by the Australian government in 2009. UNDRIP is an authoritative international standard that could inform the ways that governments engage with Indigenous peoples and protect their rights. This paper introduces Indigenist Critical Policy Analysis (ICPA). While mainstream policy evaluation assesses whether policies and processes have met the governments stated objectives, ICPA assesses whether they uphold or violate Indigenous rights. ICPA involves reviewing policy documents against the key principles and specific Articles of UNDRIP. Presenting a worked example of ICPA, the NSW Regional Health Strategic Plan 2022–2032 is assessed against the five phases: (1) Orientation; (2) Close examination; (3) Determination; (4) Strengthening practice; and (5) Indigenous final word. This analysis finds that the Strategic Plan is poorly aligned with UNDRIP. Specifically, there is little evidence that Indigenous values influenced or held any authority in the process. ICPA offers a practical approach to analysing policy for compatibility with Indigenous rights under international law that could be used by Indigenous organisations and policymakers.
Single‐Crystal Cage Framework with High Selectivity and Reversibility in Fullerene Binding
Authors: Huang Shaofeng , Teat Simon J. , Wayment Lacey J. , Settineri Nicholas S. , Chen Hongxuan , Lei Zepeng , Zhang Wei
Published: July 2024

Host‐guest chemistry, a pivotal branch of supramolecular chemistry, plays an essential role in understanding and constructing complex structures through non‐covalent interactions. Organic molecular cages, characterized by their intrinsic confined cavities, can selectively bind a variety of guest molecules. Their host–guest chemistry has been well studied in the solution phase, and several attempts have been made to encode well‐defined molecular architectures into solid‐state polymeric materials. However, only limited studies have explored their potential in the solid state, where their lack of robustness and less ordered networks significantly hinder practical applications. Herein, we report the synthesis of a single‐crystal cage framework and a systematic study of its host–guest chemistry, spanning from the solution state to the solid state. Our studies reveal that the host–guest interactions inherent to the cage are successfully maintained in the solid‐state polymeric material. Furthermore, the framework's robustness allows for the guest molecules (fullerene) to be released triggered by an organic acid (trifluoroacetic acid), with subsequent regeneration of the framework through an organic base (triethylamine) treatment. Our findings represent the first synthesis of a robust, single‐crystal cage framework exhibiting highly selective and reversible host–guest chemistry, thus showing great potential towards molecular separation application.
Symmetric Electron Transfer Coordinates are Intrinsic to Bridged Systems: An ab Initio Treatment of the Creutz–Taube Ion
Authors: Šrut Adam , Lear Benjamin J. , Krewald Vera
Published: July 2024

A long‐standing question in electron transfer research concerns the number and identity of collective nuclear motions that drive electron transfer or localisation. It is well established that these nuclear motions are commonly gathered into a so‐called electron transfer coordinate. In this theoretical study, we demonstrate that both anti‐symmetric and symmetric vibrational motions are intrinsic to bridged systems, and that both are required to explain the characteristic shape of their intervalence charge transfer bands. Using the properties of a two‐state Marcus–Hush model, we identify and quantify these two coordinates as linear combinations of normal modes from ab initio calculations. This quantification gives access to the potential coupling, reorganization energy and curvature of the potential energy surfaces involved in electron transfer, independent of any prior assumptions about the system of interest. We showcase these claims with the Creutz–Taube ion, a prototypical Class III mixed valence complex. We find that the symmetric dimension is responsible for the asymmetric band shape, and trace this back to the offset of the ground and excited state potentials in this dimension. The significance of the symmetric dimension originates from geometry dependent coupling, which in turn is a natural consequence of the well‐established superexchange mechanism. The conceptual connection between the symmetric and anti‐symmetric motions and the superexchange mechanism appears as a general result for bridged systems.
Unravelling White Phosphorus: Experimental and Computational Studies Reveal the Mechanisms of P4 Hydrostannylation
Authors: Cammarata Jose , Westermair Franz F. , Coburger Peter , Duvinage Daniel , Janssen Marvin , Uttendorfer Maria K. , Beckmann Jens , Gschwind Ruth M. , Wolf Robert , Scott Daniel J.
Published: July 2024

The hydrostannylation of white phosphorus (P4) allows this crucial industrial precursor to be easily transformed into useful P1 products via direct, ‘one pot’ (or even catalytic) procedures. However, a thorough mechanistic understanding of this transformation has remained elusive, hindering attempts to use this rare example of successful, direct P4 functionalization as a model for further reaction development. Here, we provide a deep and generalizable mechanistic picture for P4 hydrostannylation by combining DFT calculations with in situ 31P NMR reaction monitoring and kinetic trapping of previously unobservable reaction intermediates using bulky tin hydrides. The results offer important insights into both how this reaction proceeds and why it is successful and provide implicit guidelines for future research in the field of P4 activation.
Cycloadditions of Diazoalkenes with P4 and tBuCP: Access to Diazaphospholes
Authors: Hauer Sebastian , Reitz Justus , Koike Taichi , Hansmann Max M. , Wolf Robert
Published: July 2024

Diazoalkenes readily react with tert‐butylphosphaalkyne (tBuCP) and white phosphorus (P4) to afford novel phosphorus heterocycles, 3H‐1,2,4‐diazamonophospholes and 1,2,3,4‐diazadiphospholes. Both species represent rare examples of neutral heterophospholes. The mechanism of formation and the electronic structures of these formal (3+2) cycloaddition products were analyzed computationally. The new phospholes form structurally diverse coordination compounds with transition metal and main group elements. Given the growing number of stable diazoalkenes, this work offers a straightforward route to neutral aza(di‐)phospholes as a new ligand class.
Atomically Dispersed Iron‐Copper Dual‐Metal Sites Synergistically Boost Carbonylation of Methane
Authors: Cheng Qingpeng , Yao Xueli , Li Guanna , Li Guanxing , Zheng Lirong , Yang Kaijie , Emwas Abdul‐Hamid , Li Xingang , Han Yu , Gascon Jorge
Published: July 2024

The direct liquid‐phase oxidative carbonylation of methane, utilizing abundant natural gas, offers a mild and straightforward alternative. However, most catalysts proposed for this process suffer from low acetic acid yields due to few active sites and rapid C1 oxygenate generation, impeding their industrial feasibility. Herein, we report a highly efficient 0.1Cu/Fe‐HZSM‐5‐TF (TF denotes template‐free synthesis) catalyst featuring exclusively mononuclear Fe and Cu anchored in the ZSM‐5 channels. Under optimized conditions, the catalyst achieved an unprecedented acetic acid yield of 40.5 mmol gcat−1 h−1 at 50 °C, tripling the previous records of 12.0 mmol gcat−1 h−1. Comprehensive characterization, isotope‐labeled experiments and density functional theory (DFT) calculations reveal that the homogeneous mononuclear Fe sites are responsible for the activation and oxidation of methane, while the neighboring Cu sites play a key role in retarding the oxidation process, promoting C−C coupling for effective acetic acid synthesis. Furthermore, the methyl‐group carbon in acetic acid originates solely from methane, while its carbonyl‐group carbon is derived exclusively from CO, rather than the conversion of other C1 oxygenates. The proposed bimetallic catalyst design not only overcomes the limitations of current catalysts but also generalizes the oxidative carbonylation of other alkanes, demonstrating promising advancements in sustainable chemical synthesis.
Impact of adding magnesium oxide nanoparticles on the optical and shielding characteristics of polyvinyl chloride
Authors: Salem Elsayeda F. , Abido Amr M. N. , Ali I. A.
Published: July 2024

This work uses pure polyvinyl chloride (PVC) with magnesium oxide (MgO) nanoparticles to enhance PVC's optical and shielding properties. The distribution of MgO nanoparticles in the PVC polymer was shown using a scanning electronic microscope, x‐ray diffraction, and Fourier transform infrared. The prepared samples' optical parameters and thermal analysis are investigated using ultraviolet (UV) spectroscopy and thermogravimetric analysis, respectively. The shielding characteristics parameters for the prepared samples were experimentally tested using a Cs‐137 point source with an energy of 0.662 MeV, and the outcomes were contrasted with what the XCOM software had calculated. Results indicated that optical constants were significantly affected by the addition of MgO wt% concentration. The linear attenuation coefficient was directly proportional to the weight concentration of MgO nanoparticle filler in the PVC matrix, and the ability to absorb UV increased. Adding MgO nanoparticle concentrations improved the PVC composite's radiation shielding behavior. It concluded that the PVC/MgO nanoparticle‐prepared samples are suitable for packaging for industrial applications and apron shielding for medical applications.
Stabilization of complex‐valued neural networks subject to semi‐Markov jumping parameters: A dynamic event‐triggered protocol
Authors: Wang Yuan , Yan Huaicheng , Li Zhichen , Wang Meng , Shi Kaibo
Published: July 2024

For continuous‐time complex‐valued neural networks, this paper addresses the state‐feedback stabilization issue via dynamic event‐triggered protocol. Aiming at random parameters' switching, semi‐Markov jump model surpasses the Markov jump model in terms of its generality, enabling us to effectively capture the occurrence of random abrupt alterations in both the structure and parameters of complex‐valued neural networks. To optimize packet transmission, a new dynamic event‐based protocol is introduced to judge whether the previous signal transmission continues. The design of this protocol takes into full consideration the imaginary part characteristics of the system, while also integrating the system modes and dynamic variables. Utilizing an appropriate Lyapunov functional that contains auxiliary internal dynamical variables, the desired stability is proposed. Eventually, the effectiveness of theoretical findings is ultimately validated through two numerical simulations.
How institutional pressures on green innovation are perceived by firms? The role of board social ties
Authors: Zou Hailiang , Zhang Li , Qi Guoyou
Published: July 2024

Institutional pressures are major driving forces for firms' green innovation. However, there is significant heterogeneity in firms' responses to these forces due to the complex information environment within the institutional field. Social ties are known to provide information and resources. This study explores how board social ties, including business and political ties, shape firms' responsiveness to formal and informal institutional forces related to green innovation. Using a dataset from Chinese listed companies in the manufacturing sector, we propose that firms' business ties strengthen the effects of various institutional pressures on green innovation. On the other hand, political ties strengthen the impact of environmental regulation on green innovation but weaken the influence of imitative pressure on green innovation. This suggests that political ties can be a double‐edged sword in firms' responses to institutional pressures. This research contributes to institutional theory and social capital theory, offering implications for green innovation strategies.
Cd(II) and Zn(II) adsorption on lignite‐derived humic substances and cattle manure biochar
Authors: Zhao Yihan , Naeth M. Anne
Published: July 2024

Excessive industrial release of trace elements may pose a great risk to the environment. Conventional remediation treatments have considerable limitations, making less expensive new technologies an important research area. Batch experiments were conducted at room temperature to investigate the use of two lignite‐derived humic products (nano‐humus and humic powder) and a cattle manure biochar as adsorbents in the removal of cadmium and zinc from laboratory synthesized water. Nano‐humus was most effective in adsorbing Cd(II), wherein 89% adsorption was rapidly achieved in 15 min. The adsorbed amount of Cd(II) and Zn(II) both increased with initial metal ion concentrations from 25 to 125 mg L−1. Despite being produced from the same sources, nano‐humus and humic powder showed different properties and adsorption behaviors. The adsorption mechanism of nano‐humus followed the Freundlich isotherm model and pseudo‐second‐order kinetic model, indicating multilayer chemisorption. Humic powder followed the pseudo‐second‐order kinetic model, although it had a low isotherm model fit, implying chemisorption‐dominated adsorption. Cattle manure biochar followed the Freundlich isotherm and pseudo‐first‐order kinetics model, suggesting diffusion‐dominated multilayer adsorption. Of the three adsorbents tested, nano‐humus had greatest potential as an effective and inexpensive material for metal remediation.
Theoretical and Experimental Evaluation of the Electronic Relaxation Mechanisms of 2‐Pyrimidinone: The Primary UVA Absorbing Moiety of the DNA and RNA (6–4) Photolesion
Authors: Valverde Danillo , Hoehn Sean J. , Koyanagui Eduardo D. , Krul Sarah E. , Crespo‐Hernández Carlos E. , Borin Antonio Carlos
Published: July 2024

The (6–4) photolesion is a key photodamage that occurs when two adjacent pyrimidine bases in a DNA strand bond together. To better understand how the absorption of UVB and UVA radiation by the 2‐pyrimidinone moiety in a (6–4) lesion can damage DNA, it is important to study the electronic deactivation mechanism of its 2‐pyrimidinone chromophore. This study employs theoretical (MS‐CASPT2/cc‐pVDZ level) and experimental (steady state and femtosecond broadband spectroscopic) methods to elucidate the photochemical relaxation mechanisms of 2‐(1H)‐pyrimidinone and 1‐methyl‐2‐(1H)‐pyrimidinone in aqueous solution (pH 7.4). In short, excitation at 320 nm leads to the population of the S1 1(ππ*) state with excess vibrational energy, which relaxes to the S1 1(ππ*) minimum in one picosecond or less. A trifurcation event in the S1 1(ππ*) minimum ensued, leading to radiative and nonradiative decay of the population to the ground state or the population of the long‐lived and reactive T1 3(ππ*) state in hundreds of picoseconds. Collectively, the theoretical and experimental results support the idea that in DNA and RNA, the T1 3(ππ*) state of the 2‐pyrimidinone moiety in the (6–4) lesion can further participate in photosensitized chemical reactions increasing DNA and RNA damage.
Difluorocarbene Enables Modular Synthesis of Difluoroalkylated Bicyclopentanes
Authors: Zhang Meng‐Die , Zhao Hai‐Yang , Zhang Xingang
Published: July 2024

A straightforward method for the synthesis of difluoroalkylated bicyclopentanes (BCPs) from [1.1.1]propellane (TCP) through a stepwise procedure has been developed. This process involves nucleophilic addition of organozinc or ArMgBr reagents to TCP, followed by reaction with difluorocarbene to generate BCP substituted difluoroalkylzinc species, which subsequently couple with electrophiles, including allyl/propargyl bromides, (hetero)aryl disulfides, and proton, to provide a wide range of difluoroalkylated BCPs that otherwise are difficult to access through conventional methods. The transformations of the resulting products demonstrate the synthetic utility of this modular synthesis.
A new, high‐resolution atmospheric dataset for southern New Zealand, 2005–2020
Authors: Kropač Elena , Mölg Thomas , Cullen Nicolas J.
Published: July 2024

The regional climate of New Zealand's South Island is shaped by the interaction of the Southern Hemisphere westerlies with the complex orography of the Southern Alps. Due to its isolated geographical setting in the south‐west Pacific, the influence of the surrounding oceans on the atmospheric circulation is strong. Therefore, variations in sea surface temperature (SST) impact various spatial and temporal scales and are statistically detectable down to temperature anomalies and glacier mass changes in the high mountains of the Southern Alps. To enable future studies on the processes that govern the link between large‐scale SST and local‐scale high‐mountain climate, we utilized dynamical downscaling with the Weather Research and Forecasting (WRF) model to produce a regional atmospheric modelling dataset for the South Island of New Zealand over a 16‐year period between 2005 and 2020. The 2 km horizontal resolution ensures realistic representation of high‐mountain topography and glaciers, as well as explicit simulation of convection. The dataset is extensively evaluated against observations, including weather station and satellite data, on both regional (in the inner domain) and local (on Brewster Glacier in the Southern Alps) scales. Variability in both atmospheric water content and near‐surface meteorological conditions is well captured, with minor seasonal and spatial biases. The local high‐mountain climate at Brewster Glacier, where land use and topographic model settings have been optimized, yields remarkable accuracy on both monthly and daily time scales. The data provide a valuable resource to researchers from various disciplines studying the local and regional impacts of climate variability on society, economies and ecosystems in New Zealand. The model output from the highest resolution model domain is available for download in daily temporal resolution from a public repository at the German Climate Computation Center (DKRZ) in Hamburg, Germany (Kropač et al., 2023; 16‐year WRF simulation for the Southern Alps of New Zealand, World Data Center for Climate (WDCC) at DKRZ [data set]. https://doi.org/10.26050/WDCC/NZ‐PROXY_16yrWRF).
Intermolecular interaction energies with AROFRAG–A systematic approach for fragmentation of aromatic molecules
Authors: Masoumifeshani Emran , Korona Tatiana
Published: July 2024

Intermolecular interactions with polycyclic aromatic hydrocarbons (PAHs) represent an important area of physisorption studies. These investigations are often hampered by a size of interacting PAHs, which makes the calculation prohibitively expensive. Therefore, methods designed to deal with large molecules could be helpful to reduce the computational costs of such studies. Recently we have introduced a new systematic approach for the molecular fragmentation of PAHs, denoted as AROFRAG, which decomposes a large PAH molecule into a set of predefined small PAHs with a benzene ring being the smallest unbreakable unit, and which in conjunction with the Molecules‐in‐Molecules (MIM) approach provides an accurate description of total molecular energies. In this contribution we propose an extension of the AROFRAG, which provides a description of intermolecular interactions for complexes composed of PAH molecules. The examination of interaction energy partitioning for various test cases shows that the AROFRAG3 model connected with the MIM approach accurately reproduces all important components of the interaction energy. An additional important finding in our study is that the computationally expensive long‐range electron‐correlation part of the interaction energy, that is, the dispersion component, is well described at lower AROFRAG levels even without MIM, which makes the latter models interesting alternatives to existing methods for an accurate description of the electron‐correlated part of the interaction energy.
Knowledge, perception or disaster experience? The new determinants of household disaster preparedness behaviour in Bangladesh
Authors: Karim Azreen
Published: July 2024

This paper explores the relationship among education, knowledge, perception and disaster experience to investigate whether household disaster preparedness behaviour mitigates income losses. We employ instrumental variables approach and generate indigenous knowledge from a large‐scale dataset to examine responsiveness of disaster preparedness via unemployment and production. We identify disaster and climate knowledge perception as new determinant towards disaster risk reduction. Our findings suggest Disaster Preparedness Index (DPI) is almost 64% effective in mitigating household per capita net income loss in comparison with the mean via unemployment channel. We argue that informal education and community‐based training could bring more efficacies in this loss mitigation mechanism.
Clinical impacts of immunomodulator withdrawal from anti‐tumor necrosis factor combination therapy in pediatric inflammatory bowel disease
Authors: Iovino Nicholas A. , McClinchie Madeline G. , Abdel‐Rasoul Mahmoud , Boyle Brendan , Dotson Jennifer L. , Michel Hilary K. , Maltz Ross M.
Published: July 2024

Objectives

Combination therapy consists of both anti‐tumor necrosis factor (anti‐TNF) and an immunomodulator (IMM) and has been shown to improve outcomes in patients with inflammatory bowel disease (IBD). This study assesses the impacts of IMM withdrawal from combination therapy to anti‐TNF monotherapy in children with IBD.

Methods

This single‐center retrospective cohort study included children with IBD initiated on combination therapy between 2014 and 2019 who discontinued the IMM. We evaluated whether IMM withdrawal impacts laboratory values and disease activity. Linear mixed effects models with random intercepts were used to compare differences between groups. Chi‐square and Kruskal–Wallis tests were used for comparisons between patients who did and did not require subsequent escalation of therapy.

Results

One hundred and fifty‐two patients discontinued the IMM which did not significantly affect disease activity. However, 18% of patients escalated therapy after IMM withdrawal, primarily due to low anti‐TNF levels. Lower anti‐TNF and higher erythrocyte sedimentation rate (ESR) and C‐reactive protein (CRP) levels before IMM withdrawal were associated with subsequent escalation of therapy. Overall, there was no statistically significant effect on anti‐TNF drug levels. Patients with Crohn's disease (CD) on infliximab (IFX) and methotrexate (MTX) who discontinued the IMM had an increase in mean ESR and CRP (p < 0.05).

Conclusions

IMM withdrawal from anti‐TNF combination therapy may be considered safe in the setting of higher anti‐TNF levels and normal serum inflammatory markers. Clinicians should consider assessing anti‐TNF levels and inflammatory markers after IMM withdrawal, especially in patients with CD receiving IFX who discontinued MTX.
Panelists stress outreach, support to address LGBTQIA+ MH crisis
Authors: Canady Valerie A.
Published: July 2024

Creating a “safe space” for LGBTQIA+ individuals with mental health issues in health care settings and providing equity and inclusion training for providers and residents are a couple of the key points that three health care leaders who provide care to this population suggested in an American Psychiatric Association (APA) panel discussion last month.
Funktionelle Charakterisierung der Darmflora und ihrerhydrolytisch aktiven Enzyme ‐Trendbericht Biochemie 2024 (2/3)
Authors: Lakemeyer Markus , Seidel Julian
Published: July 2024

Chemische Proteinsynthese: Neue Techniken in der Durchflusschemie und selektive Ligationsmethoden ermöglichen, komplexe und präzise modifizierte Peptide und Proteine für biologische Anwendungen herzustellen. Funktionelle Charakterisierung: Mit Methoden aus Mikrobiologie, chemischer Biologie und Biochemie untersuchen Forschende die molekulare Funktion bakterieller Enzyme des Mikrobioms und decken so deren Relevanz bei der Entwicklung von Darmerkrankungen auf. DNA‐Origami: Biomoleküle auf mikro‐ und nanoskopischer Ebene zu untersuchen soll helfen, neue Therapeutika zu entwickeln, herzustellen und an ihren Zielort zu bringen. Besonders die Interaktionen von Proteinen miteinander und mit Ligandenmolekülen sind dabei wichtig.
Molecular‐Modelling‐Workshop in Erlangen
Authors: Horn Anselm
Published: July 2024

Der 36. Molecular Modelling Workshop (MMWS) der Molecular Graphics and Modeling Society – Deutschsprachige Sektion (MGMS‐DS) fand wie seit mehr als 15 Jahren in Erlangen statt. Zu der dreitägigen Veranstaltung Mitte März trafen sich etwa 80 Menschen von Universitäten und Unternehmen aus dem In‐ und Ausland.
Neue Wege zu künstlichen Zellen
Authors: Groß Michael
Published: July 2024

Mit Bio‐Nanotechnik lassen sich zellähnliche Gebilde herstellen, die eine oder mehrere Funktionen lebender Zellen erfüllen. Neue Methoden versprechen jetzt Fortschritte auf dem Weg zu Kunstzellen, die lebendigen mehr ähneln als je zuvor.
Prevalence of levator ani muscle injuries in primiparous women after delivery and their influence on pelvic floor disorders‐systematic review
Authors: Pessoa Patrícia , Carvalho Andreia , Mota Patrícia
Published: July 2024

Background

Studies show a significant association between the first vaginal delivery and injuries of the levator ani muscle (LAM), which can cause pelvic floor disorders (PFDs).

Objectives

This study aims to identify the prevalence of short and long‐term LAM injuries after vaginal delivery in primiparous women and its influence on PFDs.

Method

A systematic review was conducted according to the PRISMA methodology. The databases used were Pubmed, Cochrane, and PEDro. The quality assessment of the evidence was carried out using the Critical Appraisal Skills Programme (CASP). Both the selection of studies and their evaluation were done by two researchers and a third reviewer in cases of disagreement.

Results

From the search, 57 articles were gathered, and 19 were included to match the eligibility criteria. The prevalence of avulsion of the LAM was found in association with vaginal delivery between 13% and 28% ≤ 1 year after delivery and between 16% and 29% > 1 year after delivery. Ballooning was detected between 20% and 37% ≤ 1 year, and 33% of women > 1 year after delivery, appearing to be more common when compared to avulsion. Pelvic organ prolapse (POP) was considered the most common disorder associated with injuries of the LAM, and there seems to be some connection with sexual dysfunction.

Conclusion

Avulsion of the LAM and ballooning of the hiatal area have a high prevalence in primiparous women after vaginal delivery and have a strong direct relation to the development of POP.
Exploring nonprofit perspectives on CSR: The emergence of retail corporate volunteerism
Authors: Liang Xiaoyan , St. John Jeremy , Zheng Leven Jianwen , Zhang Xiwei
Published: July 2024

Corporate social responsibility (CSR) has predominantly been examined from a business standpoint, yet its implementation often involves the active participation of nonprofit organizations. While corporations may engage in CSR activities with the ultimate goal of business gain, questions arise regarding how these initiatives are perceived and utilized by their nonprofit partners to fulfill their missions. Surprisingly, limited research exists that explores CSR from the nonprofit standpoint. This study aims to bridge this gap by investigating the perspectives of nonprofits in relation to CSR initiatives, focusing on a case study of three nonprofit organizations operating in the Australia food rescue sector. By examining corporate volunteering programs as a specific CSR initiative, the study identifies both instrumental CSR and strategic CSR within nonprofits' perceptions of their CSR partnerships. Moreover, the study uncovers nuanced differences between nonprofits that choose to adopt retail corporate volunteerism—commercialize their corporate volunteering programs and those that reject such commercialization. These differences manifest in the form of strategic transactional CSR versus strategic relational CSR mindsets, as elucidated by Mirvis' (2012) CSR framework. This research contributes to the CSR literature by offering valuable insights from the nonprofit perspective. It also sheds light on the emerging phenomenon of retail corporate volunteerism and possible CSR motivations for its occurrence.
Evolving resistance landscape in gram‐negative pathogens: An update on β‐lactam and β‐lactam‐inhibitor treatment combinations for carbapenem‐resistant organisms
Authors: Koenig Christina , Kuti Joseph L.
Published: July 2024

Antibiotic resistance has become a global threat as it is continuously growing due to the evolution of β‐lactamases diminishing the activity of classic β‐lactam (BL) antibiotics. Recent antibiotic discovery and development efforts have led to the availability of β‐lactamase inhibitors (BLIs) with activity against extended‐spectrum β‐lactamases as well asKlebsiella pneumoniaecarbapenemase (KPC)‐producing carbapenem‐resistant organisms (CRO). Nevertheless, there is still a lack of drugs that target metallo‐β‐lactamases (MBL), which hydrolyze carbapenems efficiently, and oxacillinases (OXA) often present in carbapenem‐resistantAcinetobacter baumannii. This review aims to provide a snapshot of microbiology, pharmacology, and clinical data for currently available BL/BLI treatment options as well as agents in late stage development for CRO harboring various β‐lactamases including MBL and OXA‐enzymes.
Eine Wasserflasche im Sonnenlicht
Authors: Schlichting Hans Joachim
Published: July 2024

Eine vom Sonnenlicht durchstrahlte Wasserflasche bricht, streut, reflektiert das Licht und zeigt dies in farbigen Phänomenen.
A drastic post operative course after the resection of primary pulmonary choriocarcinoma in a male
Authors: Takahama Makoto
Published: July 2024

Primary pulmonary choriocarcinoma is a highly aggressive germ cell neoplasm and an extremely rare, especially in males. It is characterized by a poor response to therapy and shortened survival times. We present the case of primary pulmonary choriocarcinoma in a 46‐year‐old male. The patient was referred to our institute with cough, worsening dyspnea and hemoptysis. The contrast‐enhanced chest computed tomography revealed an avid enhanced 15 × 14 cm sized nodular lesion, in the left lower lung, which invaded into the diaphragm. After the embolization of the intercostal arteries, the tumour was resected successfully. However, the patient had died suddenly on the 28th day after the surgery. Autopsy was conducted and revealed that his cause of the death was the tumour emboli in the right coronary artery.
Palladium‐Silver Alloys Deposited on Different Carriers for Dehydrogenation of Formic Acid
Authors: Zeng Siyi , Li Haonan , Zhang Qian , Gong Xiangyi , Jin Shaohua , She Chongchong , Wang Junfeng , Li Lijie , Chen Kun , Wang Guanghui
Published: July 2024

Hydrogen (H2) is recognized as a clean energy carrier with great potential for the future energy systems. Given the existing challenges in direct H2 storage and delivery, the current option for utilizing hydrogen energy is to produce hydrogen from its storage carriers on‐site, and the development of a highly active, highly selective, and highly stable catalyst for H2 production is an important part of this. Herein, PdAg alloy was deposited on mesoporous carbon nitride (mpg‐C3N4) as a catalyst for the dehydrogenation of the formic acid (FA). The synergistic effect of Pd and Ag metals for catalysis was explored. The role of the supports on the catalytic performance was also demonstrated by depositing PdAg alloy on several carriers of Silica@Resorcinol‐Formaldehyde Spheres, Carbon Flower Particles and SBA‐15. Pd1Ag1/2/mpg‐C3N4 showed a considerable activity during FA dehydrogenation with a turnover frequency (TOF) value of 887 h−1 at 333 K, demonstrating that carbon nitride as a carrier has a significant enhancement on the catalytic hydrogen production from formic acid.
The Holy Grail of obstetric ultrasound: can artificial intelligence detect hard‐to‐identify fetal cardiac anomalies?
Authors: Drukker L.
Published: July 2024

Linked article: This Editorial comments on articles by Day et al. and Taksøe‐Vester et al.
Field observations of Easter weather on Snowdon from 1969 to 2010
Authors: Buchan Sinclair , Bowers D. G. , Nunes‐Vaz Rick
Published: July 2024

Students from Bangor University made weather observations on the slopes of Snowdon in their Easter holidays from 1969 to 2010. The air temperature decreased with altitude at a rate of about 10 degCkm−1, close to the dry adiabatic lapse rate, although the gradient was less when raining. Water temperatures also decreased with height but wind speeds, on average, increased. The eastern flank of the mountain was noticeably wetter and less windy than the north. Over the four decades, air temperatures increased by an average of 1.6 degC, equivalent to the mountain shrinking by 160m, based on the observed lapse rate.
Graphs in clusters: a hybrid approach to unsupervised extractive long document summarization using language models
Authors: Gokhan Tuba , Price Malcolm James , Lee Mark
Published: July 2024

Effective summarization of long documents is a challenging task. When addressing this challenge, Graph and Cluster-Based methods stand out as effective unsupervised solutions. Graph-Based Unsupervised methods are widely employed for summarization due to their success in identifying relationships within documents. Cluster-Based methods excel in minimizing redundancy by grouping similar content together before generating a concise summary. Therefore, this paper merges Cluster-Based and Graph-Based methods by applying language models for Unsupervised Extractive Summarization of long documents. The approach simultaneously extracts key information while minimizing redundancy. First, we use BERT-based sentence embeddings to create sentence clusters using k-means clustering and select the optimum number of clusters using the elbow method to ensure that sentences are categorized based on their semantic similarities. Then, the TextRank algorithm is employed within each cluster to rank sentences based on their importance and representativeness. Finally, the total similarity score of the graph is used to rank the clusters and eliminate less important sentence groups. Our method achieves comparable or better summary quality and reduced redundancy compared to both individual Cluster-Based and Graph-Based methods, as well as other supervised and Unsupervised baseline models across diverse datasets.
Project LISTEN: Foundations and Development of a Peer Empowerment Program for Caregivers of Children with Variations of Sex Characteristics
Authors: Scranton Bonnie , Doherty Meredith
Published: July 2024

Nearly 2% of the population is born with intersex traits or variations of sex characteristics (VSC). Marginalization of people with VSC whose experience of social isolation and stigma can lead to mental health challenges and low degrees of medical and self-empowerment. Infants and children with VSC rely on caregivers to make decisions which impact their medical and social-emotional wellbeing. Interview recordings were analyzed using Interpretive Phenomenological Analysis (IPA) and generated four preliminary themes that will be used to develop a logic model to inform the development of a novel peer-empowerment intervention: (1) the isolating and overwhelming experience of learning about child’s VSC; (2) caregivers desire early access to education and information; (3) connecting with peer support provides reassurance and lessens stigma; (4) developing skills of communication and advocacy help empower parents. Features of post-traumatic growth were endorsed by caregivers. In partnership with an advisory group of stakeholders, findings from this study will be used to develop a logic model of the psychological, social, and environmental determinants that our intervention will target to improve health and quality of life outcomes for new parents of children with VSC. Project LISTEN (Let Intersex Stories Teach, Enlighten, and Nurture) applies the concepts of epistemic justice and health liberation to support, educate, and empower caregivers of children with VSC. Clinical social workers are ideal champions for peer empowerment programs that work to develop critical consciousness in those who have been socially marginalized.
Bacterial toxicity of Acetaminophen and Edaravone, and their binary mixtures: experimental and predicted values using traditional and novel Van Laar-based models
Authors: Álvarez-Escalante Iván , Martínez-Páramo Sonia , Irusta-Mata Rubén
Published: July 2024

In recent years, the presence of Pharmaceutical Active Compounds (PhACs) in ecosystems has become a serious environmental problem due to their capacity to induce harmful effects at extremely low concentrations in both humans and wildlife. Water treatment plants have not been designed to remove these types of compounds efficiently. Thus, the detection of these pollutants is essential to evaluate their negative impacts and is one of the emerging issues in environmental chemistry. The main objective of this study is to determine the bacterial toxicity of two PhACs (both individually and as a mixture) through the quantification of bioluminescence inhibition in the marine bacteria Aliivibrio fischeri, a commonly used method in short-term toxicity tests. In this work, Acetaminophen and Edaravone, two drugs approved by the Food and Drug Administration, have been studied. The acute toxicity of these PhACs has been tested at two exposure times (5 and 15 min) and different concentrations, by estimation of the median effective concentration (EC50) for each individual compound or in combination at different concentrations. Moreover, the EC50 of the binary mixtures Acetaminophen/Edaravone have been forecast using two traditional predictive models, Concentration Addition and Independent Action. The results show that toxicity decreases with exposure time and depends on the concentration tested. Furthermore, a novel semi-empirical Van Laar-based model has been proposed and validated with the experimental data from this study and literature data, obtaining satisfactory estimations of the EC50 for binary mixtures.