bluuebunny/crossref_metadata_2025 huggingface dataset:
Creation of an international laboratory network towards global microplastics monitoring harmonisation
Authors: Bakir Adil , McGoran Alexandra R. , Silburn Briony , Russell Josie , Nel Holly , Lusher Amy L. , Amos Ruth , Shadrack Ronick S. , Arnold Shareen J. , Castillo Cecy , Urbina Joaquin F. , Barrientos Eduardo , Sanchez Henry , Pillay Keshnee , Human Lucienne , Swartbooi Tarryn , Cordova Muhammad Reza , Sani Sofia Yuniar , Wijesinghe T. W. A. Wasantha , Amarathunga A. A. Deeptha , Gunasekara Jagath , Somasiri Sudarshana , Mahatantila Kushani , Liyanage Sureka , Müller Moritz , Hee Yet Yin , Onda Deo Florence , Jansar Khairiatul Mardiana , Shiraz Zana , Amir Hana , Mayes Andrew G.
Published: June 2024

Infrastructure is often a limiting factor in microplastics research impacting the production of scientific outputs and monitoring data. International projects are therefore required to promote collaboration and development of national and regional scientific hubs. The Commonwealth Litter Programme and the Ocean Country Partnership Programme were developed to support Global South countries to take actions on plastics entering the oceans. An international laboratory network was developed to provide the infrastructure and in country capacity to conduct the collection and processing of microplastics in environmental samples. The laboratory network was also extended to include a network developed by the University of East Anglia, UK. All the laboratories were provided with similar equipment for the collection, processing and analysis of microplastics in environmental samples. Harmonised protocols and training were also provided in country during laboratory setup to ensure comparability of quality-controlled outputs between laboratories. Such large networks are needed to produce comparable baseline and monitoring assessments.
Basic host response parameters to classify mortality risk in COVID-19 and community-acquired pneumonia
Authors: Menéndez Rosario , Méndez Raúl , González-Jiménez Paula , Latorre Ana , Reyes Soledad , Zalacain Rafael , Ruiz Luis A. , Serrano Leyre , España Pedro P. , Uranga Ane , Cillóniz Catia , Gaetano-Gil Andrea , Fernández-Félix Borja M. , Pérez-de-Llano Luis , Golpe Rafael , Torres Antoni
Published: June 2024

Improved phenotyping in pneumonia is necessary to strengthen risk assessment. Via a feasible and multidimensional approach with basic parameters, we aimed to evaluate the effect of host response at admission on severity stratification in COVID-19 and community-acquired pneumonia (CAP). Three COVID-19 and one CAP multicenter cohorts including hospitalized patients were recruited. Three easily available variables reflecting different pathophysiologic mechanisms—immune, inflammation, and respiratory—were selected (absolute lymphocyte count [ALC], C-reactive protein [CRP] and, SpO2/FiO2). In-hospital mortality and intensive care unit (ICU) admission were analyzed as outcomes. A multivariable, penalized maximum likelihood logistic regression was performed with ALC (< 724 lymphocytes/mm3), CRP (> 60 mg/L), and, SpO2/FiO2 (< 450). A total of 1452, 1222 and 462 patients were included in the three COVID-19 and 1292 in the CAP cohort for the analysis. Mortality ranged between 4 and 32% (0 to 3 abnormal biomarkers) and 0–9% in SARS-CoV-2 pneumonia and CAP, respectively. In the first COVID-19 cohort, adjusted for age and sex, we observed an increased odds ratio for in-hospital mortality in COVID-19 with elevated biomarkers altered (OR 1.8, 3, and 6.3 with 1, 2, and 3 abnormal biomarkers, respectively). The model had an AUROC of 0.83. Comparable findings were found for ICU admission, with an AUROC of 0.76. These results were confirmed in the other COVID-19 cohorts Similar OR trends were reported in the CAP cohort; however, results were not statistically significant. Assessing the host response via accessible biomarkers is a simple and rapidly applicable approach for pneumonia.
Predictive biomarkers of COVID-19 prognosis identified in Bangladesh patients and validated in Japanese cohorts
Authors: Uno Kazuko , Hasan Abu , Nakayama Emi E. , Rahim Rummana , Harada Hiromasa , Kaneko Mitsunori , Hashimoto Shoji , Tanaka Toshio , Matsumoto Hisatake , Fujimiya Hitoshi , Shioda Tatsuo , Rahman Mizanur , Yoshizaki Kazuyuki
Published: June 2024

Despite high vaccination rates globally, countries are still grappling with new COVID infections, and patients diagnosed as mild dying at home during outpatient treatment. Hence, this study aim to identify, then validate, biomarkers that could predict if newly infected COVID-19 patients would subsequently require hospitalization or could recover safely with medication as outpatients. Serum cytokine/chemokine data from 129 COVID-19 patients within 7 days after the onset of symptoms in Bangladesh were used as training data. The majority of patients were infected with the Omicron variant and over 88% were vaccinated. Patients were divided into those with mild symptoms who recovered, and those who deteriorated to moderate or severe illness. Using the Lasso method, 15 predictive markers were identified and used to classify patients into these two groups. The biomarkers were then validated in a cohort of 194 Covid patients in Japan with a predictive accuracy that exceeded 80% for patients infected with Delta and Omicron variants, and 70% for Wuhan and Alpha variants. In an environment of widespread vaccination, these biomarkers could help medical practitioners determine if newly infected COVID-19 patients will improve and can be managed on an out-patient basis, or if they will deteriorate and require hospitalization.
Time trends in the mortality of testicular cancer across the BRICS: an age-period-cohort analysis for the GBD 2019
Authors: Xu Yuting , Xie Shudong , Zhou Chengyu , Zhu Liping , Tong Yao , Munoz Alvaro , Wu Yuhang , Li Xuhong
Published: June 2024

Testicular cancer (TCa) is a rare but impactful malignancy that primarily affects young men. Understanding the mortality rate of TCa is crucial for improving prevention and treatment strategies to reduce the risk of death among patients. We obtained TCa mortality data by place (5 countries), age (20–79 years), and year (1990–2019) from the Global Burden of Disease Study 2019. Age-period-cohort model was used to estimate the net drift, local drift, age effects, period and cohort effects. In 2019, the global mortality of TCa increased to 10842 (95% UI 9961, 11902), with an increase of 50.08% compared to 1990.The all-age mortality rate for TCa in 2019 increased from 0.17/100,000 (95% UI 0.13, 0.20) in China to 0.48/100,000 (95% UI 0.38, 0.59) in Russian Federation, whereas the age-standardized mortality rate in 2019 was highest in the South Africa 0.47/100,000 (95% UI 0.42, 0.53) and lowest in the China 0.16/100,000 (95% UI 0.13, 0.19). China's aging population shifts mortality patterns towards the elderly, while in Russian Federation, young individuals are primarily affected by the distribution of deaths. To address divergent TCa mortality advancements in BRICS countries, we propose a contextually adaptive and resource-conscious approach to prioritize TCa prevention. Tailoring strategies to contextual diversity, including policy frameworks, human resources, and financial capacities, will enhance targeted interventions and effectiveness in reducing TCa mortality.
New molecular and macroscopic understandings of novel green chemicals based on Xanthan Gum and bio-surfactants for enhanced oil recovery
Authors: Rezaei Arezoo , Karami Saeed , Karimi Amir Mohammad , Vatanparast Hamid , Sadeghnejad Saeid
Published: June 2024

This research investigates the interactions between a novel environmentally friendly chemical fluid consisting of Xanthan gum and bio-based surfactants, and crude oil. The surfactants, derived from various leaves using the spray drying technique, were characterized using Fourier-transform infrared (FTIR) spectroscopy, zeta potential analysis, Dynamic light scattering, and evaluation of critical micelle concentration. Static emulsion tests were conducted to explore the emulsification between crude oil and the polymer-surfactant solution. Analysis of the bulk oil FTIR spectra revealed that saturated hydrocarbons and light aromatic hydrocarbons exhibited a higher tendency to adsorb onto the emulsion phase. Furthermore, the increased presence of polar hydrocarbons in emulsion phases generated by polar surfactants confirmed the activation of electrostatic forces in fluid–fluid interactions. Nuclear magnetic resonance spectroscopy showed that the xanthan solution without surfactants had a greater potential to adsorb asphaltenes with highly fused aromatic rings, while the presence of bio-based surfactants reduced the solution's ability to adsorb asphaltenes with larger cores. Microfluidic tests demonstrated that incorporating surfactants derived from Morus nigra and Aloevera leaves into the xanthan solution enhanced oil recovery. While injection of the xanthan solution resulted in a 49.8% recovery rate, the addition of Morus nigra and Aloevera leaf-derived surfactants to the xanthan solution increased oil recovery to 58.1% and 55.8%, respectively.
Investigation of physical and electrical properties of a suboxide layer at Si/Si-hexafluoride interface
Authors: Kalem Seref
Published: June 2024

The silicon suboxide SiOx (x < 2.0) offers promising industrial application possibilities ranging from electrodes in lithium-ion batteries, which are used widely in electrical vehicles and portable devices to sensing applications. Therefore, a low cost, environmental friendly and high performance silicon oxide materials are required for an appropriate operation of any electronic gadget. In this work, we report on the physical and electrical properties of a suboxide layer of up to 1 μm, which was grown on silicon during the formation of a dielectric layer, namely the ammonium silicon hexafluoride. It is a stable oxide exhibiting light emission from 400 to 1700 nm offering scalable and cost-effective large area processing capability. The measurement results reveal interesting properties, which are required to be understood clearly before proceeding with any suitable application. The results have been analyzed using state-of-the-art physical and electrical characterization techniques such as ellipsometry, AFM, SEM, FTIR, photoluminescence lifetime and resistive switching measurements to determine structural, optical and electrical properties. At 300 K the carrier lifetime measurements reveal the lifetime values ranging from about few tens of picosecond up to 4500 picoseconds. Scanning probe analysis indicate a surface roughness of about 30 Å. Resistive memory forming was observed also in these layers at relatively low power thresholds. We provide a comprehensive description of the physical and electrical properties in order to clarify the origin of the observed features. The wavelength dependent real $${\varepsilon }_{1}(\omega )$$

ε
1

(
ω
)

and the imaginary $${\varepsilon }_{2}\left(\omega \right)$$

ε
2

ω

dielectric functions provided useful insights on optical properties. A lookout is given for the possible applications of this special SiOx dielectric oxide layer.
Proprietary alpha-amylase inhibitor formulation from white kidney bean (Phaseolus vulgaris L.) promotes weight and fat loss: a 12-week, double-blind, placebo-controlled, randomized trial
Authors: Jäger Ralf , Abou Sawan Sidney , Purpura Martin , Grube Barbara , Röske Yvette , De Costa Patricia , Chong Pee-Win
Published: June 2024

White kidney bean (Phaseolus vulgaris L.) extracts can aid weight management by reducing calorie intake from complex carbohydrates through alpha-amylase inhibition. We examined the impact of a proprietary aqueous extract from whole dried white kidney beans standardized by its alpha-amylase inhibitor activity (Phase 2 white kidney bean extract (WKBE)) on weight management in subjects with overweight and moderate obesity. In a randomized, double-blind, placebo-controlled fashion, 81 participants completed the study and ingested either a high dose of Phase 2 (1000 mg, WKBE HIGH), a low dose (700 mg, WKBE LOW), or a matching placebo (microcrystalline cellulose, PLA) three times a day, 30 min before meals, for 12 weeks during a calorie restricted diet. In a dose-dependent manner, Phase 2 significantly reduced body weight, fat mass, BMI, waist, hip and in the WKBE HIGH group thigh circumference. Phase 2 is an effective and safe supplement aiding weight and fat loss. ClinicalTrials.gov identifier NCT02930668.
A new intervention to prevent social isolation in people with complex communication needs
Authors: Canossa Dias João , Mineiro Ana , Damen Saskia
Published: June 2024

While implementing communication interventions, practitioners follow diverse theoretical models. Different conceptual orientations influence the way professionals embrace the subject of communication and its disorders. This research project explores the co-creation and validation of a new model and intervention program to analyze and improve communication between persons with Complex Communication Needs and their caregivers. The methodology incorporated a comprehensive narrative review, as foundation for the new model and intervention proposal. Succeeding this stage, the team implemented an online Delphi Panel to improve and validate these results, involving 17 international renowned experts. Following the Appropriateness Method, 25 indications were subject to scrutiny and rated as appropriate with minimal values of disagreement among the evaluators. Qualitative feedback was used to improve the research products. Quality assurance measures were taken to ensure quality and transparency of the results. A new conceptual framework of atypical interpersonal communication and intervention program result from the investigation. The new model is inspired by the Transactional model and principles of Dialogism. The intervention consists of consultations with caregivers, using video analysis and a dialogical methodology to enhance communication. The next research phase is to pilot-test the intervention program with clinicians supporting persons with disability at risk of social isolation.
Combined interaction of fungicides binary mixtures: experimental study and machine learning-driven QSAR modeling
Authors: Abbod Mohsen , Mohammad Ahmad
Published: June 2024

Fungicide mixtures are an effective strategy in delaying the development of fungicide resistance. In this research, a fixed ratio ray design method was used to generate fifty binary mixtures of five fungicides with diverse modes of action. The interaction of these mixtures was then analyzed using CA and IA models. QSAR modeling was conducted to assess their fungicidal activity through multiple linear regression (MLR), support vector machine (SVM), and artificial neural network (ANN). Most mixtures exhibited additive interaction, with the CA model proving more accurate than the IA model in predicting fungicidal activity. The MLR model showed a good linear correlation between selected theoretical descriptors by the genetic algorithm and fungicidal activity. However, both ML-based models demonstrated better predictive performance than the MLR model. The ANN model showed slightly better predictability than the SVM model, with R2 and R2cv at 0.91 and 0.81, respectively. For external validation, the R2test value was 0.845. In contrast, the SVM model had values of 0.91, 0.78, and 0.77 for the same metrics. In conclusion, the proposed ML-based model can be a valuable tool for developing potent fungicidal mixtures to delay fungicidal resistance emergence.
Characteristics and risk assessment of potentially toxic elements pollution in river water and sediment in typical gold mining areas of Northwest China
Authors: Luo Yuhu , Wang Na , Liu Zhe , Sun Yingying , Lu Nan
Published: June 2024

To assess the concentration characteristics and ecological risks of potential toxic elements (PTEs) in water and sediment, 17 water samples and 17 sediment samples were collected in the Xiyu River to analyze the content of Cr, Ni, As, Cu, Zn, Pb, Cd and Hg, and the environmental risks of PTEs was evaluated by single-factor pollution index, Nemerow comprehensive pollution index, potential ecological risk, and human health risk assessment. The results indicated that Hg in water and Pb, Cu, Cd in sediments exceeded the corresponding environmental quality standards. In the gold mining factories distribution river section (X8-X10), there was a significant increase in PTEs in water and sediments, indicating that the arbitrary discharge of tailings during gold mining flotation is the main cause of PTEs pollution. The increase in PTEs concentration at the end of the Xiyu River may be related to the increased sedimentation rate, caused by the slowing of the riverbed, and the active chemical reactions at the estuary. The single-factor pollution index and Nemerow pollution index indicated that the river water was severely polluted by Hg. Potential ecological risk index indicated that the risk of Hg in sediments was extremely high, the risk of Cd was high, and the risk of Pb and Cu was moderate. The human health risk assessment indicated that As in water at point X10 and Hg in water at point X9 may pose non-carcinogenic risk to children through ingestion, and As at X8–X10 and Cd at X14 may pose carcinogenic risk to adults through ingestion. The average HQingestion value of Pb in sediments was 1.96, indicating that the ingestion of the sediments may poses a non-carcinogenic risk to children, As in the sediments at X8–X10 and X15–X17 may pose non-carcinogenic risk to children through ingestion.
Effect duration of lumbar sympathetic ganglion neurolysis in patients with complex regional pain syndrome: a prospective observational study
Authors: Choi Eun Joo , Kim Sunmin , Lim Dongsik , Jin Hyun Seung , Hong Sung Man , Lee Pyung Bok , Nahm Francis Sahngun
Published: June 2024

Lumbar sympathetic ganglion neurolysis (LSGN) has been used for long-term pain relief in patients with complex regional pain syndrome (CRPS). However, the actual effect duration of LSGN has not been accurately measured. This prospective observational study measured the effect duration of LSGN in CRPS patients and investigated the relationship between temperature change and pain relief. After performing LSGN, the skin temperatures of both the maximum pain site and the plantar area in the affected and unaffected limbs were measured by infrared thermography, and pain intensity was assessed before and at 2 weeks, 1 month, and 3 months. The median time to return to baseline temperature was calculated using survival analysis. The skin temperature increased significantly at all-time points relative to baseline in both regions (maximum pain site: 1.4 °C ± 1.0 °C, plantar region: 1.28 °C ± 0.8 °C, all P < 0.001). The median time to return to baseline temperature was 12 weeks (95% confidence interval [CI] 7.7–16.3) at the maximum pain site and 12 weeks (95% CI 9.4–14.6) at the plantar area. Pain intensity decreased significantly relative to baseline, at all-time points after LSGN. In conclusion, the median duration of the LSGN is estimated to be 12 weeks.
Compound heterozygous mutations in a mouse model of Leber congenital amaurosis reveal the role of CCT2 in photoreceptor maintenance
Authors: Suga Akiko , Minegishi Yuriko , Yamamoto Megumi , Ueda Koji , Iwata Takeshi
Published: June 2024

TRiC/CCT is a chaperonin complex required for the folding of cytoplasmic proteins. Although mutations in each subunit of TRiC/CCT are associated with various human neurodegenerative diseases, their impact in mammalian models has not yet been examined. A compound heterozygous mutation in CCT2 (p.[Thr400Pro]; p.[Arg516His]) is causal for Leber congenital amaurosis. Here, we generate mice carrying each mutation and show that Arg516His (R516H) homozygosity causes photoreceptor degeneration accompanied by a significant depletion of TRiC/CCT substrate proteins in the retina. In contrast, Thr400Pro (T400P) homozygosity results in embryonic lethality, and the compound heterozygous mutant (T400P/R516H) mouse showed aberrant cone cell lamination and died 2 weeks after birth. Finally, CCDC181 is identified as a interacting protein for CCTβ protein, and its localization to photoreceptor connecting cilia is compromised in the mutant mouse. Our results demonstrate the distinct impact of each mutation in vivo and suggest a requirement for CCTβ in ciliary maintenance.
Inheritance of H3K9 methylation regulates genome architecture in Drosophila early embryos
Authors: Atinbayeva Nazerke , Valent Iris , Zenk Fides , Loeser Eva , Rauer Michael , Herur Shwetha , Quarato Piergiuseppe , Pyrowolakis Giorgos , Gomez-Auli Alejandro , Mittler Gerhard , Cecere Germano , Erhardt Sylvia , Tiana Guido , Zhan Yinxiu , Iovino Nicola
Published: June 2024

Constitutive heterochromatin is essential for transcriptional silencing and genome integrity. The establishment of constitutive heterochromatin in early embryos and its role in early fruitfly development are unknown. Lysine 9 trimethylation of histone H3 (H3K9me3) and recruitment of its epigenetic reader, heterochromatin protein 1a (HP1a), are hallmarks of constitutive heterochromatin. Here, we show that H3K9me3 is transmitted from the maternal germline to the next generation. Maternally inherited H3K9me3, and the histone methyltransferases (HMT) depositing it, are required for the organization of constitutive heterochromatin: early embryos lacking H3K9 methylation display de-condensation of pericentromeric regions, centromere-centromere de-clustering, mitotic defects, and nuclear shape irregularities, resulting in embryo lethality. Unexpectedly, quantitative CUT&Tag and 4D microscopy measurements of HP1a coupled with biophysical modeling revealed that H3K9me2/3 is largely dispensable for HP1a recruitment. Instead, the main function of H3K9me2/3 at this developmental stage is to drive HP1a clustering and subsequent heterochromatin compaction. Our results show that HP1a binding to constitutive heterochromatin in the absence of H3K9me2/3 is not sufficient to promote proper embryo development and heterochromatin formation. The loss of H3K9 HMTs and H3K9 methylation alters genome organization and hinders embryonic development.
Thermally assisted optical processes in InP/ZnS quantum dots
Authors: Savchenko Sergey , Vokhmintsev Alexander , Karabanalov Maksim , Zhang Yanning , Henaish Ahmed , Neogi Arup , Weinstein Ilya
Published: June 2024

The optical bands of InP/ZnS QDs shift due to acoustic phonon interactions. Exciton emission quenching happens as electrons escape from the core to the shell via a distributed barrier, with quenching decreasing as shell thickness increases.
Chiral bisphosphine Ph-BPE ligand: a rising star in asymmetric synthesis
Authors: Mei Peifeng , Ma Zibin , Chen Yu , Wu Yue , Hao Wei , Fan Qing-Hua , Zhang Wen-Xiong
Published: June 2024

The review summarizes the increasing applications of the chiral bisphosphine ligand Ph-BPE in catalytic asymmetric reactions in the past twenty years.
Mechanistic insights into bismuth(iii) inhibition of SARS-CoV-2 helicase
Authors: Wei Xueying , Chan Chun-Lung , Zhou Ying , Tang Kaiming , Chen Jingxin , Wang Suyu , Chan Jasper Fuk-Woo , Yuan Shuofeng , Li Hongyan , Sun Hongzhe
Published: June 2024

Helicase(nsp13) is an important target of bismuth-based antivirals by metal-tagged antibody-based approach.
Development and application of a CNT–Ag–Cu–Al/PS-based paper electrode for detecting diverse analytes in complex matrices
Authors: Zhang Zhiming , Zhu Lixuan , Zhang Yan , Zong Yanan , Li Yun , Zheng Yajun , Meng Mei , Zhang Zhiping
Published: June 2024

A multifunctional CNT–Ag–Cu–Al/PS paper-based electrode was developed for the highly sensitive detection of glucose, oxytetracycline, and hydroquinone in complex matrices.
A fluorescence probe with targeted mitochondria for detecting hydrogen peroxide in vitro and in diabetic mice
Authors: Wang Yi-Ru , Qiao Fu-Qiang , Tan Yu-Wei , Hu Jia-Ling , Zhang Ai-Hong , Liang Ting , Liu Xu-Ying , Song Hong-Ru , Kang Yan-Fei
Published: June 2024

We designed and prepared probe W-1 for the detection of H2O2.
Evolution of catalyst design for controlled synthesis of chiral single-walled carbon nanotubes
Authors: Zhang Xinyu , Wang Xiuxia , Zhu Linxi , Yu Yi , Yang Hongfeng , Zhang Shuchen , Hu Yue , Huang Shaoming
Published: June 2024

Three strategies to realize the chirality-controlled growth of SWCNTs are presented.
Pyridine–borane complex-catalysed thioesterification: the direct conversion of carboxylic acids to thioesters
Authors: Wang Ming-Chuan , Yang Xue-Ying , Zhou Jian-Feng , Zhang Wan-Xuan , Li Bin-Jie
Published: June 2024

The direct thioesterification of carboxylic acids was catalysed by a pyridine–borane complex, and this protocol features broad substrate scope and good functional group tolerance and extends the utility of pyridine–borane complexes as new catalysts.
Recent advances in circularly polarized luminescence of planar chiral organic compounds
Authors: Chen Jin-Fa , Gao Qing-Xiu , Yao Hong , Shi Bingbing , Zhang You-Ming , Wei Tai-Bao , Lin Qi
Published: June 2024

This review overviews recent research on circularly polarized luminescence from planar chiral organic compounds, focusing on their synthetic strategies, properties and applications.
NMR-guided refinement of crystal structures using 15N chemical shift tensors
Authors: Toomey Ryan , Wang Luther , Heider Emily C. , Hartman Joshua D. , Nichols Alexander J. , Myles Dean A. A. , Gardberg Anna S. , McIntyre Garry J. , Zeller Matthias , Mehta Manish A. , Harper James K.
Published: June 2024

An NMR-guided procedure for refining crystal structures has recently been introduced and shown to produce unusually high resolution structures.
NIR-enhanced multi-mode catalytic activity over Pd nanocrystals sandwiched within magnetic polydopamine hollow spheres
Authors: Jin Jie , Li Haoran , Wu Shanshan , Wang Jing , Fang Qunling , Xu Chunyan , Xu Yunqi , Kong Weili , Wang Di , Xuan Shouhu
Published: June 2024

A multi-mode magnetic nanocatalyst shows typical photothermal enhancing catalytic effect under near-infrared (NIR) light irradiation.
A many-body energy decomposition analysis (MB-EDA) scheme based on a target state optimization self-consistent field (TSO-SCF) method
Authors: Tang Zhen , Zhu Hong , Pan Zhijun , Gao Jiali , Zhang Jun
Published: June 2024

In this paper, we combine an energy decomposition analysis (EDA) scheme with many-body expansion (MBE) to develop a MB-EDA method to study the cooperative and anti-cooperative effects in molecular cluster systems.
Why do dipole moments of HCl–water clusters fail to determine acid dissociation?
Authors: Zhuang Lei , Wang Jing , Wan Jianguo , Huang Chuanfu
Published: June 2024

This paper quantitatively examines why dipole moments of HCl(H2O)n=1–8 cannot serve as the dissociation criterion for acid molecules using the Hirshfeld-I approach.
Reactive collisions between electrons and BeH+ above dissociation threshold
Authors: Djuissi Emerance , Boffelli Jeoffrey , Hassaine Riyad , Pop Nicolina , Laporta Vincenzo , Chakrabarti Kalyan , Ayouz Mehdi , Bultel Arnaud , Mezei János Zsolt , Schneider Ioan F.
Published: June 2024

Previous studies of dissociative recombination and vibrational excitation of BeH+ are extended to high collision energy, taking into account vibrational continua -dissociative excitation-and several Rydberg series of dissociative states of BeH+.
Correction: N-Nitrosodimethylamine (NDMA) formation and mitigation in potable reuse treatment trains employing ozone and biofiltration
Authors: Bacaro Fernanda , Dickenson Eric , Trenholm Rebecca A. , Gerrity Daniel
Published: June 2024

Correction for ‘N-Nitrosodimethylamine (NDMA) formation and mitigation in potable reuse treatment trains employing ozone and biofiltration’ by Fernanda Bacaro et al., Environ. Sci.: Water Res. Technol., 2019, 5, 713–725, https://doi.org/10.1039/C8EW00926K.
Predictive crystallography at scale: mapping, validating, and learning from 1000 crystal energy landscapes
Authors: Taylor Christopher R. , Butler Patrick W. V. , Day Graeme M.
Published: June 2024

We demonstrate the reliability and scalability of computational crystal structure prediction (CSP) methods for small, rigid organic molecules by performing in-depth CSP investigations for over 1000 such compounds.
Hand-held all-in-one (HAO) self-test kit for rapid and on-site detection of SARS-CoV-2 with colorimetric LAMP
Authors: Wang Qingyang , Heo Woong , Choi Seoyeon , Jang Woongsik , Lim Chae Seung , Jung Hyo-Il
Published: June 2024

A hand-held all-in-one (HAO) device applied with c-LAMP for on-site SARS-CoV-2 RNA detection. Simplifying laboratory nucleic acid amplification enables sample-to-answer for distinguishing COVID-19 patients from healthy individuals in 30 min.
Phosphonodiamidate prodrugs of phosphoantigens (ProPAgens) exhibit potent Vγ9/Vδ2 T cell activation and eradication of cancer cells
Authors: Xu Qin , Sharif Maria , James Edward , Dismorr Jack O. , Tucker James H. R. , Willcox Benjamin E. , Mehellou Youcef
Published: June 2024

Phosphonodiamidate prodrugs of the monophosphonate derivatives of HMBPP, a natural phosphoantigen, exhibit potent activation of Vγ9Vδ2 T cells resulting in the lysis of bladder cancer cells in vitro.
Novel asymmetric biscarbothioamides as Alzheimer's disease associated cholinesterase inhibitors: synthesis, biological activity, and molecular docking studies
Authors: Muğlu Halit , Yakan Hasan , Erdoğan Musa , Topal Fevzi , Topal Meryem , Türkeş Cüneyt , Beydemir Şükrü
Published: June 2024

Investigating innovative frameworks for addressing Alzheimer's disease is a challenging goal. In this specific scenario, a selection of asymmetric biscarbothioamide derivatives (3a–l) with different substitutions has been carefully formulated and successfully synthesized.
Room temperature ferroelectricity and an electrically tunable Berry curvature dipole in III–V monolayers
Authors: Naseer Ateeb , Priydarshi Achintya , Ghosh Pritam , Ahammed Raihan , Chauhan Yogesh Singh , Bhowmick Somnath , Agarwal Amit
Published: June 2024

Group III–V monolayers: Potential room temperature 2D ferroelectric for next generation device applications.
Surface defect mitigation via alkyl-ligand-controlled purification for stable and high-luminescence perovskite quantum dots
Authors: Im Tae Yong , Kim Jin Young , Jang Woongsik , Wang Dong Hwan
Published: June 2024

We investigated the interaction of methyl acetate with amine ligands of different alkyl-chain lengths. As a result, it was confirmed that PQDs using hexylamine (C6) had the best luminescence (QY: 79.2%) and stability due to the enhanced MeOAc effect.
Novel BODIPY-based MOFs toward high-efficiency photocatalytic oxidation of sulfides and arylboronic acids
Authors: Kang Qian , Wang Shao-Dan , Guo Jie , Mo Kai-Li , Lv Kang-Le , Wen Li-Li
Published: June 2024

Novel visible-light-responsive BODIPY-based MOFs exhibited excellent photocatalytic activity toward oxidation of sulfides and arylboronic acids under ambient conditions, which was attributed to the active oxygen species produced in the reaction.
A polar two-dimensional lead-free hybrid perovskite for self-powered polarization-sensitive photodetection
Authors: Liu Cheng-Dong , Fan Chang-Chun , Liang Bei-Dou , Zhang Wen
Published: June 2024

The first polar 2D lead-free hybrid perovskite (4BrPEA)3BiI6 was synthesized by reducing the occupancy rate of Bi3+ ions, and the self-powered polarization-sensitive photodetector achieved a large photocurrent anisotropy factor of 2.16.
Enhancing acidic hydrogen evolution through pyrrolic nitrogen-doped reduced graphene oxide triggering two-electron oxygen reduction
Authors: Hou Zhiqiang , Jiang Hui , Guo Yanru , Huang Kejing , Zhao Fei , Xu Yongyan , Peng Peng , Zou Shiyu , Yan Jianjun , Zhang Junjun
Published: June 2024

The Ni/N/O-GO/Ni electrode demonstrates enhanced hydrogen evolution reaction performance, facilitated by the concurrent two-electron oxygen reduction reaction.
AIE-active vitrimer with photoluminescence, reprocessability and shape memory effects
Authors: Niu Hongyao , Deng Zhou , Wang Fenfen , Sun Pingchuan
Published: June 2024

An AIE-active vitrimer is successfully synthesized through the crosslinking of epoxy derivatives of tetraphenylethylene. This vitrimer demonstrates photoluminescence and remarkable properties in terms of reshaping, reprocessing, and shape memory.
Cobalt-catalyzed dehydrative approach for the synthesis of unsymmetric disiloxanes and polysiloxanes
Authors: Yang Bing-Bin , Guo Peng , He Xinglei , Ye Ke-Yin
Published: June 2024

A highly selective and scalable dehydrative approach for the synthesis of unsymmetric disiloxanes and polysiloxanes is reported using Earth-abundant cobalt catalyst under an air atmosphere.
Machine learning-based prediction of fish acute mortality: implementation, interpretation, and regulatory relevance
Authors: Gasser Lilian , Schür Christoph , Perez-Cruz Fernando , Schirmer Kristin , Baity-Jesi Marco
Published: June 2024

The study focuses on the implementation and interpretation of four state-of-the-art machine learning methods coupled with six molecular representations to predict fish acute mortality.
Gibberellin-biosynthetic ent-kaurene synthases in higher plants do not require their non-catalytic domains for the catalysis
Authors: Oshikawa So , Naoe Ayaka , Moriya Tomoka , Hasegawa Yuto , Nakasato Momoko , Ogawa Yuga , Wakabayashi Hiroki , Itoh Akira , Takeda-Kimura Yuri , Miyazaki Sho , Kawaide Hiroshi , Toyomasu Tomonobu
Published: June 2024

ent-Kaurene is a biosynthetic intermediate diterpene of phytohormone gibberellins, and is biosynthesized from geranylgeranyl diphosphate via ent-copalyl diphosphate (ent-CDP). The successive cyclization is catalyzed by two distinct diterpene synthases, ent-CDP synthase (ent-CPS) and ent-kaurene synthase (KS). Homologs of these diterpene synthase genes have been reported to be involved in the biosynthesis of specialized-metabolic diterpenoids for defense in several plant species, including rice (Oryza sativa). These diterpene synthases consist of three domains, αβγ domains. Active sites of ent-CPS exist at the interface of β and γ domain, while those of KS are located within the α domain. We herein carried out domain-deletion experiments using several KSs and KS like enzymes (KSLs) to obtain insights into the roles of domains other than active-site domains. As previously reported in taxadiene synthase, deletion of γ or βγ domains drastically decreased activities of specialized-metabolic OsKSL5, OsKSL8, OsKSL7 and OsKSL10 in O. sativa. However, unexpectedly, only α domains of several gibberellin-biosynthetic KSs, including OsKS1 in O. sativa, AtKS in Arabidopsis thaliana, TaKS in wheat (Triticum aestivum) and BdKS1 in Brachypodium distachyon, retained their original functions. Additionally, the specialized-metabolic OsKSL4, which is closely related to OsKS1, also functioned without its βγ domains. Domain-swapping experiments showed that replacing βγ domains in OsKSL7 with those from other KS/KSLs retained the OsKSL7 activity. Moreover, deletion of βγ domains of bifunctional PpCPS/KS in moss (Physcomitrella patens) drastically impaired its KS-related activity. Thus, we demonstrate that monofunctional gibberellin-biosynthetic KSs are the unique diterpene synthases that retain their functions without βγ domains.
Multi‐scale feature aggregation network for single‐image dehazing
Authors: Zhao Donghui , Mo Bo , Zhu Xiang
Published: June 2024

Transformer possesses a broader perceptual scope, while the Convolutional Neural Network (CNN) excels at capturing local information. In this paper, the authors propose the Multi‐Sclale Feature Aggregation Network (MSFA‐Net) for single‐image dehazing which is fused with the advantages of Transformer and CNN. Our MSFA‐Net is based on the encoder–decoder structure, and there are four main innovations. Firstly, the authors make some improvements to the original Swin Transformer to make it more effective for dehazing tasks, and the authors name it Spatial Information Aggregation Transformer (SIAT). The authors place the SIAT in both encoder and decoder of MSFA‐Net for feature extraction. The authors propose an upsampling module called Efficient Spatial Resolution Recovery (ESRR) which is placed in the decoder part. Compared to commonly used transposed convolutions, the authors’ ESRR module has fewer computational cost. Considering that the haze distribution is always uneven and the information from each channel is different, the authors introduce the Dynamic Multi‐Attention (DMA) module to provide pixel‐wise weights and channel‐wise weights for input features. The authors place the DMA module between the encoder and decoder parts. As the network depth increases, the spatial structural information from the high‐resolution layer tends to degrade. To deal with the problem, the authors propose the Multi‐Scale Feature Fusion (MSFF) module to recover missing spatial structural information. The authors place the MSFF module in both the encoder and decoder parts. Extensive experimental results show that the authors’ proposed dehazing network achieves state‐of‐the‐art dehazing performance with relatively low computational cost.
Multiwavelength radiation from the interaction between magnetar bursts and a companion star in a binary system
Authors: Wei Yu-Jia , Yang Yuan-Pei , Wei Da-Ming , Dai Zi-Gao
Published: June 2024

Magnetars are young, highly magnetized neutron stars that are associated with magnetar short bursts (MSBs), magnetar giant flares (MGFs), and at least some fast radio bursts (FRBs). In this work, we consider a magnetar and a main sequence star in a binary system and analyze the properties of the electromagnetic signals generated by the interaction between the magnetar bursts and the companion star. During the preburst period, persistent radiation could be generated by the interaction between the e+e−-pair wind from the magnetar and the companion or its stellar wind. We find that for a newborn magnetar, the persistent preburst radiation from the strong magnetar wind can be dominant, and it is mainly at the optical and ultraviolet (UV) bands. For relatively old magnetars, the re-emission from a burst interacting with the companion is larger than the persistent preburst radiation and the luminosity of the companion itself. The transient re-emission produced by the heating process has a duration of 0.1 − 105 s at the optical, UV, and X-ray bands. Additionally, we find that if these phenomena occur in nearby galaxies within a few hundred kiloparsecs, they could be detected by current or future optical telescopes.
How planets grow by pebble accretion
Authors: Vazan Allona , Ormel Chris W. , Brouwers Marc G.
Published: June 2024

The characterization of super-Earth- to Neptune-sized exoplanets relies heavily on our understanding of their formation and evolution. In this study, we link a model of planet formation by pebble accretion to the planets’ long-term observational properties by calculating the interior evolution, starting from the dissipation of the protoplanetary disk. We investigate the evolution of the interior structure in 5–20 M⊕ planets, accounting for silicate redistribution caused by convective mixing, rainout (condensation and settling), and mass loss. Specifically, we have followed the fate of the hot silicate vapor that remained in the planet’s envelope after planet formation as the planet cools. We find that disk dissipation is followed by a rapid contraction of the envelope from the Hill or Bondi radius to about one-tenth of that size within 10 Myr. Subsequent cooling leads to substantial growth of the planetary core through silicate rainout accompanied by inflated radii, in comparison to the standard models of planets that formed with core-envelope structure. We examined the dependence of rainout on the planet’s envelope mass, on the distance from its host star, on its silicate mass, and on the atmospheric opacity. We find that the population of planets that formed with polluted envelopes can be roughly divided into three groups based on the mass of their gas envelopes: bare rocky cores that have shed their envelopes, super-Earth planets with a core-envelope structure, and Neptune-like planets with diluted cores that undergo gradual rainout. For polluted planets that formed with envelope masses below 0.4 M⊕, we anticipate that the inflation of the planet’s radius caused by rainout will enhance the mass loss by a factor of 2–8 compared to planets with unpolluted envelopes. Our model bridges the gap between the predicted composition gradients in massive planets and the core-envelope structure in smaller planets.
The ALMA-CRISTAL survey
Authors: Solimano M. , González-López J. , Aravena M. , Herrera-Camus R. , De Looze I. , Förster Schreiber N. M. , Spilker J. , Tadaki K. , Assef R. J. , Barcos-Muñoz L. , Davies R. L. , Díaz-Santos T. , Ferrara A. , Fisher D. B. , Guaita L. , Ikeda R. , Johnston E. J. , Lutz D. , Mitsuhashi I. , Moya-Sierralta C. , Relaño M. , Naab T. , Posses A. C. , Telikova K. , Übler H. , van der Giessen S. , Veilleux S. , Villanueva V.
Published: June 2024

Massive star-forming galaxies in the high-redshift universe host large reservoirs of cold gas in their circumgalactic medium (CGM). Traditionally, these reservoirs have been linked to diffuse H I Lyman-α (Lyα) emission extending beyond ≈10 kpc scales. In recent years, millimeter and submillimeter observations have started to identify even colder gas in the CGM through molecular and/or atomic tracers such as the [C II] 158 μm transition. In this context, we studied the well-known J1000+0234 system at z = 4.54 that hosts a massive dusty star-forming galaxy (DSFG), a UV-bright companion, and a Lyα blob. We combined new ALMA [C II] line observations taken by the CRISTAL survey with data from previous programs targeting the J1000+0234 system, and achieved a deep view into a DSFG and its rich environment at a 0″​​​. 2 = 1.3 kpc resolution. We identified an elongated [C II]-emitting structure with a projected size of 15 kpc stemming from the bright DSFG at the center of the field, with no clear counterpart at any other wavelength. The plume is oriented ≈40° away from the minor axis of the DSFG, and shows significant spatial variation of its spectral parameters. In particular, the [C II] emission shifts from 180 km s−1 to 400 km s−1 between the bottom and top of the plume, relative to the DSFG’s systemic velocity. At the same time, the line width starts at 400 − 600 km s−1 but narrows down to 190 km s−1 at the top end of the plume. We discuss four possible scenarios to interpret the [C II] plume: a conical outflow, a cold accretion stream, ram pressure stripping, and gravitational interactions. While we cannot strongly rule out any of these with the available data, we disfavor the ram pressure stripping scenario due to the requirement of special hydrodynamic conditions.
A Priori error estimates of Runge–Kutta discontinuous Galerkin schemes to smooth solutions of fractional conservation laws
Authors: Leotta Fabio , Giesselmann Jan
Published: June 2024

We give a priori error estimates of second order in time fully explicit Runge–Kutta discontinuous Galerkin schemes using upwind fluxes to smooth solutions of scalar fractional conservation laws in one space dimension. Under the time step restrictions τ ≤ ch for piecewise linear and τ ≲ h4/3 for higher order finite elements, we prove a convergence rate for the energy norm ‖⋅‖Lt∞Lx2+|⋅|Lx2Hxλ/2 that is optimal for solutions and flux functions that are smooth enough. Our proof relies on a novel upwind projection of the exact solution.
Partial reformulation-linearization based optimization models for the Golomb ruler problem
Authors: Ouzia Hacène
Published: June 2024

In this paper, we provide a straightforward proof of a conjecture proposed in [P. Duxbury, C. Lavor and L.L. de Salles-Neto, RAIRO:RO 55 (2021) 2241–2246.] regarding the optimal solutions of a non-convex mathematical programming model of the Golomb ruler problem. Subsequently, we investigate the computational efficiency of four new binary mixed-integer linear programming models to compute optimal Golomb rulers. These models are derived from a well-known nonlinear integer model proposed in [B. Kocuk and W.-J. van Hoeve, A Computational Comparison of Optimization Methods for the Golomb Ruler Problem. (2019) 409–425.], utilizing the reformulation-linearization technique. Finally, we provide the correct outputs of the greedy heuristic proposed in [P. Duxbury, C. Lavor and L.L. de Salles-Neto, RAIRO:RO 55 (2021) 2241–2246.] and correct false conclusions stated or implied therein.
Sonographisch gestützte Identifikation des Ligamentum conicum in der Kopf-Hals-Ultraschalllehre
Authors: Weimer Andreas Michael , Weimer Johannes Matthias , Jonck Christopher , Müller Lukas , Stäuber Marie , Chrissostomou Christopher David , Buggenhagen Holger , Klöckner Roman , Pirlich Nina , Künzel Julian , Rink Maximilian
Published: June 2024

Hintergrund Verlegungen der oberen Atemwege stellen akute Notfälle dar. Ultima Ratio zur Sicherung der Atemwege ist die Durchführung einer Koniotomie nach Identifizierung des Lig. conicum. Hier kann die Sonografie unterstützen. Ziel dieser Studie war die Etablierung eines Trainings zur Vermittlung dieser Kompetenzen.

Material Methoden Das Training bestand aus einer theoretischen Schulung mit anschließender Videopräsentation (je 10min) sowie einem praktischen Training (45min). Zur Messung der Vorerfahrungen, der Zufriedenheit mit dem Training sowie des subjektiven und objektiven Kompetenzlevels wurden vor (T1) und nach (T2) dem Training Evaluationen bearbeitet. Zu T2 wurde zudem eine praktische Prüfung von n=113 Teilnehmenden (TN) absolviert. Die Ergebnisse der praktischen Prüfung wurden durch einen standardisierten Bogen dokumentiert.

Ergebnisse Der größte Teil der TN hatte weder eine Koniotomie gesehen (64,6%) noch eigenständig durchgeführt (79,6%). In der subjektiven Kompetenzeinschätzung konnte eine signifikante Verbesserung (T1 zu T2) gemessen werden (p<0,001). Das Trainingsprogramm wurde in allen abgefragten Items positiv bewertet. In den praktischen Prüfungen erreichten die TN durchschnittlich 89,2% der möglichen Punkte und benötigten für die Identifizierung des Lig. conicum im Mittelwert 101±23 Sekunden.

Schlussfolgerung Strukturiertes Training zur sonografischen Identifizierung des Lig. conicum führt bereits in kurzer Zeit zu einer deutlichen Verbesserung der subjektiven Kompetenzen sowie zu einem hohen objektiven Kompetenzlevel. Zukünftig sollten solche Trainingsprogramme standardisiert in der Kopf-Hals-Ultraschallausbildung etabliert werden.