bluuebunny/crossref_metadata_2025_split huggingface dataset:
Ultra‐thin Pd and CuPd Bimetallic Alloy Nanosheets for Electrochemical Reduction of CO2
Authors: Mosali Venkata Sai Sriram , Li Linbo , Puxty Graeme , Horne Michael D. , Bond Alan M. , Zhang Jie 
Published: December 2021

AbstractPd is an attractive electrocatalyst for the conversion of CO2 to CO. Herein, we report the synthesis of ultrathin Pd nanosheets with a (111) exposed facet which enables CO evolution to be achieved in a CO2 saturated 0.1 m KHCO3 solution in a conventional H‐cell with a faradaic efficiency of 74±4 % at −0.75 V vs RHE and a partial current density (calculated based on the geometric area) of −0.65 mA cm−2. Further, to reduce the cost, Cu was introduced into the Pd nanosheets to form CuxPdy bimetallic alloy nanosheets with (111) exposed planes. The composition of the CuxPdy alloy played a significant role in determining the nature of the nanosheet structure and the product selectivity. When 50 % of the Pd was replaced by Cu, competitive CO evolution could still be achieved relative to use of purely Pd nanosheets with 57±5 % of CO achieved at −0.85 V vs RHE and a partial current density of −0.9 mA cm−2. Under flow‐cell conditions with a higher CO2 mass transport rate, CuPd nanosheets exhibited enhanced current densities in the range of −5 mA cm−2 to −35 mA cm−2 but with a negligible change in faradaic efficiencies irrespective of the applied potential in a 1.0 m KHCO3 medium. The use of a 1.0 m KOH solution further improved the catalytic performance generating 71±3 % of CO with a partial current density of −58±2 mA cm−2 at a low potential of −0.6 V vs RHE. Post electrolysis characterization revealed structural transformations occurred during electrolysis that impacted the product selectivity of some catalysts.
Structural Insights into Hysteretic Spin‐Crossover in a Set of Iron(II)‐2,6‐bis(1H‐Pyrazol‐1‐yl)Pyridine) Complexes
Authors: Suryadevara Nithin , Mizuno Asato , Spieker Lea , Salamon Soma , Sleziona Stephan , Maas André , Pollmann Erik , Heinrich Benoît , Schleberger Marika , Wende Heiko , Kuppusamy Senthil Kumar , Ruben Mario 
Published: December 2021

AbstractBistable spin‐crossover (SCO) complexes that undergo abrupt and hysteretic (ΔT1/2) spin‐state switching are desirable for molecule‐based switching and memory applications. In this study, we report on structural facets governing hysteretic SCO in a set of iron(II)‐2,6‐bis(1H‐pyrazol‐1‐yl)pyridine) (bpp) complexes – [Fe(bpp−COOEt)2](X)2⋅CH3NO2 (X=ClO4, 1; X=BF4, 2). Stable spin‐state switching – T1/2=288 K; ΔT1/2=62 K – is observed for 1, whereas 2 undergoes above‐room‐temperature lattice‐solvent content‐dependent SCO – T1/2=331 K; ΔT1/2=43 K. Variable‐temperature single‐crystal X‐ray diffraction studies of the complexes revealed pronounced molecular reorganizations – from the Jahn‐Teller‐distorted HS state to the less distorted LS state – and conformation switching of the ethyl group of the COOEt substituent upon SCO. Consequently, we propose that the large structural reorganizations rendered SCO hysteretic in 1 and 2. Such insights shedding light on the molecular origin of thermal hysteresis might enable the design of technologically relevant molecule‐based switching and memory elements.
Improved H2SO4‐catalyzed alkylation reaction in a rotating packed bed reactor by adding additives
Authors: Tian Yuntao , Mei Sijing , Zhang Liang‐Liang , Chu Guang‐Wen , Sun Baochang , Fisher Adrian C. , Luo Yong , Zou Hai‐Kui 
Published: December 2021

AbstractThe isobutane/butene alkylation process catalyzed by an acid solution is widely used to obtain high octane number gasoline components. However, limited by the mass transfer and mixing of the acid solution and the hydrocarbon liquid–liquid system, the product performance needs to be improved. Here, the alkylation reaction was strengthened by combining the chemical regulation of the reactant system and process intensification. Three homologs of sulphates and two hydrophilic surfactants were used as additives to regulate the properties of the acid solution, and the effect of different additives on isobutane/butene alkylation was investigated in a rotating packed bed. The Hammett acidity and solubility of isobutane in acid solutions with different additives were measured, and their synergistic effects on alkylation performance were explored. Under relatively mild conditions (the reaction at 8°C and an isobutane/butene ratio of 30:1), an excellent alkylate with a research octane number of approximately 99 was obtained, showing good industrial application prospects.
Controlling the Balance of Photoluminescence and Photothermal Effect in Cyanostilbene‐Based Luminescent Liquid Crystals
Authors: Cao Xiang‐Jian , Li Wei , Li Jiahua , Zou Lin , Liu Xing‐Wang , Ren Xiang‐Kui , Yu Zhen‐Qiang 
Published: December 2021

Comprehensive SummaryMolecular motions of the luminescent liquid crystals (LLCs) show a significant effect on fluorescent emission and heat generation. In this article, a series of cyanostilbene‐based LLCs (CSs: CS1‐6, CS1‐12, CS2‐6 and CS2‐12) are synthesized to investigate how the photoluminescence and photothermal effect balanced. Among these materials, the mesogens peripheried by single alkyl chains formed enantiotropic nematic (CS1‐6) or smectic C (CS1‐12) phase with different alkyl tail lengths. When the single aliphatic chain is replaced by mini‐dendrons, room temperature (RT) monotropic hexagonal columnar phase (CS2‐12) or molecular liquid (CS2‐6) is formed. The results revealed that all these materials exhibited high efficiency emission with the highest quantum yield reaching 59.0%. The photoluminescence and photothermal effect can be effectively tuned by dispersing CSs into a commercially available RT liquid crystal matrix 8CB, which output significantly improved photothermal conversion efficiency of 63.2%. Furthermore, the photothermal can rapidly trigger the Smectic A‐Nematic‐Isotropic sequence transitions of 8CB doped with CSs. This work paves a way of adjusting the balance of photoluminescence and photothermal properties of the LLC materials.
COVID‐19 detection using hybrid deep learning model in chest x‐rays images
Authors: Mahajan Shubham , Raina Akshay , Gao Xiao‐Zhi , Pandit Amit Kant 
Published: December 2021

AbstractThe novel‐corona‐virus is presently accountable for 547,782 deaths worldwide. It was first observed in China in late 2019 and, the increase in number of its affected cases seriously disturbed almost every nation in terms of its economical, structural, educational growth. Furthermore, with the advancement of data‐analytics and machine learning towards enhanced diagnostic tools for the infection, the growth rate in the affected patients has reduced considerably, thereby making it critical for AI researchers and experts from medical radiology to put more efforts in this side. In this regard, we present a controlled study which provides analysis of various potential possibilities in terms of detection models/algorithms for COVID‐19 detection from radiology‐based images like chest x‐rays. We provide a rigorous comparison between the VGG16, VGG19, Residual Network, Dark‐Net as the foundational network with the Single Shot MultiBox Detector (SSD) for predictions. With some preprocessing techniques specific to the task like CLAHE, this study shows the potential of the methodology relative to the existing techniques. The highest of all precision and recall were achieved with DenseNet201 + SSD512 as 93.01 and 94.98 respectively.
Atomistic Simulations of Dopamine Diffusion Dynamics on a Pristine Graphene Surface**
Authors: Jia Qizhang , Yang Cheng , Venton B. Jill , DuBay Kateri H. 
Published: December 2021

AbstractCarbon microelectrodes enable in vivo detection of neurotransmitters, and new electrodes aim to optimize the carbon surface. However, atomistic detail on the diffusion and orientation of neurotransmitters near these surfaces is lacking. Here, we employ molecular dynamics simulations to investigate the surface diffusion of dopamine (DA), its oxidation product dopamine‐o‐quinone (DOQ), and their protonated forms on the pristine basal plane of flat graphene. We find that all DA species rapidly adsorb to the surface and remain adsorbed, even without a holding potential or graphene surface defects. We also find that the diffusivities of the adsorbed and the fully solvated DA are similar and that the protonated species diffuse more slowly on the surface than their corresponding neutral forms, while the oxidized species diffuse more rapidly. Structurally, we find that the underlying graphene lattice has little influence over the molecular adsorbate's lateral position, and the vertical placement of the amine group on dopamine is highly dependent upon its charge. Finally, we find that solvation has a large effect on surface diffusivities. These first results from molecular dynamics simulations of dopamine at the aqueous‐graphene interface show that dopamine diffuses rapidly on the surface, even without an applied potential, and provide a basis for future simulations of neurotransmitter structure and dynamics on advanced carbon materials electrodes.
Discovery and characterization of potent And‐1 inhibitors for cancer treatment
Authors: Li Jing , Zhang Yi , Sun Jing , Chen Leyuan , Gou Wenfeng , Chen Chi‐Wei , Zhou Yuan , Li Zhuqing , Chan David W. , Huang Ruili , Pei Huadong , Zheng Wei , Li Yiliang , Xia Menghang , Zhu Wenge 
Published: December 2021

AbstractAcidic nucleoplasmic DNA‐binding protein 1 (And‐1), an important factor for deoxyribonucleic acid (DNA) replication and repair, is overexpressed in many types of cancer but not in normal tissues. Although multiple independent studies have elucidated And‐1 as a promising target gene for cancer therapy, an And‐1 inhibitor has yet to be identified. Using an And‐1 luciferase reporter assay to screen the Library of Pharmacologically Active Compounds (LOPAC) in a high throughput screening (HTS) platform, and then further screen the compound analog collection, we identified two potent And‐1 inhibitors, bazedoxifene acetate (BZA) and an uncharacterized compound [(E)‐5‐(3,4‐dichlorostyryl)benzo[c][1,2]oxaborol‐1(3H)‐ol] (CH3), which specifically inhibit And‐1 by promoting its degradation. Specifically, through direct interaction with And‐1 WD40 domain, CH3 interrupts the polymerization of And‐1. Depolymerization of And‐1 promotes its interaction with E3 ligase Cullin 4B (CUL4B), resulting in its ubiquitination and subsequent degradation. Furthermore, CH3 suppresses the growth of a broad range of cancers. Moreover, And‐1 inhibitors re‐sensitize platinum‐resistant ovarian cancer cells to platinum drugs in vitro and in vivo. Since BZA is an FDA approved drug, we expect a clinical trial of BZA‐mediated cancer therapy in the near future. Taken together, our findings suggest that targeting And‐1 by its inhibitors is a potential broad‐spectrum anti‐cancer chemotherapy regimen.
Native herbivores indirectly facilitate the growth of invasive Spartina in a eutrophic saltmarsh
Authors: Xu Xiao , Zhang Yan , Li Songshuo , Chen Hongyang , Liu Mu , Li Bo , Nie Ming 
Published: December 2021

AbstractCurrent theory (e.g., consumer‐controlled theory) predicts that nutrient enrichment typically amplifies herbivory and thereby suppresses the growth and expansion of invasive plants. Herbivores can facilitate plant regrowth in the native community by stimulating complementary growth or ameliorating habitat conditions (e.g., by increasing soil oxygen and nutrient availability), but whether they have similar positive effects on invasive plants, especially under nutrient enrichment, remains unknown. Using a field nitrogen (N)‐enrichment × crab exclusion experiment, we evaluated and compared the effects of both N enrichment and crab herbivory on the growth performance of a global invasive cordgrass, Spartina alterniflora, and a co‐occurring native plant, Phragmites australis. We found that crabs consistently suppressed P. australis by density and aboveground biomass regardless of N enrichment. In contrast, for S. alterniflora, the negative effects of crabs under ambient N were replaced by positive effects under N enrichment, with crabs stimulating complementary increases in density and aboveground biomass. The differing effects between the N treatments were driven by crab burrowing activity, which increased soil N availability, and the nutrient‐use efficiency of S. alterniflora. Our findings revealed that native herbivores can have opposing effects on native and invasive plants, which broadens our understanding of how exotic plants can achieve dominance in a changing world.
Prognostic value of cartilage intermediate layer protein 1 in chronic heart failure
Authors: Wang Can , Jian Wen , Luo Qiuhu , Cui Jiasheng , Qing Yali , Qin Chunyu , Li Gaoye , Chen Wuxian 
Published: December 2021

AbstractAimsEmerging evidence suggests that cartilage intermediate layer protein 1 (CILP‐1) is associated with myocardial remodelling. However, the prognostic value of circulating CILP‐1 in patients with heart failure (HF) remains to be elucidated. This study aimed to investigate whether circulating CILP‐1 can independently predict the outcome of chronic HF.Methods and resultsThis prospective cohort study included 210 patients with chronic HF and left ventricular ejection fraction <50% between September 2018 and December 2019. The primary endpoint was 1 year all‐cause mortality. During the 1 year follow‐up, 28 patients died. In multivariable Cox proportional hazards regression analysis, higher CILP‐1 levels were independently associated with a higher risk of mortality after adjusting for potential confounding factors. In Kaplan–Meier analysis, patients with CILP‐1 levels above the median had a significantly higher mortality rate than those with CILP‐1 levels below the median (log‐rank P = 0.015). In addition, CILP‐1 significantly improved prognostic prediction over N‐terminal pro‐brain natriuretic peptide by an increase in net reclassification improvement (P = 0.043) and a trend towards an increase in integrated discrimination improvement (P = 0.118).ConclusionsCirculating CILP‐1 is a novel independent prognostic predictor in chronic HF.
Contaminants of Emerging Concern in the Lower Volta River, Ghana, West Africa: The Agriculture, Aquaculture, and Urban Development Nexus
Authors: Huff Chester Anndee , Gordon Christopher , Hartmann Heather A. , Bartell Stephen E. , Ansah Emmanuel , Yan Tao , Li Bo , Dampha Nfamara K. , Edmiston Paul L. , Novak Paige J. , Schoenfuss Heiko L. 
Published: December 2021

Abstract
Contaminants of emerging concern (CECs) are ubiquitous in aquatic environments across all continents and are relatively well known in the developed world. However, few studies have investigated their presence and biological effects in low- and middle-income countries. We provide a survey of CEC presence in the Volta River, Ghana, and examine the microbial consequences of anthropogenic activities along this economically and ecologically important African river. Water and sediment samples were taken by boat or from shore at 14 sites spanning 118 km of river course from the Volta estuary to the Akosombo dam. Sample extracts were prepared for targeted analysis of antimicrobial CECs, N,N-diethyl-meta-toluamide, and per- and polyfluoroalkyl substances (PFAS; water only). Concurrent samples were extracted to characterize the microbial community and antibiotic-resistant genes (ARGs). Antibiotics and PFAS (PFAS, 2–20 ng/L) were found in all water samples; however, their concentrations were usually in the low nanograms per liter range and lower than reported for other African, European, and North American studies. N,N-Diethyl-meta-toluamide was present in all samples. The number of different genes detected (between one and 10) and total ARG concentrations varied in both water (9.1 × 10−6 to 8.2 × 10−3) and sediment (2.2 × 10−4 to 5.3 × 10−2), with increases in gene variety at sites linked to urban development, sand mining, agriculture, and shellfish processing. Total ARG concentration spikes in sediment samples were associated with agriculture. No correlations between water quality parameters, CEC presence, and/or ARGs were noted. The presence of CECs in the lower Volta River highlights their global reach. The overall low concentrations of CECs detected is encouraging and, coupled with mitigation measures, can stymie future CEC pollution in the Volta River. Environ Toxicol Chem 2022;41:369–381. © 2021 SETAC
New additions of the genus AlchemillaL. for the Flora Iranica
Authors: Fröhner Sigurd Erich , Faghir Marzieh Beygom 
Published: December 2021

AbstractIn this study, 12 new species of the genus Alchemilla L. from Flora Iranica are described based on the morphological study of herbarium specimens and experiments on cultivation. The examined materials were housed in both European and Iranian herbaria. The new species belong to Sect. Ultravulgares, Sect. Pubescentes and Sect. Splendentes. They are described here: Alchemilla diversistipula, A. angustiloba, A. crassiflora, A. scutellata, A. chloroporphyrea, A. rotundata, A. paucidens, A. ochropodoides, A. ochropoda, A. polioporphyrea, A. cyclocteis and A. subpotentilla. The detailed morphological features of the new species are proved by drawings and their differences with allied species are discussed in detail.
Healthy Skin, Healthy Mepla: A skin health promotional event for children in the Torres Strait
Authors: Wapau Chenoa , Pilot Pelista , Kris Ella , McDonald Malcolm , Hempenstall Allison 
Published: December 2021

AbstractIssue addressedSkin infections such as impetigo and scabies are common in Aboriginal Australian and Torres Strait Islander children living in rural and remote settings. Effective health promotion is a key element when addressing health literacy aimed at reducing the burden of skin disease. Community‐driven health promotion provides a potentially effective and sustainable model for improved health outcomes.MethodsA one‐day community‐driven skin health promotional event was conducted on Waiben [Thursday Island] with the aim of improving local Torres Strait Islander children's appreciation of the importance of skin health through art, music and creation of a video. Participants completed written pre‐ and post‐questionnaires to determine their response.ResultsFifty‐two children participated in the event; median (range) age was 11 (9‐12) years and all identified as Torres Strait Islander. Overall, 34 of 50 children (68%) felt that participating in this workshop improved their skin health knowledge.ConclusionsSkin health promotion can be successful achieved through a locally conceived, locally driven and locally owned approach.So what?This skin health promotional event could be a model for other health promotion activities in the Torres Strait.
Foreign workers in the Middle East during COVID‐19
Authors: Tazyeen Saema , Khan Hiba , Babar Maryam Salma , Lucero‐Prisno Don Elisco 
Published: December 2021

AbstractThe COVID‐19 pandemic is having an unprecedented and consequential impact on global economies, businesses, and workforces. Foreign nationals account for the majority of the population in the Middle East. Throughout this article, the authors address the negative ramifications the COVID‐19 pandemic has had on the migrant workforce in the Middle East. This pandemic has intensified various socio‐economic and public health crises such as unemployment, income cuts, depletion of savings, repatriation difficulties, inadequate living conditions, and associated burden on healthcare facilities by the COVID‐19 infection.
Characterizing groundwater flow paths in an undeveloped region through synoptic river sampling for environmental tracers
Authors: Smerdon Brian D. , Gardner W. Payton 
Published: December 2021

AbstractSynoptic sampling of three rivers for a suite of environmental tracers is shown to be an efficient way to gain an understanding of groundwater flow paths for a previously unstudied large area in Alberta, Canada. For regional‐scale characterization, classical hydrogeological techniques are limited by the location and number of groundwater wells. This study demonstrates that rivers can become an easily accessible location to sample the distribution of groundwater flow paths discharging to surface water. Modelling of groundwater discharge to the rivers and groundwater mean age helps generate knowledge of groundwater circulation for a large area, which is useful for conceptual model development and focusing future characterization efforts. Results indicate that the benchland areas in this region, with higher topographic relief, had hydrogeological conditions that favoured deeper groundwater circulation with a modelled mean age greater than 100 years from recharge to discharge. Lower relief areas, which coincide with a transition in bedrock formations in this region, appeared to have much shorter and shallower groundwater circulation. The approach required a field program completed in 5 days and financial budget approximately equivalent to drilling a single borehole and installing a monitoring well. It is concluded that under the right conditions, where few classical observation points exist and knowledge is limited, synoptic sampling of rivers can be used to develop scientifically defensible conceptual models at a comparable scale to regional planning and resource management.
Identifying developmental adaptations to early‐life stress
Authors: Szepsenwol Ohad 
Published: December 2021

AbstractThe adaptation‐based approach to development under stress emphasizes how early‐life environments calibrate the development of traits and capabilities in ways that increase evolutionary fitness. Rooted in evolutionary theory, the adaptation‐based approach offers an alternative to the prevailing deficit model for development under stress. The utility and impact of this approach, however, depend on the ability to find convincing evidence for developmental adaptations to stress and eliminate alternative explanations. In this essay, I briefly discuss some of the challenges faced by the adaptation‐based approach, specifically as it employs life history theory. I also suggest several avenues for improvement, including generating specific theoretical predictions, using consistent operational definitions, designing studies with adequate controls and assessing mediating pathways.
Pharmacogenetics: A precision medicine approach to combatting the opioid epidemic
Authors: Smith D. Max , Stevenson James M. , Ho Teresa T. , Formea Christine M. , Gammal Roseann S. , Cavallari Larisa H. 
Published: December 2021

AbstractIneffective pain control is the most commonly cited reason for misuse of prescription opioids and is influenced by genetics. In particular, the gene encoding the CYP2D6 enzyme, which metabolizes some of the most commonly prescribed opioids (eg, tramadol, hydrocodone) to their more potent forms, is highly polymorphic and can lead to reduced concentrations of the active metabolites and decreased opioid effectiveness. Consideration of the CYP2D6 genotype may allow for predicting opioid response and identifying patients who are likely to respond well to lower potency opioids as well as those who may derive greater pain relief from nonopioid analgesics vs certain opioids. There is emerging evidence that a CYP2D6‐guided approach to pain management improves pain control and reduces opioid consumption and thus may be a promising means for combating opioid misuse. Clinical practice guidelines are available for select opioids and other analgesics to support medication and dose selection based on pharmacogenetic data. This article describes the evidence supporting genotype‐guided pain management as a means of improving pain control and reducing opioid misuse and clinical recommendations for genotype‐guided analgesic prescribing. In addition, a “how to” guide using patient case examples is provided to demystify the process for implementing pharmacogenetics‐guided pain management to optimize analgesia and minimize adverse effects. Optimizing pain management through genotype‐guided approaches may ultimately provide safer and more effective therapy for pain control while decreasing the risk for opioid misuse.