bluuebunny/crossref_metadata_2025_split huggingface dataset:
Torsional Rotation in Ditopic Receptor Host and its Complex Formation with Resorcinol Guest: A Computational Study
Authors: Singh Haobam Kisan , Sarma Manabendra 
Published: February 2023

AbstractNoncovalent interactions due to the presence of heteroatoms in supramolecular compounds have gained a lot of attention. These different heteroatom‐based supramolecular compounds have inspired us to examine the noncovalent interaction in the isolated host and host‐guest complexes. In view of this, in the current manuscript, we investigated the stability and torsional energy barrier of different conformers of the ditopic receptor host 1,6‐bis(2,6‐bis(benzothiazol‐2‐yl) pyridine‐4‐yloxy) hexane (bbh). The conformer that is accompanied by intramolecular C−H⋯N and C−H⋯S interactions is relatively more stable than the others. Due to torsional angle rotation within the host, the C−H⋯N and C−H⋯S interactions get disrupted and exhibit different binding sites for capturing guest molecules. In addition, we have extended the investigation to understand the interaction energy and nature of interaction in host‐guest (1 : 1 and 1 : 2) complexes formed between the host (bbh) and guest (resorcinol) by using different DFT functionals. Extended transition state‐natural orbital chemical valence (ETS‐NOCV) analysis of complexes revealed that the electrostatic interaction significantly contributes to the host‐guest interaction energy. The noncovalent (NCI) analysis provides the existence of intermolecular hydrogen bonding and other weak interactions within the complexes.
Interaction of Cyanoacrylate with Metal Oxide Surfaces (Cu, Al)
Authors: Moritz Philipp , Höfft Oliver , Wegewitz Lienhard , Maus‐Friedrichs Wolfgang 
Published: February 2023

AbstractCyanoacrylates are an extremely reactive class of adhesives. Despite their commercial use as instant adhesives, the adhesion mechanism, especially to technically relevant oxidized metal surfaces, has not yet been sufficiently investigated. In the present work, ultra‐thin ethyl cyanoacrylate films are deposited on copper oxide and aluminum oxide by spin coating and cured there. Various surface sensitive spectroscopy methods are used to identify possible interactions. X‐Ray photoelectron spectroscopy (XPS) indicates, among other information, hydrogen bonding of the carbonyl group to the oxidized surfaces. Metastable induced electron spectroscopy (MIES) measurements support the theory of this preferential molecular orientation. In addition, XPS shows the presence of an ionic carboxylate (COO−) species at the interface. Infrared reflection adsorption spectroscopy (IRRAS) measurements confirm this ionic interaction and furthermore allow to investigate the influence of water on the reaction. A possible interaction mechanism of cyanoacrylates with metal oxides could be proposed. The formation of a carboxylate species probably occurs by hydrolysis of the ethyl group via the intermediate of a carboxyl (COOH) species.
Early‐stage evaluation of grazed tetraploid bahiagrass experimental entries
Authors: Hayes Haley A. , Wallau Marcelo O. , Caram Nicolas , Sollenberger Lynn E. , Kenworthy Kevin E. , van Santen Edzard 
Published: February 2023

AbstractBahiagrass (Paspalum notatum Flüggé) cultivars used for forage in the southeastern United States are primarily diploids. Although producers favor tetraploid traits, for example, wider leaf blades and fewer inflorescences, compared to diploids, there are barriers to their greater use, including apomictic reproduction, lesser frost tolerance, and later initiation of spring growth. By overcoming the apomixis barrier, viable tetraploid options are now available. This study compared annual and seasonal forage accumulation (FA), persistence, and nutritive value of nine tetraploid experimental entries and ‘Argentine’ under ‘moderate’ (10‐cm stubble, 4‐week grazing interval) and ‘intensive’ grazing (5‐cm stubble, 2‐week grazing intervals) during 2020 and 2021. More upright‐growing entries, such as Hybrids 3 and 93, had greater annual FA than Argentine (8230 and 9160 vs. 6060 kg DM (ha year)−1). Similarly, Hybrids 3 and 93 were 50% more productive in early and late season than most entries. Decumbent entries had 30% greater FA under intensive than moderate grazing, whereas upright types generally had similar FA for both grazing managements. Most entries had comparable digestibility and crude protein as Argentine (∼503 and 124 g kg−1, respectively), and intensive grazing resulted in greater nutritive value than moderate grazing, regardless of entry. All entries maintained high ground cover across grazing treatments (88%–96%). The most striking difference was the superior annual FA and the seasonal distribution of FA for Hybrids 3 and 93 compared with other entries, particularly during spring and fall. This occurred without compromising persistence or nutritive value. Five entries showed superior traits compared to Argentine and should be selected for further evaluation under greater spatial and temporal scales prior to cultivar release.
Engaging CSR in SMEs by exporting: The critical factors of CEOs and markets
Authors: Kim Dongsoo , Lee Jongseon , Kim Nami 
Published: February 2023

AbstractCorporate social responsibility (CSR) has recently been emphasized as an important focus area of small and medium‐sized enterprises (SMEs) for achieving sustainable competitiveness. As most SMEs have scarce resources, however, their CSR implementation has varied significantly. This study investigated why some SMEs actively engage in CSR by suggesting export participation for CSR engagement. This motive differs from the widely believed motive of SMEs for their active engagement in CSR: their relationships with their local communities. Considering the distinctive features of SMEs, this study also examined how the relationship between SMEs' exports and their CSR engagement is moderated by the influence of the SMEs' CEOs and markets. By studying the CSR activities of 614 SMEs in South Korea drawn from a survey of the Ministry of SMEs and Startups, we found that exporters are more likely to be engaged in CSR. Moreover, the relationship between export participation and CSR was stronger in SMEs with family CEOs and in business‐to‐business‐focused SMEs.
Self‐Adaptive Electronic Structure of Amphoteric Conjugated Ligand‐Modified 3 d Metal−C3N4 Smart Electrocatalyst by pH Self‐Response Realizing Electrocatalytic Self‐Adjustment
Authors: Zhang Beiyi , Li Junqi , Song Qianqian , Pang Lingyan , Hao Xiaodong , Liu Junli , Liu Xiaoxu , Liu Hui 
Published: February 2023

AbstractConstructing pH‐responsive smart material provides a new opportunity to address the problem that traditional electrocatalysts cannot achieve both alkaline oxygen evolution reaction (OER) and acidic hydrogen evolution reaction (HER) activities. In this study, amphoteric conjugated ligand (2‐aminoterephthalic acid, BDC‐NH2)‐modified 3d metal‐anchored graphitic carbon nitride (3d metal−C3N4) smart electrocatalysts are constructed, and self‐adaptation of the electronic structure is realized by self‐response to pH stimulation, which results in self‐adjustment of alkaline OER and acidic HER. Specifically, the amino and carboxyl functional groups in BDC‐NH2 undergo protonation and deprotonation respectively under different pH stimulation to adapt to environmental changes. Through DFT calculations, the increase or decrease of electron delocalization range brought by the self‐response characteristic is found to lead to redistribution of the Bader charge around the modified active sites. The OER and HER activities are greatly promoted roughly 4.8 and 8.5 times over Co−C3N4 after BDC−NH2‐induced self‐adaptive processes under different environments, arising from the reduced energy barrier of O* to OOH* and ΔGH*. Impressively, the proposed BDC‐NH2‐induced smart regulation strategy is applicable to a series of 3d metal anchors for C3N4, including Co, Ni and Fe, providing a general structural upgrading method for constructing smart electrocatalytic systems.
Cytological study of 44 cases with solid papillary carcinoma and a systemic review of solid papillary carcinoma and neuroendocrine tumor of the breast
Authors: Yamada Makoto , Otsuki Yoshiro , Ikeya Tomonari , Shimizu Shin‐ichi , Tanioka Fumihiko , Ogawa Hiroshi , Kobayashi Hiroshi 
Published: February 2023

AbstractBackgroundSolid‐papillary carcinoma (SPC) of the breast is a rare variant of low‐grade in situ and invasive carcinoma but there are only a few of the cytologic studies.MethodsWe examined 44 cases of SPC of the breast to define the cytologic features. We also made a systemic review of reported cases of SPC and neuroendocrine tumor (NET) of the breast.ResultsBoth of our and the reviewed cases with SPC were very similar in the cytologic finding. It included hypercellularity, highly discohesive clusters, numerous isolated cells, small nuclei, finely granular chromatin of salt‐and‐pepper appearance, inconspicuous nucleoli, low nuclear‐cytoplasmic ratio, and a plasmacytoid appearance. Moreover, SPC and NET had frequently all of these features in common. Capillary vessels structures and mucinous substance were not frequently seen in our and the reviewed cases with SPC. Rosette and pseudorosette were very rare in the cytologic specimen. The immunocytochemistry with our 9 cases with SPC indicated diffuse positivity for chromogranin A and/or synaptophysin.ConclusionMany cytologic features are frequently shared by SPC and NET of the breast. However, the vascular structure may not be a precise criterion for SPC. Rosette and pseudorosette are rarely helpful for the cytologic diagnosis.
The development of interoceptive hunger signals
Authors: Stevenson Richard J. , Bartlett Johanna , Wright Madeline , Hughes Alannah , Hill Brayson J. , Saluja Supreet , Francis Heather M. 
Published: February 2023

AbstractHunger is often reported when people experience certain internal sensations (e.g., fatigue) or when they anticipate that a food will be good to eat. The latter results from associative learning, while the former was thought to signal an energy deficit. However, energy‐deficit models of hunger are not well supported, so if interoceptive hungers are not “fuel gauges,” what are they? We examined an alternate perspective, where internal states signaling hunger, which are quite diverse, are learned during childhood. A basic prediction from this idea is offspring–caregiver similarity, which should be evident if caregivers teach their child the meaning of internal hunger cues. We tested 111 university student offspring–primary caregiver pairs, by having them complete a survey about their internal hunger states, alongside other information that may moderate this relationship (i.e., gender, body mass index, eating attitudes, and beliefs about hunger). We observed substantial similarity between offspring–caregiver pairs (Cohen's ds from 0.33 to 1.55), with the main moderator being beliefs about an energy‐needs model of hunger, which tended to increase similarity. We discuss whether these findings may also reflect heritable influences, the form that any learning might take, and the implications for child feeding practices.
Training the microbiota to increase immune checkpoint blockade and to reduce toxicity
Authors: Rescigno Maria 
Published: February 2023

AbstractThere is no doubt that immunotherapy, particularly immune checkpoint blockade (ICB), has drastically improved treatment of metastatic cancer patients. Microbiota composition has been proposed to be one of the reasons for failure or success. ICB works via the activation or reactivation of T cells that are “switched off” by tumor cells or by the tumor microenvironment. Even advanced metastatic disease, previously considered as untreatable, can benefit from cancer immunotherapy. However, still a good proportion of patients does not respond to therapy or acquires resistance during treatment. Some genera or species of bacteria have been associated with treatment response or toxicity, but as the composition of the microbiota is not static, rather, it is very dynamic there is promise that by changing the microbiota composition, or by harnessing the microbiota ‘secrete’ tricks, one can improve treatment efficacy or reduce toxicity. Several players, including diet, prebiotics, probiotics, and postbiotics, have been proposed to shape the microbiota. In this minireview, we summarize very recent data on how to train the microbiota to increase ICB efficacy and reduce toxicity.
Risk control of host cell proteins in one therapeutic antibody produced by concentrated fed‐batch (CFB) mode
Authors: Lu Yiling , Lin Jun , Bian Tianze , Chen Jin , Liu Dan , Ma Mingjun , Gao Zhen , Chen Jiemin , Ju Dianwen , Wang Xing 
Published: February 2023

AbstractMultiple control strategies, including a downstream purification process with well‐controlled parameters and a comprehensive release or characterization for intermediates or drug substances, were implemented to mitigate the potential risk of host cell proteins (HCPs) in one concentrated fed‐batch (CFB) mode manufactured product. A host cell process specific enzyme‐linked immunosorbent assay (ELISA) method was developed for the quantitation of HCPs. The method was fully validated and showed good performance including high antibody coverage. This was confirmed by 2D Gel‐Western Blot analysis. Furthermore, a LC‐MS/MS method with non‐denaturing digestion and a long gradient chromatographic separation coupled with data dependent acquisition (DDA) on a Thermo/QE‐HF‐X mass spectrometer was developed as an orthogonal method to help identify the specific types of HCPs in this CFB product. Because of the high sensitivity, selectivity and adaptability of the new developed LC‐MS/MS method, significantly more species of HCP contaminants were able to be identified. Even though high levels of HCPs were observed in the harvest bulk of this CFB product, the development of multiple processes and analytical control strategies may greatly mitigate potential risks and reduce HCPs contaminants to a very low level. No high‐risk HCP was identified and the total amount of HCPs was very low in the CFB final product.
Three‐dimensional fragility surface for reinforced concrete shear walls using image‐based damage features
Authors: Asjodi Amir Hossein , Dolatshahi Kiarash M. , Burton Henry V. 
Published: February 2023

AbstractThis paper proposes a new data‐driven method to generate three‐dimensional fragility surfaces for post‐earthquake damage assessment of reinforced concrete (RC) shear walls (SWs) using image‐based damage features. A research database comprised of 212 images corresponding to 66 damaged reinforced concrete shear walls tested under quasi‐static cyclic loads is utilized. The walls are categorized into three damage states defined based on different load points along the backbone curve. Convolutional kernel‐based filters are then employed to measure the crack patterns and crushed areas from images of the damaged walls. A set of 360,000 sub‐cracks from the 212 images is analyzed using Gaussian mixture modeling to distinguish between shear and flexural cracking. These two types of cracking, along with crushing, are the prominent characteristics used to determine the damage states of the RCSWs. The extracted features of shear and flexural cracking are also compressed into a unique cracking index using the Principal Component Analysis theory for dimensionality reduction. Using the compressed feature of cracking and crushing, a new methodology for generating three‐dimensional fragility surfaces, entitled the Box‐counting method, is introduced, and the damage surfaces are developed based on visual damage features. The damage surfaces are finally formulated using statistical models or machine learning regression learners. The proposed fragility surface can be used for post‐earthquake damage state identification, risk assessment, and loss estimation of damaged RCSWs.
Theoretical study of thermal and magneto‐electronic properties of YbX2 (X = Co and Fe) intermetallic compounds
Authors: Bentouaf Ali , Rached Habib , Azzouz Rached Ahmed 
Published: February 2023

AbstractIn this study, we reported the electronic structure, magnetic stability and thermal properties of the YbCo2 and YbFe2 compounds using the density functional (DFT) full‐potential linearized augmented plane wave (FP‐LAPW) method. We applied in this computation the Hubbard potential (U) on the strongly correlated atoms. The band structures (BS), the density of states (DOS) and the charge densities of these compounds were projected. Moreover, we have calculated the thermal parameters for different values of temperatures and pressures. This work shows a comparative study using both GGA and GGA + U schemes. It is important to note that these compounds are potential candidates in the hydrogen storage applications. To our knowledge, the calculated of the thermodynamic characteristics have not yet been computed; hence, our results serve as a prediction for future applications and research.
A levy flight based strategy to improve the exploitation capability of arithmetic optimization algorithm for engineering global optimization problems
Authors: Dhawale Pravin G. , Kamboj Vikram Kumar , Bath S. K. 
Published: February 2023

AbstractThe existing arithmetic optimization algorithm is a meta‐heuristics algorithm that utilizes distribution behaviors for the different parameters in mathematics. The different mathematical operator like division, subtraction, addition, and multiplication holds the inherent capability to explore global maxima and minima. In the proposed research, levy flight‐based improved arithmetic optimization algorithm has been proposed for better optimal solutions to various engineering design problems. The fundamental arithmetic optimization algorithm's local search is slow and has a slow convergence rate due to its weak exploitation capacity. In the proposed work, the exploration and exploitation phase of the existing arithmetic optimization algorithm has been enhanced using the levy flight mechanism. In order to validate the effectiveness of the proposed optimizer, the improved algorithm has been tested for 23 standard benchmark problems and 10 real‐life engineering design problems. The proposed algorithm has been compared with other classical algorithms like biogeography based optimization algorithm, arithmetic optimization algorithm, moth‐flame optimization algorithm, genetic algorithm, flower pollination algorithm, particle swarm optimization, gray wolf optimization algorithm, BAT algorithm, chi‐square algorithm, firefly algorithm, gravitational search algorithm, and differential evolution algorithm. The obtained result reveals that the proposed hybrid levy flight arithmetic optimization algorithm performs best on the number of test functions including engineering design problems with excellent fitness value and excellent convergence. This article is helpful to improve the exploitation capability of arithmetic optimization algorithms for engineering global optimization problems.
Using a machine learning approach and big data to augment WASDE forecasts: Empirical evidence from US corn yield
Authors: Roznik Mitchell , Mishra Ashok K. , Boyd Milton S. 
Published: February 2023

AbstractThis paper investigates the accuracy of corn yield forecasts using machine learning with satellite and weather data. In addition, the study examines the incremental value of these forecasts to augment the World Agricultural Supply and Demand Estimates (WASDE) forecast. To illustrate the potential of machine learning methods for agricultural forecasting, publicly available data are collected from 1984 to 2021 for national corn yield, state corn yield, satellite variables, and weather variables and used with the XGBoost algorithm. The results show that the XGBoost model performed about the same but did not outperform the WASDE corn yield forecasts over a 12‐year out‐of‐sample period. The incremental value analysis results suggest that the XGBoost and WASDE forecasts capture similar information, and no incremental information exits. Although the XGBoost model does not outperform the WASDE August forecast, it is near real‐time and can be produced using publicly available data. The results indicate that the XGBoost machine learning models can produce reasonably accurate crop yield forecasts.
Low‐level lithium in drinking water and subsequent risk of dementia: Cohort study
Authors: Duthie Ashleigh C. , Hannah Jean , Batty G. David , Deary Ian J. , Starr John M. , Smith Daniel J. , Russ Tom C. 
Published: February 2023

AbstractBackgroundLithium, a mood stabilizer, is known to exhibit neuroprotective effects in animal models and may have anti‐dementia effects.AimsWe used data from Scottish Mental Survey 1932, a population‐based cohort study, to investigate the association between lithium in drinking water and dementia rate in humans.MethodLithium levels in drinking water from 285 sampling sites across Scotland dating from 2014 were obtained from the sole public water provider (Scottish Water). Dementia and non dementia cases were identified from cohort data by electronic health records until 2012, and linked to postcode.ResultsThe mean lithium level at all sampling sites was 1.45 μg/L (SD 1.83, range 0.5–18.2) and was 1.26 (SD 0.63, range 0.55–9.19) for sites matched to participant data. Of 37,597 study members, 3605 developed dementia until June 2012. Lithium levels were positively associated with the risk of dementia in women (highest in second quartile, HR 1.17, 95%CI 1.04–1.32), but there was no relationship in men (highest in second quartile, HR 0.95, 95% CI 0.81–1.12). The pattern of association was explored further by decile, and in females there was an association between lithium level and increased dementia risk compared to the lowest decile (0.55–0.68 μg/L) in all deciles except the highest, corresponding with lithium levels 0.68–2.1 μg/L.ConclusionsLithium levels in drinking water are very low across Scotland which limited detection of potential effect. Our results do not support an association between extremely low levels of lithium and later dementia risk. We found a trend to increased risk in females at lithium levels below but not above 2.1 μg/L.
Carrier recombination suppression and transport enhancement enable high‐performance self‐powered broadband Sb2Se3 photodetectors
Authors: Chen Shuo , Fu Yi , Ishaq Muhammad , Li Chuanhao , Ren Donglou , Su Zhenghua , Qiao Xvsheng , Fan Ping , Liang Guangxing , Tang Jiang 
Published: February 2023

AbstractAntimony selenide (Sb2Se3) is a promising candidate for photodetector applications boasting unique material benefits and remarkable optoelectronic properties. Achieving high‐performance self‐powered Sb2Se3 photodetector through a synergistic regulation of absorber layer and heterojunction interface demonstrates great potential and needs essential investigation. In this study, an effective two‐step thermodynamic/kinetic deposition technique containing sputtered and selenized Sb precursor is implemented to induce self‐assembled growth of Sb2Se3 light absorbing thin film with large crystal grains and desirable [hk1] orientation, presenting considerable thin‐film photodetector performance. Furthermore, aluminum (Al3+) cation dopant is introduced to modify the optoelectronic properties of CdS buffer layer, and further optimize the Sb2Se3/CdS (Al) heterojunction interface quality. Thanks to the suppressed carrier recombination and enhanced carrier transport kinetics, the champion Mo/Sb2Se3/CdS (Al)/ITO/Ag photodetector exhibits self‐powered and broadband characteristics, accompanied by simultaneously high responsivity of 0.9 A W−1 (at 11 nW cm−2), linear dynamic range of 120 dB, impressive ON/OFF switching ratio over 106 and signal‐to‐noise ratio of 109, record total noise determined realistic detectivity of 4.78 × 1012 Jones, and ultra‐fast response speed with rise/decay time of 24/75 ns, representing the top level for Sb2Se3‐based photodetectors. This intriguing work opens up an avenue for its self‐powered broadband photodetector applications.