bluuebunny/crossref_metadata_2025_split huggingface dataset:
Evaluating the HCR‐20V3violence risk assessment measure with mentally disordered offenders and civil psychiatric patients in China
Authors: Chen Yifan , Douglas Kevin S. , Zhang Zhuo , Xiao Cunli , Wang Haiyan , Wang Yuhao , Ma Ai 
Published: March 2023

AbstractThe current prospective risk assessment study evaluated the application of the Chinese translation of the Historical‐Clinical‐Risk Management‐20 Version 3 (HCR‐20V3) in a sample of 152 offenders with mental disorders and civil psychiatric patients. The ratings of the presence and relevance of risk factors were compared, as well as summary risk ratings (SRRs), both across offenders and civil psychiatric patients, and across male and female sub‐samples. Interrater reliability was consistently “excellent” for the presence and relevance of risk factors and for SRRs. Concurrent validity analyses indicated that HCR‐20V3was strongly correlated with Violence Risk Scale (fromr = 0.53 to 0.71). The results of predictive validity analyses provided strong support for the bivariate associations between the main indices of HCR‐20V3and violence within 6 weeks, 7–24 weeks, and 6 months; SRRs added incrementally to both relevance and presence ratings across three follow‐up lengths.
Jupyter Notebooks for the study of advanced topics in Fluid Mechanics
Authors: Castilla Robert , Peña Marta 
Published: March 2023

AbstractIn recent years, Jupyter Notebooks have become a very useful free and open‐source tool in teaching, as they allow you to combine text, images, mathematical expressions, links and code into a single document. This gives students an interactive document with which they can experiment and learn with the help of high‐level mathematical calculus. In Fluid Mechanics, it is very common for students to deal with complex computations that take away attention from the Mechanic, especially in advanced topics such as Rheology, Turbulence, or Boundary Layer. The subject “Advanced Fluid Mechanics” is an elective one of the last year of the Bachelor's degree in Industrial and Aerospace Technology Engineering at the Terrassa School of Industrial, Aerospace and Audiovisual Engineering at the Universitat Politècnica de Catalunya. This subject has three ECTS credits and has been taught since the academic year 2020–2021 This subject complements the compulsory subject Fluid Mechanics and is developed in 6 weeks with 5 h of class each week. This work presents Fluid Mechanics modules with Jupyter Notebooks that complement the syllabus given in the compulsory subject. An elective subject is presented where subjects of Fluid Mechanics per week are studied independently, using different Python tools: symbolic calculation, modeling of experimental data, statistical analysis, numerical calculation, and so forth. The main goal is for the student to focus on mechanical concepts and actively learn to use the tools available, especially open source, to do the associated mathematical calculations.
Speak out, stay safe: Including children with special educational needs and disabilities in an evaluation of an abuse prevention programme
Authors: Kelly Berni , Farrelly Nicola , Batool Farwa , Kurdi Zain , Stanley Nicky 
Published: March 2023

AbstractThis paper reports on the evaluation of an integrated violence and abuse prevention programme for children aged 5–11, focusing on children with special educational needs and disabilities (SEND). The Speak Out Stay Safe (SOSS) programme was delivered in mainstream primary schools across the UK. A small‐scale study of children with SEND nested within the larger evaluation captured their understandings of abuse and harm and readiness to seek help. A specially adapted survey was completed by 76 children with SEND (aged 6–7 and 9–10) at baseline (31 intervention; 45 comparison schools), 12 in intervention schools post‐programme and 37 (four intervention; 33 comparison schools) six months post‐baseline. Qualitative data was captured through 16 teacher interviews. Whilst this nested study was compromised by the COVID‐19 pandemic, it provides important evidence that with appropriate adaptations, a survey approach to investigating the learning of children with SEND can be effective. Findings indicate that awareness of abuse and help seeking strategies may improve over time, whilst interview data suggests that adapting the programme to be inclusive of those children may have a better effect. However, a much larger sample of children with SEND is required to confidently measure the effects of such programmes for this population.
Antioxidant, Anti‐Skin‐Aging, Anti‐Inflammatory, and Anti‐Acetylcholinesterase Activities of Rourea oligophlebia Extracts
Authors: Buranasudja Visarut , Vimolmangkang Sornkanok , Sanookpan Kittipong , Binalee Asma , Bao Nguyen Anh , Dong Thach Ut , Hang Do Bich , Son Dang Van , Minh Do Kiep , Minh Nguyen Hien 
Published: March 2023

AbstractThe objective of this study was to evaluate the antioxidant, anti‐skin‐aging, anti‐inflammatory, and anti‐acetylcholinesterase activities of the hexane (n‐hex), AcOEt, BuOH, MeOH, and aqueous extracts from R. oligophlebia roots. The total phenolic and flavonoid contents (TPC and TFC) were determined using Folin‐Ciocalteu and AlCl3 colorimetric assays. The antioxidant capacity was examined by reducing power (RP), ferric reducing antioxidant power (FRAP), ABTS⋅+, and DPPH⋅+ radical cation assays. All extracts potentially exhibited antioxidant activity with IC50 values ranging from 2.93 to 5.73 μg/mL for ABTS⋅+ and from 5.69 to 7.65 μg/mL for DPPH⋅+ except the n‐hex extract. The BuOH, MeOH, and aqueous extract possess promising anti‐skin‐aging activities, as observed by an attenuation of UV‐A toxicity on human keratinocytes. We proposed that these anti‐skin‐aging properties are possibly due to direct scavenging activity against reactive oxygen species and upregulate cellular antioxidant machinery. Moreover, we found that the antioxidant capacity was well correlated with anti‐inflammatory capacity against nitric oxide (NO) production in terms of the n‐hex, AcOEt, and BuOH extracts with IC50 values from 23.21 to 47.1 μg/mL. In contrast, these activities were found to be poorly correlated with AchE activity. To the best of our knowledge, this is the first report of the antioxidant, anti‐skin‐aging, anti‐inflammatory, and anti‐acetylcholinesterase activities of the extracts of R. oligophlebia roots. These findings indicated that this species could be a potential source of natural antioxidant, anti‐aging, and anti‐inflammatory agents. Consequently, it may be suggested as a medicinal plant that prevents diseases related to oxidative stress and inflammatory responses.
Carotenoid pigment of Halophilic archaeon Haloarcula sp. A15 induces apoptosis of breast cancer cells
Authors: Shahbazi Saghar , Zargar Mohsen , Zolfaghari Mohammad Reza , Amoozegar Mohammad Ali 
Published: March 2023

AbstractThe halophilic microorganisms living in extreme environments contain high concentrations of carotenoids with notable medical abilities. The purpose of this study was to evaluate the anticancer effect of carotenoids extracted from native Iranian halophilic microorganisms with the ability to inhibit breast cancer cell line. To begin the study, 40 halophilic strains were cultured, and 8 strains capable of producing pigmented colonies were chosen from those cultured strains. In the next step, from among 8 strains using MTT assay, 1 capable of reducing cell viability of the breast cancer MCF‐7 cell line was chosen as a selective strain. The principal carotenoid was characterized using UV‐visible, FT‐IR spectroscopic, and LC‐MASS analyses. Using real time PCR technique, the expression of genes specific for apoptosis, in the presence or absence of carotenoid, was examined. Among all strains, carotenoid extracted from strain A15 had the most potent cytotoxic effect on breast cancer cell line (IC50 = 0.0645 mg/mL). 16S rRNA gene analysis showed that strain A15 had similarity with Haloarcula hispanica for about 99.5%. According to the analysis results, it could be estimated that the principal carotenoid extracted form Haloarcula sp. A15 was similar to bacterioruberin. Both early and late apoptosis were increased significantly about 10% and 39%, respectively, due to upregulation of CASP3, CASP8, BAX genes expression in MCF‐7 cell line. In contrast, the expression of genes MKI67, SOX2 were significantly downregulated in treated MCF‐7 cell line. The results of this study showed that Halophilic archaeon strain could be a good candidate for the production of high added‐value bacterioruberin due to its possible anticancer properties.
Chiral phonons: circularly polarized Raman spectroscopy and ab initio calculations in a chiral crystal tellurium
Authors: Ishito Kyosuke , Mao Huiling , Kobayashi Kaya , Kousaka Yusuke , Togawa Yoshihiko , Kusunose Hiroaki , Kishine Jun‐ichiro , Satoh Takuya 
Published: March 2023

AbstractRecently, phonons with chirality (chiral phonons) have attracted significant attention. Chiral phonons exhibit angular and pseudoangular momenta. In circularly polarized Raman spectroscopy, the peak split of the
mode is detectable along the principal axis of the chiral crystal in the backscattering configuration. In addition, peak splitting occurs when the pseudoangular momenta of the incident and scattered circularly polarized light are reversed. Until now, chiral phonons in binary crystals have been observed, whereas those in unary crystals have not been observed. Here, we observe chiral phonons in a chiral unary crystal Te. The pseudoangular momentum of the phonon is obtained in Te by an ab initio calculation. From this calculation, we verified the conservation law of pseudoangular momentum in Raman scattering. From this conservation law, we determined the handedness of the chiral crystals. We also evaluated the true chirality of the phonons using a measure with symmetry similar to that of an electric toroidal monopole.
The European Federation for Medicinal Chemistry and Chemical Biology (EFMC) Best Practice Initiative: Hit Generation
Authors: Quancard Jean , Vulpetti Anna , Bach Anders , Cox Brian , Guéret Stéphanie M. , Hartung Ingo V. , Koolman Hannes F. , Laufer Stefan , Messinger Josef , Sbardella Gianluca , Craft Russell 
Published: March 2023

AbstractHit generation is a crucial step in drug discovery that will determine the speed and chance of success of identifying drug candidates. Many strategies are now available to identify chemical starting points, or hits, and each biological target warrants a tailored approach. In this set of best practices, we detail the essential approaches for target centric hit generation and the opportunities and challenges they come with. We then provide guidance on how to validate hits to ensure medicinal chemistry is only performed on compounds and scaffolds that engage the target of interest and have the desired mode of action. Finally, we discuss the design of integrated hit generation strategies that combine several approaches to maximize the chance of identifying high quality starting points to ensure a successful drug discovery campaign.
Design and Synthesis of 1,3‐Diynes as Potent Antifungal Agents against Aspergillus fumigatus
Authors: Goswami Lakshmi , Gupta Lovely , Paul Sayantan , Vijayaraghavan Pooja , Bhattacharya Asish K. 
Published: March 2023

AbstractEugenol and isoeugenol, secondary metabolites isolated from the plant Myristica fragrans have displayed antifungal activities against Aspergillus fumigatus (IC50 1900 μM). Compounds having conjugated unsaturation have been of great use as antifungals i. e. amphotericin B, nystatin and terbinafine etc. Hence, in the present study, we have designed and synthesised 1,3‐diynes by utilizing Glaser‐Hay and Cadiot‐Chodkiewicz coupling reactions to furnish possible antifungal agents. Synthesis of 1,6‐diphenoxyhexa‐2,4‐diyne derivatives was achieved by Cu(I) catalysed coupling of propargylated eugenol, isoeugenol, guaiacol, vanillin and dihydrogenated eugenol or eugenol in good to excellent yields. All the synthesized compounds were evaluated against pathogenic fungus A. fumigatus. Among all the synthesized compounds, one of the compounds was found to be exhibiting promising antifungal activity with IC50 value of 7.75 μM thereby suggesting that this type of scaffold could pave the way for developing new antifungal agents. The most active compound was found to be low cytotoxic when assayed against L‐132 cancer cell line. Effect of the most active compound on ergosterol biosynthesis has also been studied. Also, the most active compound exhibited significant anti‐biofilm activity although the concentration was found to be higher than its anti‐fungal activity. Morphological changes in the biofilm were remarkable under confocal laser scanning microscopy.
Loss of anti‐spike antibodies following mRNA vaccination for COVID‐19 among patients with multiple myeloma
Authors: Stampfer Samuel D. , Bujarski Sean , Goldwater Marissa‐Skye , Jew Scott , Regidor Bernard , Chen Haiming , Xu Ning , Li Mingjie , Fung Eddie , Swift Regina , Beatty Bethany , Eshaghian Shahrooz , Berenson James R. 
Published: March 2023

AbstractBackgroundMultiple myeloma (MM) patients have variable responses to mRNA vaccination to COVID‐19. Little is known regarding their vaccine‐induced antibody levels over time.MethodsWe monitored spike IgG antibody levels over 24 weeks among a subset of 18 MM patients who showed a full response after two mRNA vaccinations.ResultsMM patients had a more rapid decline in antibody levels as compared to eight healthy controls, with power law half‐lives of 72 days (vs. 107 days) and exponential half‐lives of 37 days (vs. 51 days). The patients with longer SARS‐CoV‐2 antibody half‐lives were more likely to have undetectable monoclonal protein than those with shorter half‐lives, suggesting better disease control may correlate with longer duration of vaccine‐induced antibodies. Regardless, by 16 weeks post‐second dose of mRNA vaccination, the majority of patients had antibody levels below 250 binding arbitrary units per milliliter, which would be unlikely to contribute to preventing COVID‐19.ConclusionsThus, even MM patients who respond adequately to vaccination are likely to require more frequent booster doses than the general population.
An integrated approach for dual resource optimization of relay‐based mobile edge computing system
Authors: Garg Aakansha , Arya Rajeev , Singh Maheshwari Prasad 
Published: March 2023

SummaryThe evolution of IoT, 5G and 6G aims to provide almost zero latency. Computation tasks size is different for different users. A framework for task computation achieving almost zero latency for stochastic demand is a challenge. A relay‐based D2D mobile edge computing (MEC) system is proposed. The idle device present in the networks is used as relay resources (RS). Mobile devices (MDs) communicate task to relay resources (RS) using D2D communication link. The RS perform computation and offloaded to edge server (ES). It aims to minimize total cost, energy expenditure and overall latency. Problem is formulated as mixed‐integer nonlinear‐constrained problem (MINCP). A three‐step algorithm to optimize relay selection, power allocation and computation resource allocation is proposed. In the initial step optimal relay selection is obtained by the Kuhn‐Munkres (KM) algorithm. In the next step, power allocation is obtained using Q‐learning. In the last step, the main problem is converted into a cost optimization problem deciphered by the proposed algorithm. The substantial simulation results indicate the relay‐based MEC system to achieve an astounding outcome in terms of latency, energy consumption and cost. Compared with other baseline methods, the proposed algorithm can achieve reduced energy consumption and cost for almost zero latency.
Generation of Helical States – Breaking of Symmetries, Curie's Principle, and Excited States**
Authors: Sabalot‐Cuzzubbo Julia , Lafargue‐Dit‐Hauret William , Rérat Michel , Costuas Karine , Bégué Didier , Cresson Jacky 
Published: March 2023

AbstractHerein, we deeply detail for the very first time mathematical concepts behind the generation of helical molecular orbitals (MOs) for linear chains of atoms. We first give a definition of helical MOs and we provide an index measuring how far a given helical states is from a perfect helical distribution. Structural properties of helical distribution for twisted
‐cumulene and cumulene version of Möbius systems are given. We then give some simple structural assumptions as well as symmetry requirements ensuring the existence of helical MOs. Considering molecules which do not admit helical MOs, we provide a first way to induce helical states by the breaking of symmetries. We also explore an alternative way using excited conformations of given molecules as well as different electronic multiplicities.
Phosphinine Selenide: Noncovalent Interactions with Organoiodines and Elemental Iodine, and Reactivity towards Potassium Cyanide
Authors: Lin Jinxiong , Coles Nathan T. , Weber Manuela , Müller Christian 
Published: March 2023

AbstractInvited for this month's cover is the group of Prof. Dr. Christian Müller from Freie Universität Berlin, Germany. The cover picture shows a phosphinine selenide that interacts with organoiodines and halogens to form co‐crystalline and charge‐transfer adducts. More information can be found in the Research Article by Christian Müller and co‐workers.
Bis(triarylmethylium)‐type Macrocyclic Dications: Mechanochromic Emission Extending to the Red Region
Authors: Ishigaki Yusuke , Tachibana Takuya , Sugawara Kazuma , Kikuchi Moto , Suzuki Takanori 
Published: March 2023

AbstractMacrocyclic dications 22+ composed of two triarylmethylium units were designed and synthesized. In contrast to the reference monocations 1+, macrocyclic dications 22+ exhibited mechanochromic emission extending to the red region (−900 nm), since the luminescence color in a solid state can reversibly change due to their constrained structures granted by alkylene linkers and the choice of a proper counterion. X‐ray diffraction and spectroscopic analyses revealed that such mechanochromic behavior was induced by the crystal‐to‐amorphous transition. A change in the intermolecular interaction of macrocyclic dications 22+ would be the key to realizing a change in the emission pattern, since the color of the molecules did not change by applying mechanical stimuli. These findings may suggest a design strategy for creating a variety of stimuli‐responsive materials, especially for carbocation‐based fluorescent materials.
Leadership in heels: Women on boards and sustainability in times of COVID‐19
Authors: Amorelli María‐Florencia , García‐Sánchez Isabel‐María 
Published: March 2023

AbstractFrom a business perspective, the health and socio‐economic effects of the COVID‐19 have affected a firm's stakeholders to a different extent, making it necessary for them to develop sustainable initiatives that allow them to meet their needs. Decisions must be made and implemented in a recessionary environment in which companies debate whether it is economically reasonable to promote them and whether they can afford not to do so. In this work, based on the theory of social identity, we argue that these business commitments will have been promoted in companies with boards of directors that have a greater female presence. The results obtained for a sample of 4821 multinationals confirm that the repercussion of incidental affect on the social identity of the in‐group of female directors has partially slowed the setback that business sustainability has suffered due to the pandemic, which is especially important with respect to good governance policies and practices and guaranteeing the social and environmental commitment of previous years. This evidence has important theoretical and practical implications, contributing the current debate on strategic decisions regarding sustainability and the benefits associated with board gender diversity.
Melamine‐Based Hydrogen‐bonded Systems as Organoelectrocatalysts for Water Oxidation Reaction
Authors: Chhetri Ashis , Karthick Kannimuthu , Karmakar Arun , Kundu Subrata , Mitra Joyee 
Published: March 2023

AbstractApplications of small organic molecules and hydrogen‐bonded aggregates, instead of traditional transition‐metal‐based electrocatalysts, are gaining momentum for addressing the issue of low‐cost generation of H2 to power a sustainable environment. Such systems offer the possibility to integrate desired functional moieties with predictive structural repetition for modulating their properties. Despite these advantages, hydrogen‐bonded organic systems have largely remained unexplored, especially as electrocatalysts. Melamine and adipic acid‐based hydrogen‐bonded organic ionic (BMA) and co‐crystal systems developed under varying temperatures are explored as electrocatalysts for water oxidation reaction (WOR). These systems are easily modifiable with precisely designed molecular architecture and judiciously positioned nitrogen atoms. Combined effect of charge‐assisted hydrogen bonding stabilizes the ionic BMA system under corrosive alkaline conditions and augments its remarkable electrocatalytic WOR activity, achieving a current density of 10 mA cm−2 at an overpotential of 387 mV and Faradaic efficiency ∼94.5 %. The enhanced electrocatalytic ability of BMA is attributed to its hydrophilic nature, unique molecular composition with complementary hydrogen‐bonded motifs and a high density of positively charged nitrogen atoms on the surface, that facilitates electrostatic interactions and accelerate charge and mass transport processes culminating in a turnover frequency of ∼0.024 s−1. This work validates the potential of hydrogen‐bonded molecular organo‐electrocatalysts towards WOR.
Disentangling the role of environmental filtering and biotic resistance on alien invasions in a reservoir area
Authors: Le Haichuan , Zhao Changming , Xiong Gaoming , Shen Guozhen , Xu Wenting , Deng Ying , Xie Zongqiang 
Published: March 2023

AbstractLarge‐scale water conservancy projects benefit human life but have modified the landscape and provided opportunities for alien plant invasions. Understanding the environmental (e.g., climate), human‐related (e.g., population density, proximity to human activities), and biotic (e.g., native plant, community structure) factors driving invasions is essential in the management of alien plants and biodiversity conservation in areas with intense human pressure. To this end, we investigated the spatial patterns of alien plant species distribution in the Three Gorges Reservoir Area (TGRA) of China and distinguished the role of the external environment and community characteristics in determining the occurrence of alien plants with differing levels of known invasion impacts in China using random forest analyses and structural equation models. A total of 102 alien plant species belonging to 30 families and 67 genera were recorded, the majority being annual and biennial herbs (65.7%). The results showed a negative diversity‐invasibility relationship and supported the biotic resistance hypothesis. Moreover, percentage coverage of native plants was found to interact with native species richness and had a predominant role in resisting alien plant species. We found alien dominance was mainly the result of disturbance (e.g., changes in hydrological regime), which drove native plant loss. Our results also demonstrated that disturbance and temperature were more important for the occurrence of malignant invaders than all alien plants. Overall, our study highlights the importance of restoring diverse and productive native communities in resistance to invasion.