bluuebunny/crossref_metadata_2025 huggingface dataset:
Prevalence and determinants of autism spectrum disorder in children in Saudi Arabia in comparison to developed countries: a systematic review and meta-analysis
Authors: Alsulami Assaf , Alsolami Fahad , Alsulami Jabr , Alharbi Ibrahim , Alotaibi Nasser , Alotaibi Fahad
Published: February 2024

This study addressed the prevalence and determinants of autism spectrum disorder (ASD) in children, with an aim to provide a comprehensive overview of global trends in ASD prevalence, considering the challenges posed by methodological variations, diverse definitions of autism, and varying diagnostic criteria among different nations. A systematic literature search yielded 3,457 studies, narrowed down to 1,834 after eliminating duplicates. The screening process, involved a meticulous review of titles, abstracts, and full-text articles, resulted in the exclusion of 870 studies that did not meet the inclusion criteria. Quality assessment identified and removed seven low-quality studies. The final meta-analysis incorporated 25 studies, presenting a diverse snapshot of ASD prevalence in developed countries. The selected studies spanned the years 2015 to 2023, ensuring a contemporary representation. The meta-analysis revealed a global prevalence of ASD in children at 0.51%, with a 95% confidence interval ranging from 0.4% to 1%. Regional variations were observed, with Saudi Arabia exhibiting a prevalence of 1.33%, surpassing the global average. Gender disparity was consistent, with males having a higher representation, reflecting a global trend. Differences in the definition of autism, screening tools, and diagnostic criteria presented challenges in cross-country comparisons, emphasizing the need for standardized approaches in future research. This study contributed valuable insights into the global prevalence of ASD, highlighting regional variations, gender disparities, and methodological challenges. The elevated prevalence in Saudi Arabia underscores the importance of tailored interventions, while the methodological differences emphasize the need for standardization in ASD research.
The Effect of Different Grape Varieties and Adding Different Ratios of Mustard Seeds on the Phenolic Compounds, Antioxidant Capacity, and Bioaccessibility Values of Hardaliye under In Vitro Digestion
Authors: Aksoy Ayşe Semra , Yaman Mustafa , Arıcı Muhammet
Published: February 2024

Hardaliye, grape-based fermented beverage, rich in antioxidant phenolic compounds. Bioaccessibility and antioxidant capacity of bioactive compounds in hardaliye, produced using varying amounts of mustard seeds (1%, 1.5%, and 2%) with Merlot and Papazkarası grape varieties, were evaluated under in vitro gastrointestinal digestion conditions. After digestion, Merlot and Papazkarası samples with 2% addition of mustard seed showed significantly higher total phenolic compounds (TPC) (358.48±14.73 and 89.01±2.42 mg GAE/L, respectively) compared to other samples (P<0.05). 2% mustard seed added Merlot samples resulted in the highest 1,1-diphenyl-2-picrylhydrazyl (DPPH) and cupric reducing antioxidant capacity (CUPRAC)  values (19.06±3.91 and 9.96±1.83 mmol TEAC/L, respectively) which differed significantly from other samples (P<0.05). The Merlot sample with 2% addition of mustard seed showed significantly higher TPC, total flavonoid compounds (TFC), DPPH, and CUPRAC bioaccessibility values compared to other Merlot samples (P<0.05). For Papazkarası samples with 2% mustard seed addition, significant differences were observed only in terms of TPC and TFC bioaccessibility values (15.87±2.30% and 15.27±1.29%, respectively) compared to samples with 1% and 1.5% mustard seed addition (P<0.05). The study demonstrated that the bioaccessibility of bioactive compounds in hardaliye can vary depending on the grape variety and to some extent, the use of mustard seed. This suggests that the food matrix and interaction with other food matrices in the environment can affect the stability and bioavailability of bioactive compounds during simulated digestion.
El Convenio de Albufeira veinticinco años después: la diplomacia hispano-lusa del agua y la gobernanza multinivel frente al cambio climático
Authors: Sereno Amparo
Published: February 2024

Objetivos: este artículo analiza sintéticamente el Convenio sobre cooperación para la protección y el aprovechamiento sostenible de las aguas de las cuencas hidrográficas hispano-portuguesas (Convenio de Albufeira, 1998), así como el funcionamiento de los organismos de cooperación creados para aplicarlo. Se analizan los más de veintidós años de funcionamiento efectivo de los mismos y evaluar si se ha adaptado al cambio climático, que exigía respetar el caudal ecológico exigido por la directiva marco del agua. Metodología: se realiza una revisión de toda la legislación relevante nacional (española y portuguesa), internacional y de la UE, especialmente sobre trabajos anteriores de la autora y otros documentos relevantes. Resultados: como consecuencia de la centralización de la “cooperación Madrid-Lisboa” y la falta de una real participación pública, las demandas de agua de algunas comunidades autónomas y comunidades locales no están siendo debidamente discutidas. Esto dificulta la cooperación, suscita algunas tensiones y perjudica la adaptación al cambio climático al Convenio. Conclusiones: la falta de una auténtica gobernanza multinivel y participación pública son dos aspectos clave que deberían ser potenciados para dinamizar la cooperación luso-española en la política del agua, así como para hacer frente a los desafíos del cambio climático.
Trousse Éducative pour les Élèves du Secondaire
Authors: Refuge Editor
Published: February 2024

"The World's Homeless: Should We Help Them?" est une trousse éducative conçue pour aider les élèves à se sensibiliser aux questions touchant les réfugiés. Elle peut être utilisée dans les disciplines suivantes: sciences sociales, histoire, actualités et multiculturalisme.
The Exploitation of Potential Immigrants by Unscrupulous Consultants: A Task Force Report
Authors: A. Duff Mitchell
Published: February 2024

In 1981, 1047 claims for refugee status were filed by Indian nationals. Of the 400 that have been considered none have been accepted. "Unscrupulous travel agents", it seems, swindled hundreds of would-be immigrants, sometimes out of everything they owned, for information on how to exploit Canada's refugee policy to move here.
Sejarah Penuba sebagai Ibukota Onderafdeling Lingga Tahun 1908-1939
Authors: Arman Dedi
Published: February 2024

Tulisan ini mengkaji Sejarah Penuba sebagai Ibukota Onderafdeling Lingga tahun 1908-1939. Kajian menggunakan metode penelitian sejarah yang dalam pengumpulan data melalui studi kepustakaan. Dari penelitian diketahui Penuba yang awalnya sebuah kampung yang sepi tahun 1904 dijadikan pusat sementara Onderafdeling Lingga dan secara resmi jadi ibukota Onderafdeling Lingga mulai 19 Juli 1908. Perpindahan ibukota Onderafdeling Lingga yang semula di Tanjungbuton (Lingga) ke Penuba tidak terlepas kondisi daerah Lingga yang semakin sepi. Tahun 1900, pusat Kesultanan Riau Lingga pindah dari Daik Lingga ke Pulau Penyengat di Tanjungpinang. Usai ditunjuk jadi ibukota, pemerintah kolonial Belanda membangun banyak fasilitas di Penuba, seperti gedung perkantoran, rumah candu, perbaikan pelabuhan, rumah peristirahatan dan juga sekolah. Penduduk Penuba makin ramai dan jadi multi etnik, diantaranya Melayu, Bugis, Tionghoa, dan Orang Laut. Kejayaan Penuba tidak berlangsung lama. Ibukota Onderafdeling Lingga tahun 1939 dipindahkan dari Penuba ke Dabo Singkep. Alasan perpindahan adalah Dabo Singkep cocok jadi ibukota karena daerahnya makin maju karena adanya penambangan timah oleh Singkep Tin Exploitatie (SITEM). Bangunan perkantoran dan perumahan bisa dipakai tanpa dipungut biaya. Sementara, bangunan perkantoran di Penuba dinilai juga sudah banyak yang rusak dan daerahnya juga rawan penyakit malaria. Tidak ada dokter yang bertugas di Penuba.
Uma análise da cardiopatia reumática
Authors: Ferreira Rian Magro , Requeijo Natália Moura , Rodrigues Gabriel Michelini , Santos João Vitor Tavares Morais dos , Siqueira Emílio Conceição de
Published: February 2024

Objetivo: Analisar as características da Cardiopatia Reumática (CR). Revisão bibliográfica: A CR é uma consequência grave e de longo prazo da febre reumática aguda (FRA), uma doença notavelmente comum que se segue a uma infecção superficial não tratada pela bactéria Streptococcus pyogenes (Streptococcus do Grupo A ou Strep A). A CR tem, portanto, sido vista como uma doença da pobreza associada à superlotação, falta de saneamento e outros determinantes sociais de saúde precária que possibilitam a disseminação do Strep A e o desenvolvimento de CR, causando meio milhão de mortes anualmente. Considerações finais: A cardiopatia reumática é uma grave consequência da FRA representando a principal causa de doença cardíaca entre crianças em países de baixa e média renda. A FRA causa pancardite e, mais comumente, problemas valvares. O diagnóstico da CR é feito através do ecocardiograma e deve-se suspeitar de cardiopatia reumática e todos os pacientes com FRA.  Em pacientes com febre reumática aguda recomenda-se a profilaxia com injeção de 4 semanas de penicilina G benzatina (PGB) pra prevenir a progressão da CR. O manejo da CR é feito através do diagnóstico precoce e tratamento da insuficiência cardíaca.
Violência obstétrica: percepções de mulheres sobre a assistência ao parto
Authors: Chaves Marciana de Sousa , Mendes Maria Zilná Arrais Daniel , Barbosa Eryjosy Marculino Guerreiro , Façanha Rhanna Kessya Maia , Maia Cleane Chaves , Araújo Priscila França de
Published: February 2024

Objetivo: Compreender a percepção das gestantes de um município do interior do Ceará sobre a violência obstétrica. Métodos: O estudo foi realizado com gestantes, a partir de 18 anos de idade, atendidas em uma Unidade Básica de Saúde (UBS), localizada em uma área de vulnerabilidade social. Utilizou-se abordagem qualitativa, do tipo exploratória e descritiva, com aplicação de entrevista semiestruturada. Os dados obtidos foram interpretados por meio do método da análise categorial temática. O estudo foi aprovado por Comitê de Ética em Pesquisa. Resultados: Constatou-se que as gestantes vivenciaram situações de violação de direitos, mas não conseguiram reconhecê-las como violência obstétrica. Também foi identificada a naturalização de práticas que geram dores físicas e emocionais nas mulheres, bem como o desconhecimento das gestantes sobre seus direitos sexuais e reprodutivos. Conclusão: O estudo indica a necessidade da criação de estratégias para humanização da assistência ao parto, bem como a implementação de ações que visem disseminar o conhecimento sobre direitos reprodutivos, proporcionando mudanças culturais nas práticas assistenciais.
Espécies vegetais empregadas para fins medicinais no tratamento de doenças do aparelho digestivo
Authors: Rios Fellipe Matheus Miranda , Lima Filho William Macedo , Barroso Wermerson Assunção , Amaral Flávia Maria Mendonça do , Gondim Roberta Sabrine Duarte
Published: February 2024

Objetivo: Discutir sobre o uso de fitoterápicos no tratamento de doenças do trato gastrointestinal. Revisão bibliográfica: A história do uso de fitoterápicos no tratamento de enfermidades remonta às civilizações antigas, persistindo devido a fatores culturais e econômicos. No Brasil, a fitoterapia é relevante, impulsionada por tradições populares e uma rica diversidade de plantas. A fitoterapia é crucial para a saúde pública, fornecendo opções acessíveis, embora requeira precauções devido a possíveis reações adversas. A fitoterapia no Brasil é reforçada por regulamentações governamentais, destacando os medicamentos fitoterápicos (MF) e produtos tradicionais fitoterápicos (PTF). Diversas plantas, como alcachofra e hortelã, são indicadas para problemas gastrointestinais, com algumas integradas na Relação Nacional de Medicamentos Essenciais. Evidências científicas apoiam o uso de fitoterápicos para doenças gastrointestinais, destacando propriedades benéficas de plantas dentro e fora do Brasil. No entanto, é crucial considerar interações medicamentosas e riscos potenciais, principalmente em casos graves. Considerações finais: A fitoterapia no Brasil busca resgatar tradições, ampliar o acesso a tratamentos alternativos e promover a saúde. A ênfase nas condições gastrointestinais destaca a relevância dessas terapias, mas a necessidade de estudos mais aprofundados e a sensibilização dos profissionais de saúde são apontadas para orientar eficazmente o uso de fitoterápicos.
Saúde sexual de adolescentes no contexto brasileiro
Authors: Viana Caylanne Seixas , Prata Joeliton Matos , Dias Luma Sousa , Lopes Lucas Silva , Borges Vanessa dos Santos , Marinho Marlyara Vanessa Sampaio , Souza Adjanny Estela Santos de
Published: February 2024

Objetivo: Analisar as produções científicas sobre a saúde sexual de adolescentes no contexto brasileiro. Métodos: Trata-se de uma Revisão Integrativa da Literatura (RIL) de caráter descritivo, com abordagem qualitativa, cuja questão norteadora foi: quais as evidências disponíveis na literatura sobre saúde sexual de adolescentes no contexto brasileiro? Sequencialmente, realizou-se uma busca de artigos nas bases de dados LILACS e SciElo, referente ao período de 2018 a 2022, utilizando-se dos seguintes descritores: “Adolescente”; “Educação”; “Prevenção”; “Promoção da saúde”; “Saúde sexual”. Resultados: Foram selecionados 14 artigos, considerando os critérios de inclusão e exclusão pré-estabelecidos.  Verificou-se durante a leitura a importância de destacar quatro categorias que permeiam a saúde sexual na adolescência, sendo elas: 1) Introdução sobre a saúde sexual na adolescência; 2) Infecções Sexualmente Transmissíveis, 3) Tecnologias educativas como ferramentas de promoção à saúde e 4) Ações educativas para escolares sobre saúde sexual. Considerações finais: A saúde sexual demanda de uma educação sexual preferivelmente prévia à sexarca, a fim de trazer para os adolescentes informações e conhecimentos sobre como manter a homeostasia dentro do contexto sexual evitando assim malefícios que podem perdurar por toda a vida.
Bioclimate in Latin American cities in the face of projected climate change to 2050: Atlas of the bioclimate of Mexico, Colombia and Spain in the face of Climate Change
Authors: Morillón Gálvez David , Bahena Fernández Daniel Alejandro Ba , Muela Pérez Alvaro , Silva Casarín Rodolfo , Aros Amaya Brian Sneyder
Published: February 2024

El análisis del bioclima, es importante para evaluar cómo afecta el cambio climático en la condiciones o sensaciones térmicas, y para definir estrategias bioclimáticas, para adecuar o adaptar los edificios, para garantizar la habitabilidad térmica y la mitigación de emisiones de CO2. El objetivo de este libro es presentar los estudios del bioclima de algunas ciudades de Iberoamérica, así como los atlas de Colombia, España y México, ante el cambio climático al año 2050, lo cual permitirá contar con una base sólida, para el análisis del impacto en los requerimientos de climatización en los edificios, de las diversas ciudades analizadas, así como estimar el potencial de la climatización con energías renovables, como la geotermia somera, entre otras.
Bifunctional and Recyclable Polyesters by Chemoselective Ring-Opening Polymerization of a δ-Lactone Derived from CO2 and Butadiene
Authors: Zhang Jinbo , Jiang Lihang , Liu Shaofeng , Shen Junhao , Braunstein Pierre , Shen Yong , Kang Xiaohui , Li Zhibo
Published: February 2024

When aiming at the direct use of CO2 for the preparation of advanced/value-added materials, the synthesis of CO2/olefin copolymers is very appealing but challenging. The δ-lactone 3-ethylidene-6-vinyltetrahydro-2H-pyran-2-one (EVP), synthesized by telomerization of CO2 with 1,3-butadiene, is a promising intermediate. However, chemoselective ring-opening polymerization (ROP) of EVP is hampered by unfavorable thermodynamics and the competitive polymerization of highly reactive C=C double bonds. Herein, we report the first chemoselective ROP of EVP using a phosphazene/urea binary catalyst, affording exclusively a linear unsaturated polyester poly(EVP)ROP, with a molar mass (Mn) up to 6.5 kg·mol-1 and narrow distribution (Ð = 1.24), which can be fully recycled back to the pristine monomer, thus establishing a monomer-polymer-monomer closed-loop life cycle. Remarkably, poly(EVP)ROP features two pendent C=C double bonds per repeating unit, which show distinct reactivity and thus can be properly engaged in sequential functionalizations towards the synthesis of bifunctional polyesters. This methodology provides a facile access to bifunctional and recyclable polyesters from readily available feedstocks. In these polyesters, the carbon dioxide content reaches 33 mol% (29 wt%). The reasons for the remarkable chemoselectivity observed were investigated by Density-functional theory (DFT) calculations.
Taming Negative-Ion Resonances using Non-Local Exchange- Correlation Functionals
Authors: Ghosal Abhisek , Joshi Pulkit , Voora Vamsee
Published: February 2024

Characterization of negative ion resonances poses a fundamental challenge to density functional methods due to the unbound nature of resonances. We overcome this challenge by proposing one-particle non-local exchange-correlation (xc) potentials combining the exact-exchange (EXX) and the random phase approximation (RPA) correlation potentials. The negative ion resonances are identified by perturbing the real-Hermitian non-local xc potentials using complex absorbing local-potentials. Our studies show that the non-local EXX+RPA potential significantly enhances the description of positions and widths of negative ion resonance-states compared to potentials that include EXX only or include static polarization effects only. The use of low-scaling algorithms reduces the computational scaling of RPA potential thereby providing a practical solution to resonance-state characterization within the density functional framework. The theoretical framework and underlying assumptions required for combining real Hermitian non-local xc potentials with complex local potentials are discussed.
The structure and phase transformations in fumed transition alumina by X-ray diffraction and solid-state NMR
Authors: Nasir Jamal , Schmidt Franz , Menzel Frank , Schmedt auf der Günne Jörn
Published: February 2024

Powder X-ray diffraction, 27Al solid-state NMR and TEM were used to study the structure and phase transformations in a series of transition alumina materials with BET surface areas ranging from 220 to 30 m2/g produced by gas-to-particle flame method. During the short-lived synthesis, highly disordered γ-alumina progressively transforms into a mixture of δ and θ-alumina. For the well-crystallized mixture of δ and θ-alumina, high resolution and high S/N powder XRD pattern features a large number of superstructure reflections along with the commonly observed diffuse reflections. 27Al MQMAS NMR provides a total of 8 crystallographic sites with an unusually high resolution in the tetrahedral region, with 4 distinct AlO 4 sites pertaining to the δ phase alone. We propose here based on data acquired on high-quality δ and θ-alumina that the bulk structures of both phases must be ordered.
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields
Authors: Behara Pavan Kumar , Jang Hyesu , Horton Joshua , Gokey Trevor , Dotson David , Boothroyd Simon , Bayly Christopher , Cole Daniel , Wang Lee-Ping , Mobley David
Published: February 2024

A wide range of density functional methods and basis sets are available to derive the electronic structure and properties of molecules. Quantum mechanical calculations are too computationally intensive for routine simulation of molecules in the condensed phase, prompting the development of computationally efficient force fields based on quantum mechanical data. Parametrizing general force fields, which cover a vast chemical space, necessitates generating sizable quantum mechanical datasets with optimized geometries and torsion scans. To achieve this efficiently, it is crucial to choose a quantum mechanical method that balances computational cost and accuracy. In this study we seek to assess the accuracy of quantum mechanical theory for specific properties such as conformer energies, electrostatic properties, and torsion energetics. To comprehensively evaluate various methods, we focus on a representative set of 59 diverse small molecules, comparing approximately 24 combinations of functional and basis sets against the reference level coupled cluster calculations at complete basis set limit.
COMPAS-3: a Data Set of peri-Condensed Polybenzenoid Hydrocarbons
Authors: Wahab Alexandra , Gershoni-Poranne Renana
Published: February 2024

We introduce the third installment of the COMPAS Project – a COMputational database of Polycyclic Aromatic Systems, focused on peri-condensed polybenzenoid hydrocarbons. In this installement, we develop two data sets containing the optimized ground-state structures and a selection of molecular properties of ∼39k and ∼9k peri -condensed polybenzenoid hydrocarbons (at the GFN2-xTB and CAM-B3LYP-D3BJ/cc-pvdz//CAM-B3LYP-D3BJ/def2-SVP levels, respectively). The manuscript details the enumeration and data generation processes and describes the information available within the data sets. An in-depth comparison between the two types of computation is performed, and it is found that the geometric disagreement is maximal for slightly-distorted molecules. In addition, a data-driven analysis of the structure-property trends of peri-condensed PBHs is performed, highlighting the effect of the size of peri-condensed islands and linearly annulated rings on the HOMO-LUMO gap. The insights described herein are important for rational design of novel functional aromatic molecules for use in, e.g., organic electronics. The generated data sets provide a basis for additional data- driven machine- and deep-learning studies in chemistry
Structure-based design of seed-competent proteomimetic macrocycles derived from 4R tauopathic folds
Authors: Angera Isaac , Xu Xueyong , Rajewski Benjamin , Hallinan Grace , Ghetti Bernardino , Vidal Ruben , Jiang Wen , Del Valle Juan
Published: February 2024

Tauopathies are a class of neurodegenerative disorders whose predominant feature is tau protein deposits in the brain. Misfolded tau has the capacity to seed the fibrillization of naïve tau, leading to the prion-like spread of aggregates. Tau protomers within filaments always exhibit cross-beta amyloid structure, but distinct conformations often correlate with specific diseases. An understanding of how these conformations impact seeding activity remains elusive. Identification of the minimal epitopes required for transcellular propagation represents a key step toward more relevant models of disease progression. Here, we implement a diversity-oriented peptide macrocyclization approach toward seed-competent miniature tau, or “mini-tau”, proteomimetics. Structural elucidation of a potent mini-tau macrocycle reveals several conformational features present in tau folds from patient-derived extracts. The potentiation of beta-arch form and function through peptide stapling has broad-ranging implications for the minimization and mimicry of other proteopathic amyloids.
Oxidation of benzylic alcohols to carbonyls using N heterocyclic stabilized λ3-iodanes
Authors: Kuczmera Thomas , Puylaert Pim , Nachtsheim Boris Johannes
Published: February 2024

We introduce N heterocycle-stabilized iodanes (NHIs) as suitable reagents for the mild oxidation of activated alcohols. Two different protocols, both involving activation by chloride additives, were used to synthesize benzylic ketones and aldehydes without overoxidation in up to 97% yield. Based on MS-experiments an activated hydroxy(chloro)iodane is proposed as the reactive intermediate.
Accurate first-principles simulation for the response of 2D chemiresistive gas sensors
Authors: Shuwei Li , Zhang Liang
Published: February 2024

The realm of chemiresistive gas sensors has witnessed a notable surge in interest in two-dimensional (2D) materials. The advancement of high-performance 2D gas sensing materials necessitates a quantitative theoretical method capable of accurately predicting their response. In this context, we present our first-principles framework for calculating the response of 2D materials, incorporating both carrier concentration and mobility. We showcase our method by applying it to prototype NH3 sensing on 2D MoS2 and comparing the results with prior experiments in the literatures. Our approach offers a thorough solution for carrier concentration, taking into account the electronic structure around the Fermi level. In conjunction with the mobility calculation, this enables us, for the first time, to provide a quantitative prediction of the response profile and limit of detection (LOD), yielding a notably improved alignment with prior experimental findings. Further analysis quantifies the contributions of carrier concentration and mobility to the overall response of 2D MoS2 to NH3. We identify that discrepancies in the charge-transfer-based method primarily stem from overestimating carrier concentrations. Our method opens exciting opportunities to explore carrier mobility-dominated sensing materials, facilitates efficient screening of promising gas sensing materials, and quantitative understanding of the sensing mechanism.
Structural reconstruction of cobalt and ferrocene-based metal-organic framework during electrochemical oxygen evolution reaction
Authors: Doughty Thomas , Zingl Andrea , Wünschek Maximilian , Pichler Christian , Watkins Matthew B. , Roy Souvik
Published: February 2024

Metal-organic frameworks (MOFs) are increasingly being investigated as electrocatalysts for oxygen evolution reaction (OER) due to their unique modular structures that present a hybrid between molecular and heterogeneous catalysts, featuring well-defined active sites. However, many fundamental questions remain open regarding the electrochemical stability of MOFs, structural reconstruction of coordination sites, and the role of in situ-formed species. Here we report structural transformation of a surface-grown MOF containing cobalt nodes and 1,1’-ferrocenedicarboxylic acid linkers (denoted as CoFc-MOF) during OER in alkaline electrolyte. Ex situ and in situ investigations of CoFc-MOF film suggests that the MOF acts as a pre-catalyst and undergoes a two-step restructuring process under operating conditions to generate a metal oxyhydroxide phase. The MOF-derived metal oxyhydroxide catalyst, supported on nickel foam electrodes, displays high activity towards OER with an overpotential of 190 mV at the current density of 10 mA cm–2. While this study demonstrates the necessity of investigating structural evolution of MOFs in electrocatalysis, it also shows potential of using MOFs as precursors in catalyst design.
Ab initio electronic absorption spectra of para-nitroaniline in different solvents: intramolecular charge transfer effects
Authors: Maximo-Canadas Matheus , Borges Jr. Itamar
Published: February 2024

Intramolecular charge transfer (ICT) effects of para–nitroaniline (pNA) in eight solvents (cyclohexane, toluene, acetic acid, dichloroethane, acetone, acetonitrile, dimethylsulfoxide, and water) of different polarities are investigated extensively. The second-order algebraic diagrammatic construction, ADC(2), ab initio wave function is employed with an implicit solvation method. We found that the pyramidal dihedral angle of the amine group depends on the solvent, decreasing with increased polarity. The first absorption band involves HOMO→LUMO π→π* transitions with charge transfer from the amine and the benzene ring to the nitro group. ICT effects increase by 10% upon solvation in water compared to the gas phase. A second band of pNA is characterized for the first time. The brightest state of both bands depends on the polarity of the solvent. The second band is primarily a local excitation (LE) on the nitro group, including some CT from the amine group to the benzene ring that decreases with the solvent polarity. The LE character on the nitro group of the second band increases by 36% from the gas phase to water. A -0.32 eV redshift in the first band of cyclohexane increases to -0.84 eV in water, in agreement with experiment. The second band is redshifted by -0.21 eV for cyclohexane and -0.36 eV for water. An exponential correlation between the polarity and spectral properties is found, which saturates for solvents of intermediate polarities.
Molecular Fingerprints Optimization for Enhanced Predictive Modeling
Authors: Turkina Viktoriia , Messih Melanie R.W. , Kant Etienne , Gringhuis Jelle , Petrignani Annemieke , Corthals Garry , O'Brien Jake W. , Samanipour Saer
Published: February 2024

The human exposome is represented by a vast number of chemicals, the fate and behavior of which remain largely unexplored. While modeling approaches are commonly employed to address this challenge, there is a recognized need for alternative molecular representations, such as molecular fingerprints. However, existing algorithms for computing molecular fingerprints may incorporate irrelevant or insufficient information for accurate activity prediction. In this study, we present an algorithm designed to optimize molecular fingerprints. This algorithm combines the relevant bits of information, aiming to enrich the final fingerprint for predicting specific behavioral properties. To achieve this, relevant variables (i.e. bits) for prediction were collected from six non-hashed fingerprints and fused into a master fingerprint. We used fish toxicity as a proof of concept. The RFR model was developed based on the master fingerprint. It demonstrated comparable results to conventional descriptor-based models with R$^2$ $\approx 0.9$ for the training set and R$^2$ $\approx 0.6$ for the test set. The molecular fingerprints have the advantage of being consistent and interpretable. Consequently, we were able to confirm the relevance of variables to the toxicity prediction. The final model outperformed each of the models based on individual fingerprints in the number of chemicals with prediction error, that fell in the range of +/- one standard deviation of residuals. The number of cases with the lower prediction error was on average four times higher for the master fingerprint-based model. The algorithm developed for optimizing molecular fingerprints is universal and can be applied to various case studies.
Comparing Two House-Price Booms
Authors: Loewenstein Lara P. , Meyer Jason R.
Published: February 2024

In this Economic Commentary, we compare characteristics of the 2000-2006 house-price boom that preceded the Great Recession to the house-price boom that began in 2020 during the COVID-19 pandemic. These two episodes of high house-price growth have important differences, including the behavior of rental rates, the dynamics of housing supply and demand, and the state of the mortgage market. The absence of changes in fundamentals during the 2000s is consistent with the literature emphasizing house-price beliefs during this prior episode. In contrast to during the 2000s boom, changes in fundamentals (including rent and demand growth) played a more dominant role in the 2020s house-price boom.
Atlas fotográfico de anatomia comparada de vertebrados: sistema digestório
Authors: Sebben Antonio , Ferreira Ana Carolina Martins , Amorim Ana Karolina , Dillenburg Gabriel , Silva Hélio Ricardo da , Oliveira Isabela Farias de , Campos Leandro Ambrósio , Nascimento Luciana Barreto , Wanderley Patrícia Souza , Slobodian Veronica , Coelho Welington , Klaczko Julia
Published: February 2024

O estudo da anatomia dos animais remonta aos primórdios da ciência e persiste até os dias atuais. A anatomia comparada é utilizada como evidência de evolução, auxiliando na classificação dos organismos, reconstrução da história filogenética das espécies, dedução dos padrões ancestrais, e definição dos processos e padrões que geram e mantém a diversidade morfológica. O ensino de Anatomia Animal, associado ou não à disciplina de Zoologia de Vertebrados, ocupa lugar cativo nos currículos de diferentes cursos de formação nas áreas biológicas. O Atlas Fotográfico de Anatomia Comparada de Vertebrados intenciona retratar a diversidade morfológica dos diferentes grupos de vertebrados, especialmente daqueles grupos pouco explorados pelos livros texto ou materiais didáticos. Esse ebook pretende ser uma série completa de cinco volumes, que juntos irão abordar os aspectos essenciais da anatomia comparada de vertebrados, a saber: Volume 1: Sistemas Cardiovascular e Respiratório; Volume 2: Sistema Digestório; Volume 3: Sistema Urogenital; Volume 4: Sistemas Esquelético e Muscular; Volume 5: Sistema Neuro-sensorial. O objetivo dessa obra é contribuir para o conhecimento a respeito da estrutura morfofuncional dos vertebrados, permitindo ao público em geral compreender a complexidade de sua constituição, em uma abordagem comparativa por sistema orgânico.
Incidence of childhood cancer in Latin America and the Caribbean: coverage, patterns, and time trends
Authors: de Paula Silva Neimar , Colombet Murielle , Moreno Florencia , Erdmann Friederike , Dolya Anastasia , Piñeros Marion , Stiller Charles A , Steliarova-Foucher Eva , the IICC-3 contributors
Published: February 2024

Objective.

To provide a comprehensive overview of geographical patterns (2001–2010) and time trends (1993–2012) of cancer incidence in children aged 0–19 years in Latin America and the Caribbean (LAC) and interpret the findings in the context of global patterns.

Methods.

Geographical variations in 2001–2010 and incidence trends over 1993–2012 in the population of LAC younger than 20 years were described using the database of the third volume of the International Incidence of Childhood Cancer study containing comparable data. Age-specific incidence per million person-years (ASR) was calculated for population subgroups and age-standardized (WSR) using the world standard population.

Results.

Overall, 36 744 unique cases were included in this study. In 2001–2010 the overall WSR in age 0–14 years was 132.6. The most frequent were leukemia (WSR 48.7), central nervous system neoplasms (WSR 23.0), and lymphoma (WSR 16.6). The overall ASR in age group 15–19 years was 152.3 with lymphoma ranking first (ASR 30.2). Incidence was higher in males than in females, and higher in South America than in Central America and the Caribbean. Compared with global data LAC incidence was lower overall, except for leukemia and lymphoma at age 0–14 years and the other and unspecified tumors at any age. Overall incidence at age 0–19 years increased by 1.0% per year (95% CI [0.6, 1.3]) over 1993–2012. The included registries covered 16% of population aged 0–14 years and 10% of population aged 15–19 years.

Conclusions.

The observed patterns provide a baseline to assess the status and evolution of childhood cancer occurrence in the region. Extended and sustained support of cancer registration is required to improve representativeness and timeliness of data for childhood cancer control in LAC.
Impact of different forms of the intestinum cecum microbiome of broiler chickens
Authors: Yuldasheva I. Z. , Ivanishcheva A. P. , Kamirova A. M.
Published: February 2024

The effect of trace elements on intestinal microflora of the intestinum cecum of broiler chickens was studied. One of the causes of reduced intestinal digestive function in birds is the overgrowth of microbial flora in the intestinal lumen, resulting in decreased chyme advancement and premature deconjugation of primary bile acids. Excess microbial flora can cause damage to the small intestinal epithelium because the metabolites of some microorganisms are cytotoxic. Determination of the number of microorganisms in the intestinum cecum of broilers is an important step in monitoring the viability of the organism. The intestinal microbiota is the largest and most complex microecosystem of animals. Microflora is not only involved in various metabolic pathways to regulate metabolism, but also plays an important role as an intermediary between food and host. Gut microbiota diversity and avian body health influence and shape each other, and the gut microbiota maintains a relatively balanced state with the host under sustained environmental regulation. The gut microbiota plays an important regulatory role in nutrient metabolism and immune defense. The paper presents a study of the effect of different forms of chromium (Cr): chloride (CrCl3), ultrafine particles (UFP Cr) and picolinate (CrPic) on the intestinal microflora of the intestinum cecum of broiler chickens. In the group receiving CrPic with the diet, the genus Bacteroides occupied more than 50%, which is more than half of the total abundance of this taxon, the number of Clostridium XlVb was much less abundant at 0.6%. Collectively, the present study characterized the dynamic changes in the microbial community of the intestinum cecum of broiler chickens under exposure to different forms of Cr. The addition of CrPic to the diet of broiler chickens significantly affected the microbial diversity of the intestinum cecum and caused changes in the microbial community characterized by an increase in the phylum Bacteroidetes, where Bacteroides species was the main one.
Utilizing machine learning and vegetation indices for spring wheat yield forecasting
Authors: Garafutdinova L. V. , Fedorov D. S. , Kalichkin V. K. , Maximovich K. Yu. , Kolbin S. A.
Published: February 2024

The results of research on the development and assessment of the accuracy of predictive models of spring wheat yield based on the use of remote sensing data and machine learning methods are presented. Yield data of spring wheat variety Novosibirskaya 31 obtained in a field experiment in the central forest-steppe of the Novosibirsk region in 2019–2022 were used in this work. Both qualitative predictors (the level of agrotechnologies intensification) and quantitative predictors (atmospheric precipitation in critical phases of wheat plant development and indicators of vegetation indices characterizing the condition of crops) were taken into account when creating the models. The use of various methods of intellectual data analysis, as well as the combination of parametric and non-parametric approaches in the study provided a sufficiently high accuracy of spring wheat yield forecasting. The methods used to predict spring wheat yield included linear regression, nonlinear Regression Splines based model, decision tree (CART), Random Forest, Adaptive Boosting (AdaBoost) and Gradient boosting. It was found that the models based on random forest, gradient and adaptive boosting algorithms were characterized by the highest predictive capabilities of crop yield depending on the emerging conditions of vegetation and controlling influence (R2 = 0.74–0.80). The development of predictive yield models using remote sensing and machine learning represent a certain scientific novelty and practical significance for effective management of crop productivity in changing soil-climatic and economic conditions. Predictive modeling is faced with multilevel environmental uncertainty and high variability of the resulting indicators on a particular land plot. In this regard, the multilevel approach may represent a promising solution for effective forecasting of spring wheat yield.
Economic and biological characteristics of soft winter wheat variety Krasnoobskaya ozimay
Authors: Musinov K. K. , Surnachev A. S.
Published: February 2024

One of the main tasks of modern breeding is to create the varieties that are resistant to negative environmental factors giving consistently high yields in a changing climate. Since 2021, the variety of soft winter wheat Krasnobskaya оzimaya, created by recombination breeding, has been included in the State Register of Breeding Achievements. Its pedigree includes, along with wheat varieties, triticum-agropyrum hybrid and triticale. This variety was evaluated for its economically valuable traits and properties. The studies were carried out in 2015–2022 in the Novosibirsk region. Novosibirskaya 40 was the standard, Novosibirskaya 3 was the control. Krasnobskaya оzimaya variety is recommended for cultivation in the forest-steppe zone of the West Siberian region. It is medium maturing, has rather high winter hardiness (60.0%) and resistance to lodging (4.1 to 4.7 points) with plant height up to 101 cm. The weight of 1000 grains averages 37.9 g. The variety has a high coefficient of productive tillering (5.3 pcs.). Over the years of the study, the average yield of the variety was 5.03 t/ha. On average, according to the results of the tests in the state variety test plots of the Novosibirsk region the yield amounted to 4.34 t/ha, the maximum yield was observed at the Maslyaninsky variety test plot – 4.9 t/ha, which is 1.14 t/ha higher than the standard. According to the results of the ecological test, the yield exceeded the varieties Novosibirskaya 40 and Novosibirskaya 3 by 0.74 and 0.41 t/ha, respectively, winter hardiness was at the level of the standards. High and stable yield of this variety is formed due to a number of economically valuable features: productive bushiness, weight of 1000 grains, resistance to lodging, winter hardiness. According to the results of the study, it was determined that the optimal sowing date of the Krasnobskaya оzimaya variety is September 1 with a shift of 1–3 days in both directions.
Zinc content in cow milk and its correlation with amino acid composition
Authors: Voronina O. A. , Zaitsev S. Yu. , Savina A. A. , Kolesnik N. S.
Published: February 2024

Zinc (Zn) is one of the essential elements for all life forms on Earth. Investigation of zinc levels in milk is a topical issue for dairy farming and processing industry. The dynamics of zinc content in milk of cows during 6 months is presented. Milk was obtained from Black-and-White cows at the age of 3–4 years (2–3rd lactation). The strength and direction of correlations with the amino acid composition of milk were established. 132 milk samples from a breeding farm (Krasnodar Territory) were studied in this work. A random sample of 22 lactating cows was drawn from the dairy herd from January through July 2022 (excluding April). Atomic-adsorption analysis with electrothermal atomization, deuterium and Zeeman correction were used in order to accurately determine the level of zinc in milk. Correlations between amino acids and zinc in cow milk samples (in winter-spring-summer period) were obtained, as well as correlation coefficients (r) and coefficients of determination (r2) at certain levels of significance. The zinc content of milk varies greatly from month to month. Insignificant differences relative to January were established in May (higher by 1.54%), June (higher by 9.72%) and July (lower by 7.66%). Significant reliable differences were found in February – higher by 58.15% (p ˂ 0.001) – and in March – higher by 97.34% (p ˂ 0.001) relative to January. All obtained correlations of zinc with amino acids in milk are positive, e.g. for threonine in January r = 0.50 (r2 = 0.25, p = 0.02), in February r = 0.82 (r2 = 0.67, p ˂ 0.01), in March r = 0.25 (r2 = 0.06, p = 0.04), in May r = 0.35 (r2 = 0.12, p ˂ 0.01).
Ensino de Ciências por Investigação e Questões Sociocientíficas em Sala de Aula: Conexões a Partir da Análise de Práticas Epistêmicas
Authors: Silva Edyth Priscilla Campos , Franco Luiz Gustavo , Mendonça Paula Cristina Cardoso
Published: February 2024

Neste artigo, analisamos continuidades e mudanças na construção de práticas epistêmicas em dois contextos instrucionais distintos: investigativo (EnCI) e sociocientífico (QSC). Baseados na Etnografia em Educação, acompanhamos estudantes de uma turma do 8° ano do Ensino Fundamental ao longo de um ano em aulas de ciências. Selecionamos um evento para análise das práticas epistêmicas a partir de interações discursivas. Os resultados da análise deste evento, à luz de outros eventos ocorridos ao longo do ano, indicam relações complementares entre as abordagens EnCI e QSC. Atividades em contexto investigativo favoreceram o posicionamento consciente e justificado pelos estudantes em discussões sociocientíficas. Atividades em contexto sociocientífico, por sua vez, catalisaram a emergência de práticas epistêmicas mais complexas. Defendemos, portanto, as vantagens pedagógicas de articulações entre o EnCI e as QSC, entendidas como complementares, tendo em vista os objetivos da educação científica no século XXI.
Exploring the sustainable leadership of the top managers at Ermelo regional hospital.
Authors:   , Bodibe Oupa Phillip
Published: February 2024

Sustainability as a megatrend is influencing the leadership of different organizations in the world, including hospitals to maintain and improve the quality of their services. Despite calls in the literature for guidance on sustaining interventions regarding sustainability in hospitals, there is a dearth of research on leading and implementing sustainability in a hospital setting. The primary objective of this qualitative study was to examine the practices of Sustainable Leadership adopted by the Top Management Team at Ermelo Regional Hospital in Gert Sibande District in South Africa. Purposive sampling was utilized to identify and select 8 members of the top management team who participated in face-to-face, semi-structured, in-depth, and audio-recorded interviews to collect data. Thematic analysis was used to identify recurring patterns which depict practices that enable or impede practices of Sustainable Leadership by members of the Top Management Team. The study’s limitation is that it only included a small sample which makes it not possible to generalize the findings. The key results of this exploratory study are that Ermelo Regional Hospital’s Top Management has got various practices of Sustainable Leadership that they use. These include staff development through training, encouraging leaders at all levels to be part of the organizational effort towards sustainability, flexible working and favourable labour relations which creates a sense of shared responsibility. However, succession planning was found to be influenced by nepotism and corruption while staff management is mostly crippled by the prevalence of autocratic leadership. The need for engaging the employees often through regular meetings to provide up-dates and share hospital performance were also emphasized as critical as they result in a work setting where effective communication becomes the norm and challenges are timeously addressed. The study concludes that while Ermelo Regional Hospital’s Top Management Team is trying in terms of skill development, the leadership style is less supportive of inclusive, sustainabilityrelated practices. Furthermore, the pillars of sustainability such as the environment and community are not given enough attention by the Ermelo Regional Hospital leaders, which adds challenges to practice effective Sustainable Leadership in a hospital setting. A few recommendations are provided as well as potential research areas.