bluuebunny/crossref_metadata_2025 huggingface dataset:
Propiedades psicométricas de la Escala Factores que influyen en la elección de carreras de Educación Fit-Choice en estudiantes de Pedagogía chilenos

Authors: González-Sanzana Álvaro , Valenzuela-Carreño Jorge , Cáceres-Serrano Pablo , Valdenegro-Fuentes Lidia
Published: May 2024

Introducción.  Dada la preocupación global por la atracción de más y mejores candidatos a la carrera pedagógica, es importante contar con instrumentos que nos ayuden a identificar a esos potenciales candidatos. En Chile, existe escasa evidencia de los factores de motivación y percepción que influyen en la elección de estudios en Educación. El objetivo es estudiar las propiedades psicométricas de la escala Fit-Choice, en la población chilena. Esta escala fue desarrollada en Australia por Watt y Richardson, (2007) y traducida al español por Gratacós y López-Jurado, (2016) e identifica factores que influyen en la elección de carreras de Educación.
 
Método. Se adoptó un diseño instrumental transversal. Participaron en el estudio 921 estudiantes de cuatro universidades chilenas (65% mujeres), que cursan quinto año de su formación inicial docente para Educación Inicial (9,1%), Primaria (17,1%) y diversas disciplinas de educación secundaria (73,8%). La estructura factorial del instrumento se evaluó mediante un análisis factorial confirmatorio con un estimador de máxima verosimilitud. Se obtuvieron evidencias de consistencia interna mediante Omega de McDonald (ω), obteniéndose buenos índices de fiabilidad.
 
Resultados.  Los resultados muestran que la versión de la escala es válida y fiable para ser empleada en el contexto chileno. Se comprueba la estructura factorial de la escala original, la cual se compone de dos subescalas y 18 factores. Los hallazgos son consistentes con la versión validada en otros países de habla hispana.
 
Discusión y conclusiones.  Se puede concluir que esta escala es válida y confiable y que su uso es adecuado para contextos hispanófonos como el chileno. Las características psicométricas evidencian que es posible utilizar este instrumento para sus fines específicos, pero, además, dada su validez intercultural, realizar investigación comparada con otros países en los que este instrumento ha sido validado.
Resenha do livro: Grinker RR. Ninguém é normal: como a cultura criou o estigma do transtorno mental
Authors: Weber César Augusto Trinta
Published: May 2024

Para Roy Richard Grinker, autor do livro Ninguém é normal: como a cultura criou o estigma do transtorno mental, o estigma não vem da nossa biologia; vem da nossa cultura. É um processo que aprendemos em nossas comunidades, e podemos mudar o que ensinamos. Mas, somente se nós conhecermos a história do estigma, poderemos mirar as forças sociais que originalmente o criaram, fortalecer aquelas que o reduzem e dizer ‘chega’ às muitas barreiras que impedem tanta gente de receber atendimento.
Sumário do livro
Introdução: a fuga de Bendlam
Parte 1. Capitalismo

Cada um por si
A invenção do transtorno mental
O corpo dividido
A mente dividida

Parte 2. Guerras

Os destinos da guerra
Encontrando Freud
A guerra é boa
Norma e Normman
Da guerra esquecida ao Vietnã
Transtornos de estresse pós-traumático
Expectativas da doença

Parte 3. Corpo e mente

Segredos reveladores
Uma doença como qualquer outra?
“Como uma varinha mágica”
Quando o corpo fala
Uma ponte entre corpo e mente no Nepal
A dignidade do risco

Conclusão: no espectro
Early life stages of common brachyuran species found in shallow waters of Tenerife Island
Authors:   Universidad de La Laguna (España), Ugena Aitor , González-González Estefanía , Cano Iván
Published: May 2024

Brachyurans plays an important economic and ecological role worldwide, due to their relevance in marine ecosystems, acting as preys, predators, and scavengers. In the Canary Islands, several species are also considered important marine fishing resources. Despite this, little is known about its taxonomical characteristics and their early life ecology. This study utilized artificial larval collectors in the Canary Islands’ shallow rocky areas to observe juvenile settlements of main brachyuran species. In total, juvenile stages of six common species of the archipelago, belonging to five different families of the infraorder Brachyura, were collected and described. In addition, representative measures as well as high detailed photography’s of these crustaceans were taken to provide useful information for the identification at its early life stages. Furthermore, we provide the first evidence of the reproduction success of the invasive species Cronius ruber throughout direct observation of juveniles of this species in the archipelago.
Presencia y residencia temporal de individuos de tortuga verde (Chelonia mydas) en la bahía de Abades (Tenerife). Presence
Authors:   Universidad de La Laguna (España), Martín Solà Marc , Usategui Martín Alejandro , Badosa Clemente Elisabet
Published: May 2024

The presence and temporary residence of green turtle individuals (Chelonia mydas) in Abades Bay, located in the southeast of Tenerife (Canary Islands), are demonstrated for the f irst time. Over a period of three years (2020-2023), a visual monitoring of the individuals inhabiting the area was conducted, identifying 5 juvenile specimens that have been recurrently recorded during this time frame. The primary behavior of the individuals in the bay is the feeding on seagrass (Cymodocea nodosa); however, other relevant behaviors such as resting or interaction among individuals have also been observed. This extended residency highlights the high conservation significance of Abades bay and its seagrass meadows for this emblematic and protected species of sea turtle.
Identifying perspectives and framing attitudes on spearfishing in The Canary Islands (Spain)
Authors:   Centro Oceanográfico de Canarias  (España), Martín-Sosa Pablo , Castro José J. ,   Universidad de Las Palmas de Gran Canaria (España), Gordoa Ana ,   Centro de Estudios Avanzados de Blanes (España)
Published: May 2024

Spearfishing regulation in The Canary Islands (CIs) has been a conflictive subject for years since it restricts the activity in its spatial access to resources, with proponents both for and against these measures. Understanding the range of perceptions between social groups or stakeholders is important when designing and developing successful management strategies for any activity. Q-methodology is used to explore existing perceptions, or lines of thought, towards spearfishing in the CIs of five spearfishing-related key-stakeholder groups. The results show that the main perception is made up of opposing positions, either for or against recreational underwater fishing, and between the spearfishers and the non-governmental organizations (NGOs). The second line of perception, formed basically by the administration and scientists, embodies an environmental aspect. Perception factor 3, mostly represented by the commercial sector emphasizes the damage caused to this sector. Finally, factor 4 identifies a perception that contemplates spearfishing as a subsistence fishery rather than a recreational one. This study contributes to the scarce scientific information within social research on spearfishing in the CIs and concludes that there is a need for dialogue, which, given their positions and vested interests, should not be led by the sectors directly involved.
SCIENTIFIC WAYS FOR SOLVING PROBLEMS OF ORGANIZING AND PLANNING CARGO TRANSPORTATION TO THE AREAS OF THE FAR NORTH AND ARCTIC ZONES OF RUSSIA
Authors:   Moscow Automobile and Road Construction State Technical University (MADI), Moscow, Russia, Filippova N. A.
Published: May 2024

The dominant concept of socio-economic innovation in the modern world is sustainable development, especially of the northern regions. This is explained by the following features: a) harsh weather and climatic conditions; b) the high dependence of the population’s livelihoods on the timely supply of energy, food and consumer goods; c) insufficient development of the transport and logistics system; d) high vulnerability of the environment to anthropogenic impacts; e) the need to preserve the traditional way of life of the population of the northern territories; f) the relevance of expanding production and economic activities for the development of the natural resources of the northern territories. These features have a significant impact on the structure and management of the transport and logistics system of the northern regions. The article discusses the features of planning and managing cargo transportation in the northern regions of Russia. Ensuring the reliability of cargo transportation is determined by the availability and use of initial information used in planning and organizing the work of transport enterprises. Modern information technologies (IT) improve the quality of this information and the speed of data exchange between regional transport departments and transport organizations.
EXISTENCE IN THE PRESENT AS AN ONTOLOGICAL PROBLEM
Authors:   Orenburg State Pedagogical University, Orenburg, Russia, Shcherbakov D. A.
Published: May 2024

The purpose of the article is to develop an ontological understanding and interpretation of the existence of real world objects in the present mode, to determine the essence, properties and ontological status of the Present. The author identifies and analyzes contradictions in various approaches to understanding being and reality in the present. The essence of the problem is the contradiction of the idea of the inactivity of the moment of the present time, which gives rise to its denial («there is no present») and the procedural representation of being, the idea of the duration of the processes, the course of the movement, which, as it is customary to think, in the present. The study is conducted mainly within the framework of realistic ontology, which recognizes the authenticity of the existence of real material things and social objects as single integrations. A phenomenological approach is also used to identify the forms and methods of the primary pre-reflexive given reality of the Present to human consciousness. At the same time, the methods of research are representation, comparison, ontological analysis, interpretation and reinterpretation of various interpretations of the Present and time as a whole. The article presents various interpretations of the essence of the Present. The theoretical contradictions of the concept of the idle Present, presented as one state of existence and its inconsistency with reality, are revealed and shown. The argument is given to the impossibility of realizing the existence of things and the world as a whole on the basis of the idea of the idle Present. The author justifies the idea of the existence of the Past in the present on the basis of a synthesis of various interpretations of the interpenetration of the reality of these temporary modes. The dilemma of the ratio of competing ideas about the inactivity of the Present and the movement taking place in it is solved by the provision that in the Present not a particular state of the world continues (lasts), but the process of changing these states itself, which «moves» the Present to the last place in the non-spatial temporal order of successive states. Scientific novelty in solving the problem is manifested in justifying the modification of the idea of being in the Present within the framework of the dynamic concept of time by the provision on various forms and methods of the existence of the Past in the Present. The author concludes that such synthesis is possible and necessary.
IMPLEMENTATION OF DIGITAL TECHNOLOGIES IN THE MANAGEMENT OF SPORTS INFRASTRUCTURE FACILITIES
Authors:   Volga Region State University of Physical Culture, Sports and Tourism, Kazan, Russia, Vishnjakova O. N.
Published: May 2024

The study is aimed at solving current problems of increasing the efficiency of management of sports infrastructure facilities based on the introduction of digital technologies and improving the methodological foundations for monitoring its development. The relevance of the study is determined by the priorities of the Concept for the creation and operation of the state information system «Unified Digital Platform «Physical Culture and Sports», the need to develop tools for information and analytical support for making informed management decisions, which form the basis for fulfilling the strategic objectives of the industry’s development. Purpose of the study: to develop an approach to the formation of a digital electronic passport of a sports facility, to determine its structural elements in order to improve the automated integration of sports infrastructure databases in the industry ecosystem, capable of supporting the processes of planning, monitoring, evaluation of decisions made and measures taken within the framework of the Strategy for the Development of Physical Culture and sports. The theoretical basis of the research is the theory of digital and functional transformation of the social sphere, the paradigm of neoclassical management in the development of sports infrastructure, the genesis of the newest organizational and economic form of the business ecosystem, built on the priorities of state policy. The methodological basis of the study is a synthesis of scientific methods based on a systematic approach: process, classification, client-centered design, the concept of information support for decision making, structural-logical, ana-lytical assessments and criterion analysis. The regulatory basis of the study is made up of federal laws and by-laws regulating the activities of sports infrastructure facilities. In the process of research, an approach to the classification of sports infrastructure objects was proposed, classification criteria were structured, and a model of a new digital tool in the field of sports infrastructure management was developed – a digital passport of a sports facility. The results obtained are expected to be used in further research to develop methodological foundations for the digital transformation of management of the development of sports infra-structure in the Russian Federation.
ASSESSMENT OF ENVIRONMENTAL SAFETY AND ENERGY EFFICIENCY OF VEHICLES SERVING THE ROUTES OF THE URBAN GROUND TRANSPORT COMPLEX
Authors:   Orenburg State University, Orenburg, Russia, Dryuchin D. A. , Yakunin N. N. ,   Orenburg State University, Orenburg, Russia, Yakunina N. V. ,   Orenburg State University, Orenburg, Russia
Published: May 2024

The urban passenger transport complex is the most important part of the infrastructure of modern cities and provides a number of key functions. The condition for the effective operation of the transport complex is the balanced development of the subsystems included in its structure, which in turn necessitates the formation of a methodological framework that determines the conditions for such development. Based on the indicated provisions, the purpose of the study is formulated, which is to increase the efficiency of the operation of vehicles serving the routes of the urban ground passenger transport complex, based on the results of an assessment of their environmental safety and energy efficiency. To achieve this goal, it is necessary to solve a number of tasks: – study and analysis of the content of research papers, regulatory and technical documents in the field of environmental safety assessment of energy efficiency of vehicles; – development of a methodology for assessing and comparative analysis of environmental safety and energy efficiency, vehicles serving urban public transport routes; – assessment of environmental safety of various categories of vehicles serving the routes of the urban ground passenger transport complex; – generalization and analysis of the results obtained, formulation of conclusions and practical recommendations. During the study, an approach was used that assumes: modeling of energy consumption parameters of vehicles implementing various technologies of fuel and energy supply and a comparative assessment of indicators determining their energy efficiency and environmental safety in traffic conditions on urban passenger routes. Based on the implemented approach, the methods of system and statistical analysis of the initial information, mathematical modeling and methods of multi-criteria evaluation of the results are used in the work. The main result of the study is the numerical values of the indicators of energy efficiency and environmental safety of vehicles implementing various technologies of fuel and energy supply in the conditions of urban ground passenger transport complex, which is the scientific novelty of the study. The use of the obtained values in assessing the efficiency of passenger transportation by vehicles of various categories allows for the formation of a fleet of vehicles based on the results of a multi-criteria analysis. One of the directions of further research involving the use of the results obtained is the development of a comprehensive methodology for determining the optimal structure and coordinated formation of subsystems that make up the urban ground passenger transport complex.
THE PLACE OF SYMBOLIC CAPITAL IN A METAMODERN SOCIETY: VALUES AND HABITUS MATRICES
Authors:   Aspect LLC, Samara, Russia, Demidova M. V.
Published: May 2024

In metamodernity, as a new stage in the mental development of society, the priority is the sphere of meanings and sociocultural values that arise in the new reality. This circumstance problematizes issues of social interaction regarding the mechanisms and processes of value changes, in which symbolic capital occupies the main place. The purpose of the work is to analyze the value transformations of metamodern society and determine the place of symbolic capital occupied in it. The study was conducted in a synergetic paradigm; its methodological basis was made up of socio-philosophical, structural-functional and socio-synergistic approaches. As a result, the reason for the transition of the postmodern to metamodern type of thinking was explained for the first time; it is a new form of social interaction, which is virtual social networks, which resulted in the emergence of virtual habitus matrices. The author’s definition of the concept of «habitus matrices» is given - this is a mesostructure of interconnected habituses that, with the help of informal norms, regulate the everyday life of people. Their functioning through symbolic capital as a credit of trust is explained. The origin of habitus matrices is shown, mediated by the exclusion of delegates from the chain of interaction between institution and habitus. Instead of delegates, such intermediaries are now often virtual social networks or other types of social communications. The risks of transformation of basic values are identified, among them the main one is the emerging crisis of legitimation, which can reduce the effectiveness of institutional regulation and lead to the growth of marginal zones of society. The author’s solution to the problem of the riskiness of value transformations of society is proposed, which consists in the idea of improving the methods of institutional regulation of virtual habitus matrices. It is concluded that, firstly, in a metamodern society, symbolic capital performs the function of selecting values that are most conducive to social interaction and stability and, secondly, that metamodern values direct individuals to socialization and the development of social relations. The results of the study can be applied in the field of social management, in socio-philosophical science, social theory and practice.
THE PROBLEM OF ALIENATION IN THE DIGITAL AGE IN THE CONTEXT OF D. V. PIVOVAROV’S CONCEPT OF SYNTHETIC PARADIGM
Authors:   Ural Federal University named after the First President of Russia B. N. Yeltsin, Yekaterinburg, Russia, Kudriavtseva V. I. , Lebed E. S. ,   Surgut State University, Surgut, Russia; Ural Federal University named after the First President of Russia B. N. Yeltsin, Yekaterinburg, Russia, Tsiplakova Yu. V. ,   Ural Federal University named after the First President of Russia B. N. Yeltsin, Yekaterinburg, Russia; Ural State Law University named after V. F. Yakovlev, Yekaterinburg, Russia
Published: May 2024

Social networks, messengers, online platforms and artificial intelligence have become an integral part of our daily lives. Communication now takes place in hyperreality, through digital mediators, which actualizes the discourse of alienation in modern society. The article analyzes the phenomenon of alienation in the digital age within the framework of the philosophical concept of Daniil Valentinovich Pivovarov. His works on religious ontology and scientific articles on the topic of alienation were chosen as the basis of Professor Pivovarov’s philosophical optics. The main aspects of the ontology of religion developed by D. V. Pivovarov, his ideas about spirituality, consciousness, and the meaning of life allow us to focus on the problem of alienation in the discourse of digitalization. Thus, the study of the phenomenon of alienation through the prism of Pivovarov’s synthetic paradigm became the goal of the research. Alienation in modern society is dynamically developing within the framework of digital communication. The authors consider the current transformations of the information and socio-cultural landscape, their impact on human relations, modes of communication, and self-identification processes. «Digital obesity», imposed standards of successful life, aesthetic and ethical guidelines broadcast through modern media, divergence between offline and online communicative status of a person, as well as trends in the application of artificial intelligence in online communication exacerbate the problem of alienation, as the subject of communication becomes the digital reality itself. The formation of alienation is also influenced by precarization as a new type of employment relationship in the digital society. Lack of stable work and social guarantees, remote forms of employment often lead people to frustration and pessimistic perception of reality. D. V. Pivovarov’s approach to alienation provides valuable tools for analyzing this problem. In his philosophical system, alienation is correlated with the loss of human connection with spirituality in ontic or ontological dimension. The study of alienation in the modern digital society through the prism of D. V. Pivovarov’s philosophy will allow us to understand this problem. V. Pivovarov will make it possible to comprehend the modus operandi of alienation and find ways to overcome it.
A relevância da odontologia do trabalho e estomatologia em saúde dos trabalhadores rurais
Authors: Lins Max Heitor de Brito , Lima Thatyelle Gomes Assis , Melo Júnior Evanio dos Santos de , Dantas Matheus Vasconcelos , Santos Thakeu Ribeiro , Cavalcanti Tayguara Cerqueira
Published: May 2024

Objetivo: Conhecer na odontologia, especialmente na estomatologia, abordagens na literatura científica sobre o correto diagnóstico de doenças da cavidade oral, obtendo uma anamnese mais lapidada. Revisão bibliográfica: Paralelamente, o dentista do trabalho tem necessidade de um aprimoramento profissional, destacando sua atuação na odontologia do trabalho (OT), em especial a rural, ressaltando a importância da estomatologia e diagnosticando precocemente lesões em cavidade oral. Diagnóstico, acompanhamento, solicitação de exames laboratoriais são de responsabilidade do cirurgião-dentista (CD), com o objetivo de melhora na qualidade de vida de trabalhadores rurais, aumento da produtividade, atuação do profissional da OT, objetivando um maior lucro empresarial. Considerações finais: Em relação a OT do rural, é necessário acompanhamentos médicos e odontológicos, tendo consciência que a função do CD é preventiva, sendo necessárias frequentes solicitações de exame tendo em mente a associações feitas acerca dos atores sociais em relação a práticas corporais (que atingem o meio oral), advindas da realidade que o indivíduo está inserido.
Program package for two-dimensional modeling offluidodynamic processes in hydrate-containing environment of sedimentary basins
Authors: Бакир А.Э.
Published: May 2024

В настоящее время исследование газогидратных месторождений является весьма актуальным. Изучение содержащих газогидраты осадочных бассейнов затруднено наличием в них сложной геометрии регионов (пропластков, сдвиговых и низкопроницаемых зон и т.д.). Площадные и профильные расчеты обладают пространственной стратиграфической неструктурированностью областей, их произвольным расположением и переменной эффективной толщиной пластов. В данной работе рассматривается задача двумерной фильтрации в зоне трехфазного гидратного равновесия (газ, гидрат, вода) с учетом возможной слабой проницаемости пород. Для решения этой задачи применяется оригинальная фильтрационная модель с неклассической формой закона движения. На основе метода опорных операторов разработаны эффективные вычислительные алгоритмы, выделяющие гиперболическую (для переноса водо- и гидратонаыщенностей) и пьезопроводно-диссипативную части задачи. Выполнена их программная реализация на сетках нерегулярной структуры, позволяющих моделировать процессы диссоциации газовых гидратов в осадочных бассейнах сложного геометрического и литологического строения. Проведены численные расчеты для модельной области с параметрами, соответствующими реальному осадочному бассейну в Южно-Китайском море.

Currently, the investigation of gas hydrate deposits is very relevant. The study of sedimentary basins containing gas hydrates is complicated by the presence of complex geometric regions in them (interlayers, shear and low-permeability zones, etc.). Areal and profile calculations have spatial stratigraphic unstructured areas, their arbitrary location and variable effective thickness of layers. This work focuses on the study of the problem of two-dimensional filtration in a zone of three-phase hydrate equilibrium (gas, hydrate, water), taking into account the possible low permeability of rocks. To solve this problem, an original filtration model with a non-classical form of the law of motion is used. Based on the support operator method, the effective computational algorithms that distinguish the hyperbolic (for the transfer of water and hydrate saturation) and piezoconductive-dissipative parts of the problem have been developed. Their program implementation on grids of irregular structure, which make it possible to model the processes of dissociation of gas hydrates in sedimentary basins of complex geometric and lithological structure were realized. Numerical calculations for a model domain with parameters corresponding to a real sedimentary basin in the South China Sea were realized.
Antibacterial and antileishmanial activity of 1,4-dihydropyridine derivatives
Authors: Oliveira Thaís , Silva Jackson , Silva Nagela , Félix Paulo , Oliveira Andreia , Martins Carlos , Magalhães Lizandra , Crotti Antônio
Published: May 2024

We have synthesized twenty-three 1,4-dihydropyridine derivatives (1,4-DHPs) by using a microwave-assisted one-pot multicomponent Hantzsch reaction and evaluated their antibacterial activity against a representative panel of cariogenic bacteria and their in vitro antileishmanial activity against Leishmania (L.) amazonensis promastigotes. Thirteen compounds were moderately active against Streptococcus sanguinis, Streptococcus mitis, and Lactobacillus paracasei. Compound 22 (diethyl 4-(3-methoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate) displayed moderate antibacterial activity against S. mitis and S. sanguinis, with a Minimum Inhibitory Concentration (MIC) of 500 µg/mL); compounds 8 (diethyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate ) and 10 (diethyl 4-(3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate) were moderately active against S. sanguinis (MIC = 500 µg/mL) and very active against L. amazonensis promastigotes (IC50 = 43.08 and 34.28 µM, respectively). Among the eight 1,4-DHPs that were active (IC50 < 50 µM) against L. amazonensis promastigotes, compound 13 (diethyl 4-(3,4,5-trimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate) gave the lowest IC50 (24.62 µM). On the basis of our results, asymmetric 1,4-DHPs derived from dimedone exhibit antileishmanial potential.
Oxidative amination of unactivated alkenes via nitrogen atom insertion into carbon-carbon double bonds
Authors: Brägger Yannick , Paschke Ann-Sophie , Nasiri Nima , Botlik Bence , Felician Francesco , Morandi Bill
Published: May 2024

The synthesis of nitrogen-containing molecules through C–N bond formation is critical for the discovery and preparation of medicines, agrochemicals and materials. Traditional synthetic methods using alkenes as ubiquitous substrates leverage the reactivity of the C(sp2)–C(sp2) π bond for C–N bond formation. In contrast, methods that can form C–N bonds through complete cleavage of the double bond are scarce, despite the considerable synthetic potential of such a strategy. Here, we report the direct insertion of a nitrogen atom into unactivated carbon-carbon double bonds to access aza-allenium intermediates which can be converted either into nitriles or amidine products, depending on the initial alkene substitution pattern. This operationally simple and highly functional group tolerant reaction works on a wide range of unactivated alkenes. Our mechanistic proposal is supported by chemical trapping experiments, which concomitantly demonstrate the utility of our method to access valuable N-heterocycles. Overall, this study demonstrates the possibility to access reactive nitrogen-containing intermediates (i.e. aza-alleniums), which have ample potential for downstream diversification, from unactivated alkenes, opening new avenues for the discovery and preparation of important products.
A Tree-Transformer based VAE with fragment tokenization for large chemical models
Authors: Inukai Tensei , Yamato Aoi , Akiyama Manato , Sakakibara Yasubumi
Published: May 2024

Chemical language model (CLM), a molecular generation model, leverages large language models by utilizing SMILES, a string representation of compounds. Chemical variational auto-encoder (VAE), which explicitly constructs a latent space, demonstrates their strength in molecular optimization and generation on a continuous space. We propose the Fragment Tree-Transformer based VAE (FRATTVAE) for the task of molecular optimization and generation, which treats molecules as a tree structure with fragments as nodes. Representing compounds as fragment trees allows for the use of fragments as tokens, which are not manageable with SMILES representations, and facilitates the handling of molecules of large size that include salts and solvents. By utilizing a tree positional encoding method for tree structures and applying the Transformer to these encoded structures, we effectively extract the dependencies among fragments through self-attention mechanism, achieving the accuracy of molecule generation and computational speed that surpasses existing methods. To demonstrate the performance of FRATTVAE, we conducted distribution learning and molecular optimization, fundamental tasks of molecular generation. Distribution learning showed that, across a wide range of benchmark datasets from small molecules to natural compounds with differing required properties, the reconstruction accuracy and generation evaluation metrics of FRATTVAE were superior to those of the state-of-the-arts methods. In molecular optimization tasks, FRATTVAE generated high-quality, stable molecules with desired properties that do not trigger structural alerts.
Formate-Mediated Aryl Halide Reductive Cross-Coupling Catalyzed by Iodide-Bridged Palladium(I) Dimers: Experi-mental and Computational Studies
Authors: Cho Yoon , Chang Yu-Hsiang , Strong Zachary , Quirion Kevin , Dubey Zachary , Nguyen Nam , Lee Seoyoung , White Nicholas , Liu Peng , Krische Michael
Published: May 2024

The first efficient reductive cross-couplings of aryl halides mediated by an abundant feedstock, sodium formate, are de-scribed. These processes, which exploit air-stable Pd(I) iodide dimers, are especially effective for challenging 2-pyridyl systems due to intervention of chelated intermediates. Furthermore, orthogonality with respect to Suzuki and Buchwald-Hartwig coupling processes is displayed, as pinacol boronates and anilines are tolerated. Although palladium-catalyzed transfer hydrogenolyses of aryl halides mediated by formate are longstanding, it is not a major competing pathway under the present conditions. Experimental and computational studies corroborate a novel catalytic cycle for cross-coupling where the Pd(I) precatalyst, [Pd(I)(PtBu3)]2, is converted to the active dianionic catalyst, [Pd2I4][NBu4]2, from which aryl halide oxi-dative addition is more facile. Rapid, reversible Pd-to-Pd transmetalation delivers iodide-bridged diarylpalladium dimers. The hetero-diarylpalladium dimers are more stable than the homodimers and have lower barriers to reductive elimination, resulting in high cross-selectivity.
Emergence of Band Inversion in the Nanodomain and Relaxation Effects on the Surface States of the Bi2Se3 Topological Insulator Family
Authors: Weng Guorong , Alexandrova Anastassia N.
Published: May 2024

Topological insulators (TIs) hold compelling promise for diverse applications in advanced nanodevices and catalysis, owing to their protected edge and surface states. Under operational conditions, TI materials are typically fabricated into (ultra-)thin films with highly crystalline nanodomains. The exposed facets exhibit distinct surface properties that vary with respect to the size of the nanocrystals. Herein, we investigate the finite-size effects on the topological phase transition within the prototypical Bi2Se3 family of TIs via first-principles calculations. Thin films exposing the three lowest-energy surfaces are simulated by semi-infinite slabs with tunable thicknesses. We propose that the finite-size effects originate from electron confinement in the cutoff direction. The increase in film thickness then counteracts these confinement effects, resulting in a monotonically decreasing band gap evaluated at the spin−orbit decoupled level. The bulk domains of various thin films are found to be inherently related to one another through the band inversion. This allows for the prediction of the required thickness for attaining non-trivial band topology in the bulk domain of TI nanocrystals. A systematic scheme is proposed to determine the required size for the topological phase transition on various facets of TI nanocrystals. Our findings provide a unique understanding of the finite-size effects on various surfaces of TI thin films. In addition, the actual manifestation of topological surface states on the side surfaces is affected significantly by the co-existing dangling bonds produced by surface cuts. Therefore, surface relaxation plays a crucial role in disentangling the trivial and non-trivial surface states.
Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT
Authors: Park Woojin , Lashkaripour Alireza , Komarov Konstantin , Lee Seunghoon , Huix-Rotllant Miquel , Choi Cheol Ho
Published: May 2024

Optimizing exchange-correlation (XC) functionals for both core/valence ionization potentials (cIPs/vIPs) and valence excitation energies (VEEs) at the same time in the framework of MRSF-TDDFT is self-contradictory. To overcome the challenge, within the previous "adaptive exact exchange" or double-tuning strategy on Coulomb attenuating XC functionals (CAM), a new XC functional specifically for cIPs and vIPs was first developed by enhancing exact exchange to both short- and long-range regions. The resulting DTCAM-XI functional achieved remarkably high accuracy in their predictions with errors of less than half eV. An additional concept of "valence attenuation", where the amount of exact exchange for the frontier orbital regions is selectively suppressed, was introduced to consistently predict both VEEs and IPs at the same time. The second functional, DTCAM-XIV exhibits consistent overall prediction accuracy ∼ 0.64 eV. By preferentially optimizing VEEs within the same "valence attenuation" concept, a third functional of DTCAM-VAEE was obtained, which exhibits improved performance as compared to previous DTCAM-VEE and DTCAM-AEE in the prediction of VEE, making it an attractive alternative to BH&HLYP. As the combination of "adaptive exchange" and "valence attenuation" is operative, it would be exciting to explore its potential with a more tunable framework in the future.
Synthetic Access to L-Guluronic Acid via Fluorine-Directed C-5 Epimerization
Authors: See Nicholas W. , Wimmer Norbert , Zhang Guoqing , Krenske Elizabeth H. , Ferro Vito
Published: May 2024

L-Guluronic acid is integral to the structures of alginates and to the pathogenesis of Pseudomonas aeruginosa. The exploitation of this hexose in both existing and new contexts is, however, limited by its prohibitively high commercial cost. We report on a short and efficient synthetic route to an L-GulA building block from a simple D-mannose thioglycoside. In this synthesis, the fluorine-directing effect is exploited to achieve a stereoselective C-5 epimerization. DFT calculations illuminate the substituent effects which operate to confer this selectivity.
MICROSTRUCTURE EVOLUTION OF TIN COATINGS PREPARED BY DUAL-PULSE POWER MAGNETRON SPUTTERING
Authors: Yang Chao , Hao Juan , Wang Baichuan , Ding Yuhang , Zhang Jing , Oluwoleb O.O. , Dong Dan
Published: May 2024

The type of power source and the deposition parameters directly determine the growth structure of the coating during the magnetron sputtering, resulting in the difference of the mechanical properties of the coating. High power impulse magnetron sputtering (HIPIMS) generates high-density plasma by high power pulsed power source, which leads to the coating with dense structure and excellent mechanical properties. However, the low deposition rate of HIPIMS reduces the coating preparation efficiency and affects its industrial application. Therefore, dual-pulse power magnetron sputtering technology has been developed to improve the deposition rate and quality of coatings. In this study, TiN coatings were prepared using DPPMS at different deposition times. The microstructure, deposition rate, residual stress and adhesion of TiN coatings were analyzed. The results showed that when only one target was used for deposition, the deposition rate of TiN coatings increased first and then decreased during the coating growth. When the deposition time was 80 min, the deposition rate reached the maximum value of 52 nm/min. After the deposition time of 80 min, the residual stress in the TiN coatings changed from compressive stress to tensile stress, resulting in a significant decrease in the deposition rate of TiN coatings. The microstructure of TiN coatings gradually changed from fibrous structure to dense columnar structure with the prolongation of deposition time. In addition, when the deposition time was 80 min, the TiN coating had low residual compressive stress (-0.2 GPa), high hardness (27.5 GPa) and elastic modulus (340 GPa), and excellent adhesion between the coating and the substrate.
EFFECT OF LOW TEMPERATURE AND LOW SPEED DIFFERENTIAL TEMPERATURE EXTRUSION ON THE PERFORMANCE OF MG-6AL-1ZN-0.15MN ALLOY
Authors: Meng Zibo , ihombing R.P. S , Qiu Xin , Yang Qiang , Meng Fanzhi , Ma He
Published: May 2024

Magnesium alloys with the hexagonal close-packed crystal structure have the low formability and weaker mechanical properties, contracted with Ti and Al alloys, which also limits the application in aerospace, aviation and automobile fields. Therefore, it is a big deal to invest the effect of low temperature and low speed differential temperature extrusion (DTE) on the microstructure and mechanical properties of mg-6al-1zn-0.15 MN (AZ61) alloy. In this work ,The AZ61 alloy was prepared by differential temperature extrusion （the ingoting temperature is 450 °C, the mould temperature is 90 °C, the extrusion ratio is 7:1）with finer recrystallized grains (DRX) ,obvious < 01-10 > texture, non-recrystallized grains with high density of dislocations. At last, this work indicates that AZ61 alloy used DTE technology to equip with bimodal grain structure, the grains in the non-recrystallization region provide high-density dislocations, and the grains in the recrystallization region provide grain boundary strengthening. Which is the origin of the mechanical properties improved greatly.
OPTIMIZATION DESIGN OF AUTOMATIC REVERSING CONTROL METHOD FOR AUXILIARY MATERIALS OF TOBACCO STORAGE CABINET EQUIPMENT
Authors: Kocheril Rajesh , Han Shaolong , Liu Lei , Yan Feng , Wang Zhihui , Zhang Jianlin
Published: May 2024

In order to solve the problems that the paving car and the paving belt do not automatically reverse and the distribution car does not move when the tobacco leaf storage cabinet is fed, the storage cabinet feeding system is optimized and improved. firstly, the hardware of the storage tank feeding system is improved, the detection switch of deceleration bit and limit bit is added in the hardware, the speed reduction and limit detection switch are added in the hardware to adjust the speed and limit position of the paving car; Secondly, the program control of the storage cabinet feeding system is improved. Combined with the improved hardware detection switch, the feeding pre-self-inspection mode, time control mode and production control logic are optimized and designed. The feeding processes of tobacco leaf storage cabinet and tobacco cut storage cabinet in Shijiazhuang Cigarette Factory were tested, the results show that in the improved storage cabinet feeding system, the feeding failure rate is reduced by 83.7% because the proximity switch is not triggered, the number of times of the feeder car rushing out is reduced by 84.6% because the proximity switch is not triggered, and the storage cabinet is damaged for 0 times because the feeder car rushing out of the proximity switch. The technology can effectively solve the problems of paving car and the paving belt reversing and distribution car inching, reduce the failure of storage cabinet feeding system, and effectively improve production efficiency.
Visualization and Classification of Human Movements Based on Skeletal Structure: A Neural Network Approach to Sport Exercise Analysis and Comparison of Methodologies
Authors: Kuzevanov V.O. , Tikhomirova D. V.
Published: May 2024

The authors of the paper review and compare different existing approaches to Human Action Recognition (HAR), analyze the advantages and disadvantages of platforms for extracting human skeletal structure from video stream, and evaluate the importance of visual representation in the motion analysis process. This paper presents an example implementation of one of the approaches to HAR based on the use of interpretability and visual expressiveness inherent in skeletal structures. In this work, an ad hoc network with Long Short-Term Memory (LSTM) for human activity classification is designed and implemented, which has been trained and tested in the domain of sports exercises. LSTM incorporation of memory cells and gating mechanisms not only mitigates the vanishing gradient problem but also enables LSTMs to selectively retain and utilize relevant information over extended sequences, making them highly effective in tasks with complex temporal dependencies. The problem with a fading gradient is quite common in deep neural networks and is that if the error is back propagated during the training of the network, the gradient can decrease strongly as it travels through the layers of the network to the initial layers. This can lead to the fact that the weights in the initial layers are practically not updated, which makes training of these layers impossible or slows down its process. The resulting solution can be used to create a real-time virtual fitness assistant. The resulting solution can be used to create a real-time virtual fitness assistant. In addition, this approach will make it possible to create interactive training applications with visualization of human skeletal structure, motion analysis and monitoring systems in the field of medicine and rehabilitation, as well as for the development of security systems with access control based on the analysis of visual data on the movement of human body parts.
Application of Modern Object Tracking Technologies to the Task of Aortography Key Point Detection in Transcatheter Aortic Valve Implantation
Authors: Laptev V.V. , Kochergin N.A.
Published: May 2024

Object detection, as one of the most fundamental and challenging problems in computer vision, has attracted much attention in recent years. Over the past two decades, we have witnessed the rapid technological evolution of object detection and its profound impact on the whole field of computer vision. In this paper, aortography key point detection approaches for transcatheter aortic valve implantation based on machine learning tools are discussed. The paper provides a description and analytical comparison of such popular methods as "object detection", "pose estimation". As a result of this study, a visual assessment system is proposed to facilitate the performance of the intervention procedure. The final accuracy of the proposed system reaches 79.3% with an analysis speed of 12 ms per image.
An Examination of Negative Correlations Using Pearson Correlation Analysis to Optimize the Diversification of Cryptocurrency Portfolios
Authors: Widodo Edi Widodo, , Rahmawati Eka Putri , Bilqist Chay Shona
Published: May 2024

The purpose of this study is to employ the Pearson correlation approach in order to assess the association between different types of cryptocurrencies. The dataset included in this research comprises daily peak price information for 10 distinct categories of cryptocurrencies with the biggest market capitalizations from October 1, 2017 to December 31, 2022. Assessing and computing the correlation between cryptocurrency pairs with the Pearson correlation coefficient is the objective. The information utilized in this study was acquired from the website www.coinmarketcap.com. Pairs of stablecoins and crypto coin assets have the largest negative correlation, according to the findings of this study, in contrast to pairs of crypto currency assets. The pair ETH-BNB has the strongest positive correlation with a value of 0.948, while the pair LTC-USDT has the most negative correlation at -0.347. In order to replicate the impact of the negative correlation on trading activities, an exchange simulation was performed between the LTC and USDT pairings. Based on the outcomes of the simulation, the asset rise resulting from the exchange of the LTC and USDT pair from January 1, 2022 to December 31, 2022 was 12.09 percent. During the same time period, the asset's value would have declined by -48.69 percent if LTC was held. Conversely, an expansion of the time period from October 1, 2017 to December 31, 2022 yields an asset gain of 251,047.85 percent as a consequence of the exchange between LTC and USDT. Those individuals interested in reducing risk and diversifying their portfolios with cryptocurrency investments may find this information highly beneficial. The results of this research offer significant contributions to the current body of literature on bitcoin investment and offer investors valuable information