bluuebunny/crossref_metadata_2025 huggingface dataset:
O acesso à justiça como direito fundamental no município de Mafra/SC
Authors: Bueno Michele Aparecida dos Santos , Bueno Mariza Schuster
Published: July 2024

O presente artigo científico aborda o direito ao acesso à justiça como direito fundamental para pessoas economicamente hipossuficientes no Brasil, portanto, é necessário explanar esse direito como garantia constitucional, através da assistência judiciária gratuita seu desenvolvimento, e os órgãos responsáveis às pessoas economicamente hipossuficientes. Para a melhor compreensão do tema, num primeiro momento como base no método dedutivo através da pesquisa bibliográfica na doutrina, e legislação pertinente. No segundo momento, através do método de pesquisa de campo/documental com característica quantitativa nos órgãos responsáveis que oportunizam a população de Mafra/SC o acesso à justiça.
Opportunities And Threats Of Historical Evidence And Data Via Corpus-Based Software: A Case Study On Gerard Malynes
Authors: Appolloni Remo
Published: July 2024

The aim of this paper is to exploit the informative nature of datasets that can be created from corpus-based software to explore specific phenomena in early modern specialized discourse, and to corroborate the adoption of the same software for historical analysis. Particular relevance will be devoted to the special nature of historical evidence, which has caused critical issues in the reliability of the data collected for the purpose of historical investigation of English. Spelling variation, in this sense, is one of the most crucial problems of Early Modern English, and this has often affected the reliability of data to be collected via software, especially when statistical findings are involved. The normalisation of historical texts has contributed enormously to make texts better readable for historical corpus analysis; and, consequently, to improve the accuracy and manipulation of data. Moreover, several tools used in corpus linguistics have benefited from the normalisation of spelling variants in the same terms, e.g. part-of-speech taggers for historical variety. This case study will attempt to explore the data retrievable from corpus-based software like VARD, #LancsBox and CQPweb, and to use them to corroborate a preliminary analysis of early modern economics discourse in two treatises written by Gerard Malynes in 1601 and 1623.
Pembelajaran Berbasis Proyek menggunakan Aplikasi Open Source Odoo pada Mata Kuliah Enterprise Resources Planning
Authors: Himawan Cindy
Published: July 2024

Sistem ERP dibutuhkan oleh perusahaan untuk mengelola dan mengintegrasikan data transaksi sehingga perusahaan dapat membuat perencanaan yang baik dalam penggunaan sumber daya dan membuat keputusan bisnis yang tepat. Hal ini sejalan dengan visi Indonesia yang saat ini sedang mengupayakan Revolusi Industri 4.0 dan mendorong industri untuk memanfaatkan teknologi informasi untuk mendukung proses bisnis. Oleh karena itu, mahasiswa seharusnya tidak hanya memahami tentang konsep ERP, tetapi juga memahami tahap implementasi ERP sebagaimana dinyatakan sebagai salah satu kompetensi utama ERP yang ditetapkan oleh Kementerian Ketenagakerjaan Indonesia dalam Skema Kompetensi Kerja Nasional Indonesia. Penelitian ini bertujuan mendefinisikan capaian pembelajaran baru, profil lulusan, metode pembelajaran serta jadwal dan jenis evaluasi, berdasarkan kompetensi SKKNI dan penguasaan TIK. Dalam kurikulum baru, mahasiswa tidak hanya belajar tentang konsep ERP melalui kuliah, tetapi mereka akan terlibat dalam pembelajaran berbasis proyek untuk melakukan analisis kebutuhan studi kasus perusahaan untuk mengimplementasikan sistem ERP mengacu pada kebutuhan. Untuk mendukung proyek ini, mahasiswa dapat menggunakan ERP open-source bernama Odoo yang sudah terbukti cocok digunakan dalam dunia pendidikan. Kurikulum tersebut telah berhasil diterapkan di 4 (empat) kelas. Survei yang melibatkan 110 mahasiswa menunjukkan bahwa mahasiswa merasa lebih tertarik pada ERP dan mendapatkan lebih banyak pengetahuan tentang ERP. Sebagian besar siswa juga lulus dengan nilai A, hal ini menunjukkan bahwa pembelajaran berbasis proyek dengan menggunakan Odoo layak dilakukan pada mata kuliah ERP untuk universitas, khususnya untuk mahasiswa Teknik Industri.
IZBOR TERETNOG VOZILA METODOM REDNOG PRIORITETA
Authors: Arsić Mladen , Pitka Pavle
Published: July 2024

U ovom radu je formiran model za izbor novog teretnog vozila – tegljača. Model se zanisva na OPA metodi višekriterijumskog odlučivanja. OPA metoda je izabrana zbog jednostavnosti korišćenja i lakše primene u praksi.
IDEJNI PROJEKAT HAEMUS MONS – PLANINSKA ARHITEKTURA INTEGRISANA SA TOPOGRAFIJOM
Authors: Sarić Ana
Published: July 2024

Projekat se bavi istraživanjem klimat­skih i topografskih uticaja na oblikovanje arhitekture u planinskim predjelima. Hibridni objekat planinarskog doma i ergele, formiran je integracijom arhitekture u topografiju sa ciljem očuvanja prirodnog konteksta i uspostavljanja mikroklime unutar projektovane strukture. Glavni cilj projekta je objezbjeđenje adekvatnih uslova za boravak i stanovanje u planinskim predjelima.
REVITALIZACIJA DVORCA BEZEREDI-DUNĐERSKI U ČELAREVU U DVORAC 21. VEKA
Authors: Milošević Milica
Published: July 2024

Projekat se bavi revitalizacijom dvorca Dunđerski u Čelarevu, dizanjem svesti o značaju kultur­nog nasleđa i doprinošenje očuvanju ovakvih objekata. Objekat dvorca se zadržava u svom prvobitnom obliku, uz restauraciju, dok se pored njega formira novi iste volu­metrije, ali u modernom duhu. Cilj projekta je vraćanje u život starih i značajnih objekata, ali i povezivanje istih sa modernim vremenom i potrebama koje ono nosi. U skladu sa novim potrebama koje današnje društvo ima, formiraju se novi sadržaji, prilagođeni različitim kategorijama korisnika.
Evaluating awareness and understanding of cardiovascular disease risks among type 2 diabetic patients in healthcare centers in Jeddah, Saudi Arabia
Authors: Alharbi Renad , Alqahtani Rose , Yamani Dina , Mandourah Mofeedah , Shabaan Joman , Aljadani Waad , Alnafie Taif , Tash Rawan , Alofi Ebtisam
Published: July 2024

Background: Cardiovascular disease (CVD) is one of the most common complications of diabetes and is the leading cause of death and disability in many diabetic patients. The present study aimed at evaluating awareness and understanding of CVD risks among Type 2 diabetic patients in healthcare centers in Jeddah, Saudi Arabia.
Methods: A cross-sectional study was conducted on 701 type 2 diabetes mellitus (T2DM) patients. Data collected included age, nationality, gender, marital status, education, smoking status, co-morbidities, occupation, and income of participants. The heart disease facts questionnaire (HDFQ) was used to assess patients' understanding of the risks of heart diseases.
Results: Among the participants, 52.6% were female, 23.8% were aged 18-29 years, and 91.2% were Saudi nationals. Additionally, 53.5% had a bachelor's degree. The mean knowledge score on the HDFQ was 16.99 ± 4.66, with the highest mean score for smoking as a risk factor. Male patients with diabetes mellitus (DM) had a higher mean score indicating a greater understanding of heart and vascular disease risks compared to female patients. Overall, 57.1% of the participants had adequate knowledge. Adequate knowledge was significantly higher among older participants, Saudi nationals, married participants, and those with a bachelor's degree. A significant positive correlation was found between age and HDFQ scores.
Conclusion: Despite more than half of the participants having adequate knowledge of the disease's risk factors, there is a need to raise awareness among Saudi Arabian patients with DM regarding all the risk factors for CVD.
Pelatihan Penulisan Karya Tulis Ilmiah “Aku Menulis Maka Aku Ada” Bersama PMII Rayon Sospol Kabupaten Sumenep
Authors: Yuliastina Roos , Aiysah Siti Nor , Shafira Shoumi , Dewi Purnama Violita , Elkafi Sofia Nadia , Ulfa Lutfia
Published: July 2024

Menulis Karya Tulis Ilmiah bagi mahasiswa dianggap sebagai aktifitas yang sulit dan membosankan. Nyatanya penulisan karya tulis ilmiah menjadi salah satu elemen penting bagi mahasiswa dalam proses pembelajaran di kampus. Penulisan karya tulis ilmiah dianggap sebagai momok karena di dalam penulisan karya ilmiah tidak lepas dari elemen – elemen penting yang harus di perhatikan dan dimuat dalam setiap karya tulis yang mereka buat. Tujuan dari kegiatan pengabdian ini diantaranya; (1) meningkatkan wawasan pengetahuan bagi mahasiswa yang tergabung dalam PMII Rayon Sospol Kabupaten Sumenep tentang pentingnya menulis karya tulis ilmiah; (2) meningkatkan wawasan kemampuan bagi mahasiswa tentang penyusunan dan tatacara menulis karya ilmiah; (3) memberikan wawasan pengetahuan bagi mahasiswa tentang penyusunan tinjauan pustaka; (4) meningkatkan pengetahuan bagaimana mendapatkan situs-situs yang bisa digunakan untuk mencari referensi berupa jurnal dan buku online secara gratis; (5) Melakukan kegiatan Review naskah tulisan dari peserta. Ucapan Terimakasih ini dikhsuskan kepada panitia dan seluruh anggota PMII Rayon Sospol Kabupaten
Sumenep yang telah bersedia menjadi mitra dari kegiatan pengabdian. Bersedia terlibat secara pemikiran, tenaga dan biaya dalam mendukung kegiatan pengabdian yang bertemakan
Pelatihan Penulisan Karya Tulis Ilmiah “ Aku Menulis Maka Aku Ada”, yang dapat diselanggarakan dengan lancar.
Kata Kunci: Pelatihan dan Karya Tulis Ilmiah
Adaptive Flying Assistance Controller Design to Suppress Nonlinear Pilot-Induced Oscillations
Authors: Jiao Junkai , Sun Liguo , Tan Wenqian , Liu Xiaoyu , Shang Zibo
Published: July 2024

Nonlinear pilot-induced oscillations (PIOs) pose a threat to the safety of piloted aircraft in flight. This study aimed to address this safety concern. A novel method for designing an assistance controller based on incremental model predictive control is proposed to aid pilots in suppressing categories 2 and 3 PIOs. In the assistance controller design, the characteristics of the full pilot–aircraft system are considered through a predictive model that integrates the dynamics of the pilot, actuator, and aircraft. This ensures that the assistance controller coordinates with both the pilot and aircraft. Additionally, an adaptive logic for the pilot–controller authority assignment is proposed to automatically adjust the role of the assistance controller. This adaptive logic adopts a model predictive technique to determine whether the pilot’s independent control will cause actuator saturation over the receding prediction horizon. By doing so, the assistance controller is restricted to work only when the actuator saturation constraints are activated. The pilot model-based simulations and the human-in-the-loop experiments demonstrated that the proposed assistance controller can effectively assist pilots in dealing with factors causing nonlinear PIOs while maintaining a harmonious cooperative relationship with the pilot.
AN ANNOTATED LIST OF FRUIT FLIES (DIPTERA: DROSOPHILIDAE) OF THE REPUBLIC OF MORDOVIA
Authors: Gornostaev N. G. ,   N.K. Koltzov Institute of Developmental Biology, Russian Academy of Sciences, Vavilov Str. 26, Moscow 119991, Russia, Ruchin A. B. , Esin M. N. ,   Joint Directorate of the Mordovia State Nature Reserve and National Park “Smolny”, Saransk, 430005, Republic of Mordovia, Russia,   Joint Directorate of the Mordovia State Nature Reserve and National Park “Smolny”, Saransk, 430005, Republic of Mordovia, Russia
Published: July 2024

An annotated list of 44 species in 12 genera of the drosophilid flies of the Republic of Mordovia is given. Among them Drosophila picta Ztt. is recorded in Russia for the first time, D. bondarenkoi Sidorenko is found in European Russia for the first time and 8 species are new to the fauna of the Republic of Mordovia. The drosophilid fauna of Mordovia is compared with Voronezhskaya oblast.
Modulando impeachment presidencial na América Latina: o caso da ex-presidente Dilma Rousseff.
Authors: Morais Leonardo Rodrigues de , Pinto Hesaú Rômulo Braga , Leal Leonardo Prates
Published: July 2024

O objetivo deste trabalho é analisar o processo de impeachment da ex-presidente Dilma Rousseff (PT). Para tanto, utilizamos as categorias analíticas de Pérez-Liñán (2007), em que o autor identifica quatro condições para a ocorrência de um processo de impeachment: a) crise econômica; b) escândalo político; c) indignação popular e; d) falta de apoio legislativo. Identificamos as respectivas categorias presentes em seu segundo mandato. O processo de impeachment da ex-presidente Dilma Rousseff (PT) mobilizou uma série de análises acadêmicas em torno de sua legalidade jurídica e legitimidade política, diante do seu caráter emblemático, justificamos a sua escolha orientada por pela perspectiva de um caso típico, de acordo com as abordagens de Gerring (2004), Seawright e Gerring (2008).
A Defensoria Pública da União e os obstáculos da segunda onda do acesso à justiça: testando correlações entre o orçamento público anual e o atendimento nesse órgão entre 2014-2023.
Authors: Oliveira Camila Borges de , Silva Renan Francelino da , Silva Rafael Cândido Rodrigues da , Gomes Neto José Mário Wanderley
Published: July 2024

A variação no valor do orçamento anual aprovado para a Defensoria Pública no Brasil influencia na variação do número de pessoas atendidas por esse órgão? A partir da Pesquisa Nacional da Defensoria Pública (PNDP), a literatura argumenta que, para garantir o acesso igualitário à Justiça, a Defensoria Pública depende do repasse de recursos orçamentários suficientes para o adequado desempenho de suas funções constitucionais. Este artigo analisa, por meio de pesquisa empírica-quantitativa descritiva, o acesso à justiça por meio da Defensoria Pública da União entre os anos de 2014-2023. Conclui-se que os orçamentos das unidades da Defensoria Pública brasileira são profundamente desproporcionais e não guardam o mínimo de igualdade com outras instituições com as quais possui paridade constitucional.
Children’s and youth fire-rescue sport as part of professional culture
Authors: SHALAGINOV V.D. ,   State Fire Academy of EMERCOM of Russia, GERMANOV G.N. , DORNOSTUP I.B. ,   Russian University of Sport «GTSOLIFK»,   State Fire Academy of EMERCOM of Russia
Published: July 2024

The article is devoted to the history of children’s and youth fire-rescue sport development in Russia and its role in forming professional culture of would-be rescuers. The chronological stages of change in sports disciplines and age groups have been identified.
РЕДКИЕ ЛЕСНЫЕ РАСТЕНИЯ ПРИМОРСКОГО КРАЯ
Authors: Коляда А.С. , Репш Н.В. , Туйчиев М.Ю.
Published: July 2024

На территории Приморского края зафиксировано 108 видов редких сосудистых растений, входящих в состав лесных фитоценозов. Они принадлежат 4 отделам, 45 семействам и 81 роду. Наибольшим таксономическим разнообразием отличается отдел Magnoliophyta (87 видов из 63 родов и 31 семейства). Наиболее крупными семействами являются Orchidaceae (21 вид), Rosaceae (7 видов), Fabaceae, Fagaceae (по 5 видов). Среди наиболее крупных родов – Cypripedium (Orchidaceae) – 5 видов, Quercus (Fagaceae), Liparis (Orchidaceae) – по 4 вида, Viola (Violaceae), Paeonia (Paeoniaceae) – по 3 вида. Большая часть редких лесных видов охраняется в заповедниках и заказниках, но целый ряд видов (Acer microsieboldianum, Alangium platanifolium, Lonicera boczkarnikovae и др.) описаны или обнаружены на территории Приморского края в последние годы и также заслуживают внесения в региональную Красную книгу.
ОЦЕНКА ФИТОРЕМЕДИАЦИОННОГО ПОТЕНЦИАЛА TRIFOLIUM MONTANUM L. НА ТЕХНОГЕННО ПОВРЕЖДЕННЫХ ТЕРРИТОРИЯХ
Authors: Бускунова Г.Г. , Ягафарова Г.А. , Янтурин С.И.
Published: July 2024

В данной статье рассматриваются особенности содержания, накопления, распределения тяжелых металлов в растениях Trifolium montanum L. произрастающих в окрестностях г. Сибай Республики Башкортостан. Обсуждаются данные по выявлению фиторемедиационного потенциала Trifolium montanum L. при повышенной концентрации подвижных форм Zn, Cd, Pb в почвах исследуемой территории.
Première mention d’Azeca goodalli (A. Férussac, 1821). (Mollusca ; Gastropoda ; Azecidae) en Corrèze, France
Authors: Naudon David , Noilhac Frédéric , Roy Ellen Le
Published: July 2024

Les inventaires malacologiques réalisés en Limousin ont permis la découverte d’une coquille fraîche d’un jeune individu d’Azeca goodalli (A. Férussac, 1821) dans le nord-est de la Corrèze, département où l’espèce n’était pas encore connue. Cet article décrit cette découverte et la répartition de l’espèce en France.
Leaf polymorphism of beeches from the Jura (France) in the late Pliocene (Piacenzian): contribution to taxonomy in palaeobotany
Authors: CLUZEAU Océane , FLOCHON Zoé , PAJOT Laura , FERRANTE Philippe , HOFFMAN Maxime , DELMAIL David
Published: July 2024

Fossilized beech leaves were extracted from nodules in the Bletterans plateau (Jura, France) dating back to the Late Pliocene (Piacenzian, -2.7 Ma). During this period, seasonality was much less pronounced than it is today. A warm climate allowed the development of deciduous tree vegetation, comprising a mixture of tropical, subtropical, and temperate forests without modern analogues, including the presence of Fagus and Quercus. Various qualitative and quantitative morphological traits were studied, as well as comparisons with leaves from fossil species such as F. menzelii and F. kraeuselii,and leaves from present-day species like F. grandifolia and F. sylvatica. The most discriminative features include the basal angle, the angle between primary vein and secondary veins, the angle between primary vein and tertiary veins, and the density of tertiary veins. Three distinct groups stand out, referred to as morphotypes indicating environmental variations rather than genetic groups. Leaves of F. sylvatica separate into two distinct morphotypes, whereas the American species F. grandifolia, and the European species F. kraeuselii and F. menzelii, form a third morphotype. The Bletterans samples are close to these three morphotypes. These morphological correspondences do not allow associating a species to the jurassian samples, but they support the existence of leaf morphotypes acclimated to fluctuating environmental conditions.
استخدام التطبيقات الذكية وخاصة تطبيق (صحتي) على خدمات الرعاية الصحية في مراكز الرعاية الأولية بمحافظة القريات
Authors: عجينه منال عبدالرحمن
Published: July 2024

استهدف البحث التعرف على أثر استخدام التطبيقات الذكية، وخاصة تطبيق (صحتي) على الرعاية الصحية في مراكز الرعاية الأولية بمحافظة القريات، واستخدم البحث المنهج الوصفي التحليلي، واعتمد على استمارة الاستبيان الإلكتروني كأداة للدراسة، وبلغ عدد أفراد عينة الدراسة 213 من المقيمين بمحافظة القريات، و211 من سكان المناطق الرئيسية، وتوصلت الدراسة إلى مجموعة من النتائج، ومنها أن أكثر الطرق المستخدمة في الحصول على الخدمات المطلوبة للمقيمين داخل المحافظة وخارجها هي استخدام تطبيق (صحتي)، ولكن سكان المحافظة هم الأقل استخدامًا، وأن هناك مستوى معرفة أقل باستخدام التطبيق لدى المقيمين بالمحافظة بدرجة طفيفة جدًا، وكذلك وجود مستوى سهولة في استخدام التطبيق أقل لدى المقيمين داخل المحافظة، ووجود قدرة أقل على استخدام التطبيق لدى المقيمين داخل المحافظة، وأن مستوى الاستفادة من خدمات التطبيق أعلى لدى المقيمين بالمحافظة، وأن سكان المدن الرئيسية هم الأكثر رضا عن خدمات التطبيق، وأن أعلى مشكلة واجهت المقيمين داخل المحافظة وسكان المدن الرئيسية عند استخدام التطبيق هي الحاجة لسرعة إنترنت عالية، وأن أكثر الخدمات المستفاد منها في التطبيق لدى المقيمين داخل المحافظة وسكان المدن الرئيسية هي خدمة حجز المواعيد، وتبين أن هناك فروقًا في سهولة الاستخدام، والقدرة على الاستخدام والرضا عن الخدمات لصالح سكان المدن الرئيسية، في حين لم تكن هناك فروق في مستويات المعرفة، ومدى الاستفادة من الخدمات، وقد قامت الدراسة بتقديم مجموعة من التوصيات، يمكن من خلالها تحقيق أفضل استفادة ممكنة من التطبيق.
Pengelolaan Permukiman Pesisir dan di Atas Air Berkelanjutan di Desa Teluk Sunting, Kabupaten Kepulauan Anambas Provinsi Kepulauan Riau
Authors: Harmini Harmini , Wihadanto Ake , Soesanta Prabawa Eka
Published: July 2024

Coastal settlements are highly vulnerable because they are greatly affected by global climate change. Population growth will further increase the use of unorganized built space in the coastal area of Teluk Sunting Village which in the future could lead to conflict as a result of regulations and policies regarding coastal areas. This research was conducted in the coastal residential area of Teluk Sunting Village, Central Siantan District, Anambas Islands Regency. The research method consists of data collection techniques, sampling techniques, data requirements, data presentation, analysis methods and data analysis techniques. The results obtained are that the administrative area of Teluk Sunting Village contains cultivation and protected areas according to the RTRW Spatial Pattern Plan. The area is 5.29 Ha of mangrove ecosystem area and 34.83 Ha of protected forest area. Area of 19.22 Ha cultivation area. The environmental quality results obtained in RT 1 settlements are low quality settlements, RT 3 is medium quality settlements and RT 2 and RT 4 settlements are high quality settlements. The conclusions obtained from the four approaches taken to identify land use patterns, namely land use patterns, land use and use with land tenure, conformity with the RTRW and conformity with the zoning of Aquatic Tourism Parks, are in accordance with the designation. The involvement of stakeholders in the management of coastal and water areas in Teluk Sunting Village is very appropriate to support and ensure the sustainability of the area in the future.
3D Molecular Pocket-based Generation with Token-only Large Language Model
Authors: Wang Jike , Luo Hao , Qin Rui , Wang Mingyang , Fang Meijing , Zhang Odin , Gou Qiaolin , Su Qun , Shen Chao , You Ziyi , Wan Xiaozhe , Liu Liwei , Hsieh Chang-Yu , Hou Tingjun , Kang Yu
Published: July 2024

Designing innovative molecular structures tailored to specific protein targets represents a fundamental challenge in drug discovery. Most existing approaches based on graph neural networks for generating three-dimensional (3D) molecules within protein pockets often produce molecules with invalid configurations, suboptimal drug-like qualities and limited synthesizability, while also requiring extended generation times. To address these challenges, we present 3DSMILES-GPT, a fully language-model-driven framework for 3D molecular generation. Initially, leveraging the architecture of large language models, we treat both two-dimensional (2D) and 3D molecular representations as linguistic expressions and pre-train the model on an extensive dataset. This approach enables the model to comprehensively understand the 2D and 3D characteristics of large-scale molecules. Subsequently, we fine-tune the model on protein pocket and molecule pair data, followed by reinforcement learning to further optimize the biophysical and chemical properties of the generated molecules. Experimental results demonstrate that, compared to existing methods, 3DSMILES-GPT generates molecules with superior metrics, such as Vina docking score. Notably, it achieves a 33% enhancement in the quantitative estimation of drug-likeness (QED) compared to current models. Additionally, the generation speed is significantly improved, with a threefold increase over the fastest existing methods. This innovative approach highlights the potential of 3DSMILES-GPT to revolutionize the generation of drug-like molecules, offering both improved efficacy and efficiency in drug discovery process.
A domino reaction strategy for facile and modular construction of synthetically challenging functionalized ortho-fluoroanilines
Authors: Grau Benedikt W. , Kohlbauer Sascha , Gu Yungyeong , Hahn Friedrich , Lösing Josephine , Wangen Christina , Stangier Maximilian , Ackermann Lutz , Marschall Manfred , Tsogoeva Svetlana B.
Published: July 2024

The selective formation of ortho-fluoroanilines, representing versatile intermediates for the pharmaceutical and fine chemical industries, relies to date on, e.g., transition-metal-catalyzed fluorination of azobenzenes, which must be pre-formed from aniline derivatives. While few efficient methods for aniline synthesis were reported, sustainable, straightforward, and selective synthesis of fluoroanilines, and in particular ortho-fluoroanilines, remains challenging. Herein, we describe a domino approach that involves the simultaneous construction of a benzene ring and the installation of both amine and fluorine groups in a single operation under metal-free conditions, starting from readily available acyclic compounds. The developed atom- and cost-efficient, highly convenient, selective, and environmentally friendly four-step domino process allows the formation of a variety of functionalized ortho-fluoroanilines with yields of up to 80% and bypasses the selectivity issues of transition-metal-catalyzed aniline fluorination reactions. Furthermore, we show that the new domino products can efficiently be utilized to synthesize fluorinated azo dye and (tetrahydro)quinazoline derivatives in a bioactive form, i.e., possessing a first-time proven micromolar antiviral activity and high selectivity (EC50 (HCMV) down to 1.9 ± 0.7 µM, CC50 up to >100 µM), under conventional and/or visible-light mediated conditions.
Assessing the Partial Hessian Approximation in QM/MM-based Vibrational Analysis
Authors: Vester Jonas , Olsen Jógvan Magnus Haugaard
Published: July 2024

The partial Hessian approximation is often used to perform vibrational analysis of large QM/MM systems where the high computational cost of calculating the full Hessian is impractical. Here, we investigate the accuracy and applicability of the partial Hessian vibrational analysis (PHVA) approach as it is typically used within QM/MM, i.e., only the Hessian belonging to the QM subsystem is calculated. We study the effects of the partial Hessian approximation on local normal modes, harmonic frequencies, and harmonic IR and Raman intensities by comparing them to those obtained using full Hessians, where both partial and full Hessians are calculated at the QM level. Then, we quantify the errors introduced by the PHVA used within QM/MM by comparing normal modes, frequencies, and intensities obtained using partial Hessians calculated using a QM/MM-type embedding approach to those obtained using partial Hessians calculated at the QM level. Another aspect of the PHVA is the appearance of normal modes resembling the translation and rotation of the QM subsystem. These pseudo-translational and pseudo-rotational modes should be removed as they are collective vibrations of the atoms in the QM subsystem relative to a frozen MM subsystem and, thus, not well-described. We show that projecting out translation and rotation, usually done for systems in isolation, can adversely affect other normal modes. Instead, the pseudo-translational and pseudo-rotational modes can be identified and removed.
Harnessing Physics-inspired Machine Learning to Design Nanocluster Catalysts for Dehydrogenating Liquid Organic Hydrogen Carriers
Authors: Lin Chuhong , Lee Bryan , Anjum Uzma , Prabhu Asmee , Xu Rong , Choksi Tej
Published: July 2024

Using liquid organic hydrogen carriers for the trans-oceanic shipment of hydrogen requires selective and low-cost dehydrogenation catalysts. Machine learning methods can accelerate the discovery of these catalysts. The state-of-the-art machine learning methods are however limited by challenges associated with building predictive models for large cyclic intermediates that adsorb and react on low-symmetry active sites. Focusing on methyl cyclohexane dehydrogenation to toluene, an industrially relevant hydrogen carrier, we introduce a machine learning approach to accelerate the design of selective and cost-effective catalysts. Using inputs to a gaussian process regression model that are inspired by physical theories of chemisorption, we predict the adsorption energies of large hydrocarbon intermediates that are encountered during methyl cyclohexane dehydrogenation. Across bimetallic active sites of nanoclusters having varied shapes and compositions, our model yields mean absolute errors of 0.11 – 0.25 eV on test sets and utilizes under 100 datapoints per reaction intermediate. This model is integrated with a microkinetic model to identify promising catalysts. Modifying Pt nanoclusters with IB, IIB, and post-transition elements like Cu and Sn increases dehydrogenation rates, reduces unselective reactions, and lowers Pt utilization, consistent with prior experiments. This work presents a scalable, and efficient framework for designing bimetallic catalysts for dehydrogenating hydrogen carriers.
Overlooked Role of Electrostatic Interactions in HER Kinetics on MXenes: Beyond the Conventional Descriptor ΔG~0 to Identify the Real Active Site
Authors: Huang Xiang , Hu Xiangting , Wang Jiong , Xu Hu
Published: July 2024

Understanding the atomic-level mechanism of the hydrogen evolution reaction (HER) on MXene materials is crucial for developing affordable HER catalysts, while their complex surface terminations present a substantial challenge. Herein, employing constant-potential grand canonical density functional theory (GC-DFT) calculations, we elucidate the reaction kinetics of HER on MXenes with various surface terminations by taking experimentally reported Mo2C as a prototype. We observe a contradictory scenario on Mo2C MXene when using the conventional thermodynamic descriptor ΔGH* (hydrogen binding energy): both competing surface phases that emerge close to the equilibrium potential meet the ΔGH*~0 criterion, while they exhibit distinctly different reaction kinetics. Contrary to previous studies that identified surface *O species as active sites, our research reveals that these *O sites are kinetically inert for producing H2 but easily reduced to H2O. Consequently, the surface Mo atoms, exposed from the rapid reduction of the surface *O species, serve as the actual active site catalyzing HER via the Volmer-Heyrovsky mechanism, as confirmed by the experimental studies. Our findings highlight the overlooked role of electrostatic repulsion in HER kinetics, a factor not captured by the thermodynamic descriptor ΔGH*. This work provides new insights into the HER mechanism and emphasizes the importance of kinetic investigation for a comprehensive understanding of HER.
Probing Decoherence in Molecular 4f Qubits
Authors: Hansen Steen H. , Buch Christian D. , Petersen Jonatan B. , Rix Michelle , Ubach Cervera Marc , Strandfelt Asger , Winpenny Richard E. P. , McInnes Eric J. L. , Piligkos Stergios
Published: July 2024

We herein probe the fundamental factors that induce decoherence in ensembles of molecular magnetic materials. This is done by pulse Electron Paramagetic Resonance measurements at X-band (9.6 GHz) on single crystals of Gd@Y(trensal) at 0.5, 10^-1 , 10^-2 and 10^-3 % doping levels, using Hahn echo, partial refocusing and CPMG sequences. The phase memory time, Tm, obtained by the Hahn echo sequence at X-band is compared to the one previously determined at higher frequency/magnetic field (240 GHz). The combined information from these experiments allows to gain insight into the contributions to decoherence originating from various relaxation mechanisms such as spin-lattice relaxation, electron and nuclear spin diffusion and instantaneous diffusion. We show that while at high magnetic fields Tm is limited by spin-lattice relaxation seemingly attributed to a direct process, at lower fields the limiting factor is spectral diffusion. At X-band, for Gd@Y(trensal) we determine a Tm in the range 1 – 11 μs, at 5 K, depending on the magnetic field and concentration of Gd(trensal) in the isostructural diamagnetic host Y(trensal). Importantly, Gd@Y(trensal) displays measurable coherence at temperatures above liquid nitrogen ones, with 125 K being the upper limit. At the lowest dilution level of 10^-3 %, and under dynamic decoupling conditions, the ratio of Tm versus the time it takes t0 implement a quantum gate, TG, reaches the order of 104, in the example of a single qubit π-rotation, which corresponds to a gate fidelity of 99.99 %, reaching thus the lower limit for implementations in Quantum Information Technologies.
Non-equilibrium Spatiotemporal Patterns of Charge-transfer Supramolecular Assembly
Authors: Sharma Surbhi , Kumar Mohit , Erlenbusch Jessica , Sakhuja Ankit , George Subi J. , Dhiman Shikha
Published: July 2024

Spatiotemporal organization and patterns are a hallmark of life, exemplified by the spatiotemporal organization of microtubules during cell division. The emerging interest in lifelike materials has motivated a paradigm shift from equilibrium to non-equilibrium supramolecular assemblies. However, the next challenge is to program the self-assembly process to drive its spatiotemporal patterns, thereby controlling its structure and properties across both space and time. In this study, we integrate a redox-based dissipative self-assembly with a reaction-diffusion system to generate spatiotemporal patterns of supramolecular assemblies. Our findings reveal that the components of dissipative self-assemblies critically influence the emergent patterns, which can be precisely directed by external perturbations, such as the addition of oxidizing agent. This approach offers a versatile strategy for manipulating a broad range of monomers to generate diverse spatiotemporal patterns of supramolecular architectures of different shapes and material properties. This enables the investigation of their collective behaviour across various length scales. This strategy not only advances our understanding to build complex non-equilibrium supramolecular architectures but also paves the way for development of lifelike materials spatiotemporally tunable properties.
Solution Thermodynamics of L-Glutamic Acid Polymorphs from Finite-Sized Molecular Dynamics Simulations
Authors: Bachtiger Fabienne , Rahimee Aliff , Li Lunna , Salvalaglio Matteo
Published: July 2024

Efficiently obtaining atomic-scale thermodynamic parameters characterizing crystallization from solution is key to developing the modeling strategies needed in the quest for digital design strategies of industrial crystallization processes. Based on the thermodynamics of crystal nucleation in confined solutions, we develop a simulation framework to efficiently estimate the solubility and surface tension of organic crystals in solution from a few unbiased molecular dynamics simulations at a reference temperature. We then show that such a result can be extended with minimal computational overhead to capture the whole solubility curve. This enables an efficient and self-consistent estimate of the solubility and limit of solution stability associated with crystal nucleation in molecular systems from equilibrium molecular dynamics without requiring sophisticated free energy calculations. We apply our analysis to investigate the relative thermodynamics stability and aqueous solubility of the α and β polymorphs of L-Glutamic acid. Our analysis enables an efficient appraisal of emergent ensemble properties associated with the thermodynamics of nucleation from solutions against experimental data, demonstrating that while the absolute solubility is still far from being quantitatively captured by an off-the-shelf point charge transferable forcefield, the relative polymorphic stability and solubility obtained from finite temperature simulation are consistent with the experimentally available information on glutamic acid. We foresee the ability to efficiently obtain solubility information from a limited number of computational experiments as a key component of high-throughput computational polymorph screenings.
Internationalisation de l’enseignement supérieur par les objectifs de développement durable : pluriculturalisme, diversité, interculturalité?
Authors: Barthes Angela
Published: July 2024

Les organismes internationaux orientent les curricula des universités européennes, tenues de s’adapter via les dispositifs. L’idée est une prise en charge des grands enjeux de société, pour répondre entre autres, aux objectifs de développement durable (ODD). Nous évaluons les contenus curriculaires liés à l’internationalisation de masters via les participations aux programmes européens. Nous constatons des risques d’affaiblissement des référentiels scientifiques liés aux modes fragmentés des appels à projets et les risques de se référer à un modèle unique, entre benchmarks, échanges de bonnes pratiques et inégal accès aux financements. Cela porte des enjeux de réorganisation des hiérarchies de pouvoirs internationaux au travers des dispositifs universitaires et questionne à nouveau la diversité et le pluriculturalisme dans les curricula.
The author’s subjectivity in Nurshaykov’s journalism
Authors:   AL-FARABI KAZAKH NATIONAL UNIVERSITY, Kalkabaeva Salyma , Almas Laila , Kopbayev Timurgali
Published: July 2024

This article examines the role of authorial subjectivity in the work of Azilkhan Nurshaykov, a writer-journalist who contributed significantly to Kazakhstani literature and journalism. The scientific aspect of A. Nurshaykov's journalistic activity, which had a large impact on public opinion and played an essential role in the development of humanistic concepts, is discussed. The study's goal is to describe the author's concept in journalistic works based on personal experience, perspectives, feelings, analysis and evaluation. The primary focus of the research is the author's publicistic works, which contain the author's thoughts and opinions. The author's perspectives and approaches to public and societal issues are taken into account in the journalist's profession. The author's notion will be acknowledged in philosophical, social, cultural, personal, and other aspects depending on the work's subject and genre. The study examines theoretical and empirical methodologies, as well as contextually analyzing essential characteristics of authorship that contribute to the integrity and uniqueness of a journalist's work and determine individual style. This helps readers comprehend the concept of authorship in a journalist's work. The paper investigates the journalistic laboratory he worked in for nearly two decades and analyzes his perspectives on the concept of journalist. A writer-journalist's viewpoint based on life experience is critical for developing journalists' professionalism and competency. The study's relevance and innovation stem from the development of contextual analyses that connect the author's subjectivity in journalism with the stylistic-genre, creative, and poetic characteristics of A. Nurshaykov's works. The article's value is additionally boosted by providing theoretical explanations of features of authorial subjectivity of international and domestic journalists, including the role of journalistic texts in content production and their influence on reader perception.
DIPLOMATIC PROCESSES IN THE DIGITAL AGE: «NET-DIPLOMACY» AND KAZAKHSTAN’S IMAGE
Authors:   AL-FARABI KAZAKH NATIONAL UNIVERSITY, Таssilova Аigerim , Shyngyssova Nazgul , Tasilova Naziya , Zhappassov Zharylkassyn
Published: July 2024

This article examines the problem of public diplomacy and the new “network diplomacy”, which is a current subject of research in the field of international journalism. Meanwhile, due to global “digitalization”, the concept of new forms of diplomacy in modern science is blurred. The authors of the article compare the term “net-diplomacy” with “twi-diplomacy” (X-diplomacy), “public diplomacy”, “digital diplomacy”, “mediated public diplomacy”, which allows to comprehend and evaluate its potential; the authors also pays special attention to the importance of building a positive image. Observation, comparison and mixed methods of the research were used. The authors used «qualitative analysis» also, thereby comparing new forms of diplomacy developing in domestic discourse with the method of US public diplomacy. The authors come to the conclusion that “network diplomacy” is a form of public diplomacy, a means of developing the national interests of the state and raising its image in the international arena. The practical significance of the article lies in introducing a new type of traditional diplomacy and its implementation, proper use of the new forms of diplomacy. The authors of the study prove that traditional diplomacy has undergone major changes in accordance with modern requirements. This article will be relevant and useful not only for political scientists and international relations specialists, but also for specialists in the field of journalism, communication and PR.
CLIMATE CHANGE AND MEDIA INFLUENCE
Authors:   AL-FARABI KAZAKH NATIONAL UNIVERSITY, Abdikappar Meruyert
Published: July 2024

The "climate change" refers to the long-term changes in the atmosphere, mostly caused by rising global temperatures. The primary drivers of these changes are human activities that emit greenhouse gases into the atmosphere. The objective of this research inquiry is to examine multiple facets, encompassing climate change ramifications on a global scale, portrayal in the media, level of public consciousness, governmental regulations and educational endeavors within Kazakhstan. This research employs a mixed-methods approach to investigate media coverage, public awareness, government actions and international cooperation pertaining to climate change. Examining media influence on public opinion in Kazakhstan, the study scrutinizes the role of journalists and media outlets in fostering awareness and action on climate change issues. The paper analyses information from authority organizations` surveys, opinion polls and Google Trends data. The media assumes a vital role in shaping public opinion and transmitting knowledge, with esteemed global publications like The Guardian and BBC. Although Kazakhstan is vulnerable to climate change, there have been significant advancements in media coverage. Nevertheless, there are ongoing obstacles such as the scarcity of resources and the lack of attention from media owners. The study has discovered a notable deficiency in the inclusion of climate change in national curriculum, impeding the acquisition of the necessary information to effectively handle climate-related issues. This research establishes a foundation for the ongoing cooperation of media outlets, governments, and international organizations in tackling the multifaceted issues brought by climate change, emphasizing the pursuit of sustainable development goals.
Process of genres’ formation in convergent journalism
Authors:   AL-FARABI KAZAKH NATIONAL UNIVERSITY, Beldibekova Aliya
Published: July 2024

In journalism there is the concept of transmedia. In general, transmedia deals with the presentation of information in various media. Unlike multimedia, all media are interconnected. For example, only transmedia technology can allow the plot of a novel to be adapted into a film with minor changes, or the first part of a story to be told through a television show, the second part through a film, and the third part through a television show. In the world at large, there are different ways of disseminating the essential elements of fiction. Transmedia information is an output system. The information it contains is mostly related to history. The narrative structure will be filled with historical data and will include text and audio, video, fonts, images, infographics and more. Each text can create a story itself. Each element contributes to the main story. This is why the effectiveness of transmedia is directly related to the method of storytelling. The purpose and main direction of the scientific article was to study the features of the process of formation of new multimedia genres in online media, to focus on the features of methods of transformation and presentation of existing genres in other forms. The scientific and practical significance of the article lies in the attempt to monitor new terminology genres in the Kazakh-language media, such as longread, construction, short video recording with the mention of new trends in Kazakh journalism. In the course of the study the method of comparative analysis was used. The main result of the analysis was the consideration of characteristics and trends in the dynamics. By analyzing materials published on the sites, such as Malim.kz, Massaget.kz, Balbal.kz, we tried to reveal the nature of the new trend in genres such as storytelling, longread, which meet modern demand. The relevance of the scientific research is determined by the consideration of competitiveness criteria and trends in new formats for presenting general media journalistic materials.
Coverage of the topic of artificial intelligence in the media: how to achieve the fourth industrial revolution
Authors:   AL-FARABI KAZAKH NATIONAL UNIVERSITY, Mussabekova Gulzhan , Shoibekova Alima , Almish Zhadyra , Tulekova Gulzhan , Sovetova Zaure
Published: July 2024

The article comprehensively reflects the problems of artificial intelligence in the media as an achievement of the fourth industrial revolution. We will study the influence of artificial intelligence on the media and the conditions of its interaction from a comparative perspective. Computer tools that mimic a person's individual mind and actions form the basis of artificial intelligence. This area began to develop as a separate scientific direction in the second half of the twentieth century. Its main activities were management, analysis, comparison, synthesis of information in society, proving the correctness of forecasts and assumptions and drawing conclusions. The research article's purpose is to consider, through in-depth scientific analysis, the problems of artificial intelligence in the media as an achievement of Kazakhstan's fourth industrial revolution economic program policy. The authors conducted chronological research by analyzing scientific and theoretical works and publications on artificial intelligence. The main scientific and theoretical values of the study include new ideas and conclusions about artificial intelligence. Definitions and scientific analyses by domestic and foreign scientists determining the role of artificial intelligence in the development of new technologies are described. The authors of the article, who studied expert and analytical articles about artificial intelligence in traditional media, attempt to thoroughly investigate its dangers and benefits for society. The results of the study can be used to promote practical work in the field of media and communication, its adaptation to new technologies and the implementation of effective strategic premises.