bluuebunny/crossref_metadata_2025 huggingface dataset:
Outstanding Local Historian of the South Urals (to the 100th Anniversary of B.T. Utkin’s birth)
Authors: Sitnikova Natalya P.
Published: December 2023

In the article devoted to the famous bibliographer and local historian Boris Timofeevich Utkin (31.07.1923—21.09.1996), his contribution to the development of Russian bibliographic thought, bibliographic technologies, compilation work, to the popularization of bibliographic work, to the study of the history of libraries of the Urals is considered. Utkin’s school, which emerged in the 1970s, is still active. The methodology of bibliography of local history documents developed by him is used by specialists in creating branch and subject bibliographic resources. B.T. Utkin became the first historian of librarianship in the Urals. Thanks to his publications a number of modern researchers appeared, new facts and events were found, unknown names of librarians-activists were discovered. B.T. Utkin’s popularizing activity in the field of bibliography has no precedents. In the book “Amusing Bibliography”, written together with I.G. Morgenstern, a multidimensional professional image of the bibliographer is presented. The memory of the scientist and practitioner is preserved in the libraries of the region and the Chelyabinsk State Institute of Culture.
Storytelling traditions of olonkhosuts of Khangalassky district
Authors: Illarionova Т. V. , Kipriyanova Yu. Yu.
Published: December 2023

The study of regional traditions of olonkho is considered to be a relevant direction in Yakut folkloristics. According to the materials of S. D. Mukhopleva and N. A. Diakonova, research fellows of the Institute of Humanitarian Research and North Indigenous Peoples Problems, Siberian Branch, Russian Academy of Sciences, about 60 olonkhosuts (olonkho tellers) lived on the territory of Khangalassky district since the 17th century. This indicates that the art of storytelling was quite widespread in Khangalassky district. The study of the storytelling tradition of olonkhosuts of Khangalassky district belongs to the little-studied topics in Yakut folkloristics. Object of the study is the storytelling traditions of Khangalassky district olonkhos. The subject of the study is olonkhosuts of Khangalassky district, forms of performing olonkho, and the areal of existence. The aim of the work is to study the performing tradition of the Khangalassky district olonkho. The following research methods were used in the article: descriptive method - to characterise the forms of everyday life; the cartographic method with the use of geographic information systems - to determine the areal of the olonkho tradition in Khangalassky district. As a result of the research we identified the names of 78 olonkhosuts from different sources: the reference book "Olonkhosuts of Yakutia", the bibliographic guide of Khangalassky district library, the Olonkho website, the Digital Archive of the Olonkho Research Institute of the North-Eastern Federal University, and from the memories of local residents. We divided the storytelling traditions of Khangalass olonkhosuts into 4 local groups: Malzhagar olonkhosuts, Maltan olonkhosuts, olonkhosuts of Erkeni area and olonkhosuts of Samyrtai area.
UAV SURVEYS IN COLD WEATHER
Authors: Алёшин И.М. , Дорожков В.В. , Дьяков В.В. , Передерин Ф.В. , Холодков К.И.
Published: December 2023

Описан опыт проведения площадной съёмки с применением мультироторного беспилотного летательного аппарата на экспериментальном загородном полигоне ВлГУ площадью 4.5 га, расположенном в 25 км от г. Владимира. Проводились методические работы: измерения геомагнитного поля и аэрофотосъёмка мультиспектральной камерой. Аэромагнитная съёмка была дополнена стационарными наблюдениями и пешими измерениями. Приведены технические параметры оборудования, особенности его применения при низкой температуре и наличии снежного покрова. Произведена оценка прямого и косвенного влияния погодных условий на результаты аэромагнитной и мультиспектральной съёмки. Оказалось, что в отличие от аэрофотосъёмки, зимние погодные условия не препятствуют аэромагнитным измерениям.

This article describes the details of area survey with multirotor UAV. We performed geomagnetic and air photography with multispectral camera. Air survey was supplemented with ground stationary and on-foot measurements. Attention brought to the cold weather and snow cover of the region of interest at time of the fieldwork, as well as the environmental effect on the equipment and particular issues with its utilization. In the end we evaluated the direct and indirect effect on the results of both magnetic and multispectral surveying.
Eficiencia del agua en tomate cultivado en sustrato inerte
Authors: Méndez Héctor Alexis , Pertierra Lazo Rosa Elena , Balmaseda Espinosa Carlos
Published: December 2023

La provincia de Santa Elena es una zona de gran potencial productivo para diversos cultivos agrícolas. El marcado déficit hídrico y la existencia de grandes superficies de suelos degradados se consideran un desafío en la producción para sostener la seguridad alimentaria. Los cultivos sin suelo se caracterizan por un ahorro considerable de agua y figuran como alternativaenestaszonas.Serealizóunainvestigación con el objetivo de evaluar el efecto de la solución nutritiva sobre los parámetros químicos de la solución recirculante, la eficiencia del uso del agua y el rendimiento de un cultivo protegido de tomate (Lycopersicon esculentum L.) bajo un sistema de sustrato inerte (50% cascarilla de arroz y 50% de arena). Los tratamientos fueron establecidos bajo un diseño completamente al azar con tres repeticiones, se probaron tres soluciones nutritivas con recirculación: Hoagland/Arnon, Sonneveld/Voogt y Steiner. Los resultados mostraron que el pH y conductividad eléctrica en todas las soluciones nutritivas superaron los umbrales adecuados para el cultivo, y este último obligó a eliminar la recirculación. El rendimiento bruto, comercial y eficiencia del agua no mostraron diferencias significativas. En el fruto, la solución Sonneveld fue superior en cuanto al peso fresco y Steiner en el porcentaje de materia seca y sólidos solubles totales.
Estado actual de la caracterización de los Recursos Zoogenéticos en el Ecuador
Authors: Navarrete Mera Jorge Fernando , Cartuche Macas Luis Favian , Cifuentes Castillo Cristina Alejandra , Mora Uvidia José Alberto
Published: December 2023

Los recursos zoogenéticos, en especial la diversidad de razas de animales domésticos de producción, son el principal capital biológico para el desarrollo ganadero y son vitales para la seguridad alimentaria y el desarrollo rural sostenible. La extinción de estos implica la pérdida de variedades adaptables al ecosistema local. Conservar razas locales para el futuro permitirá la respuesta a eventos imprevistos, como el cambio climático. En el Ecuador no hay un panorama claro sobre su caracterización. Este estudio pretende aclarar el estado actual de la caracterización de estos recursos, recopilando y analizando las investigaciones al respecto. Los resultados muestran un mayor desarrollo de los estudios sobre caracterización fenotípica que sobre la genética, en esta última se muestra una dependencia tecnológica de universidades extranjeras. En cuanto a las Instituciones nacionales, las universidades de grandes centros urbanos están ausentes en el trabajo relacionado a este tema. Sobre las especies estudiadas, los bovinos y los porcinos ocupan más de la mitad de las investigaciones.
Predicted High-Energy Density MN8 Containing Anionic 18-crown-6 Ring-based Polynitrogen Monolayers Acting as Cryptand
Authors: Pitié Sylvain , Wang Busheng , Guégan Frédéric , Frapper Gilles
Published: December 2023

In this study, we investigate the potential of the 18-crown-6-like two-dimensional (2D)-N8 structure to accommodate electrons from metals without compromising its covalent nitrogen network. To address this inquiry, a series of M@2D-N8 complexes were examined, with M representing a metal likely to exhibit a range of oxidation states. Because of the layered structure of the parent bulk 2D-N8 structure, several polymorphs were additionally studied to ensure the correct global minimum energy structures were located on their respective potential energy surface. Employing our crystal structure prediction enhanced by evolutionary algorithm and density functional theory methodology, we successfully predicted the existence of 16 layered M@2D-N8 complexes from a total of 39 MN8 systems investigated at 100 GPa (M = s-block Na- Cs, Be - Ba and d-block Ag, Au, Cd, Hg, Hf, W, and Y). Among those, there are 13 quenchable M@2D-N8 compounds, which are dynamically stable at 1 atm. Orbital interactions and bonding analysis show that the 2D-N8 presents a flat localized π∗ band that can accommodate one or two electrons without breaking the 2D covalent nitrogen network. Depending on the metal-to-polynitrogen charge transfer (formally 1 to 4 electrons), these N-rich phases are semiconducting or metallic at ambient conditions. Ab initio molecular dynamics simulations show that the K(I)@2D-N8 and Ca(II)@2D-N8 are thermally stable up to 600 K, while the Hf(IV)@2D-N8 compound is thermally not viable at 400 K because of the weakening of the N=N bonds due to a strong 4-electron reduction. These metal 18-crown-6 ring-based polynitrogen compounds, as expected due to their high nitrogen content (8 nitrogen atoms per metal), could potentially serve as new high-energy density materials. Metallic 2D-N8 intercalation compounds, specifically Kx@2D-N8 with x = 0.5 and 0.75, are predicted to be stable at ambient pressure. The stoichiometric number of alkali has the capability to modulate the Fermi level, thereby...
The isoelectric point of metal oxide films formed by anodization
Authors: Yadigarli Aydan , Hartwich Patrick , Onyenso Gabriel , Kowald Torsten , Aktan Merve Kübra , Bream Annabel , Killian Manuela S.
Published: December 2023

The surface charge of metal oxides is an important property that significantly contributes to a wide range of phenomena, including adsorption, catalysis and material science. The surface charge can be predicted by determining the isoelectric point (IEP) of a material and the pH of a solution. Although there have been several studies about the IEP of metal oxide (nano)particles, only few of them have reported the IEP of metal oxide films. The IEP of various compact metal oxide films such as TiO2, Nb2O5, WO3, ZrO2, NiO and Al2O3 formed via electrochemical anodization was determined in this project using the streaming potential technique. Nanostructured TiO2 and NiO were additionally produced using a single-step anodization technique and their IEPs were compared with the compact ones. The surface morphology and wettability of the oxides were studied by scanning electron microscopy (SEM) and contact angle (CA) measurements. X - ray powder diffraction (XRD) and X - Ray photoelectron spectroscopy (XPS) measurements were carried out to detect the elemental composition and phase analysis. The IEPs of compact anodic oxides are deviating from their nanoparticular and atomic layer deposited (ALD) counterparts. When comparing compact and nanostructured anodic oxides, the latter show even higher IEPs, emphasizing the dependency of the IEP on the method of oxide production.
Effect of Curcumin-adsorbed ZnO Nanoparticles on the Physical, Mechanical, and Antibacterial Properties of Κ-carrageenan Hydrogels
Authors: Changmai Uroolee , K. Likhith , Mateti Tarun , Thakur Goutam
Published: December 2023

This study investigates the impact of curcumin-adsorbed ZnO nanoparticles (C-ZnO NPs) on the physical, mechanical, and antibacterial properties of κ-carrageenan hydrogels. Microstructure analysis using SEM revealed that ZnO NPs formed needle-like structures, providing a large surface area for curcumin adsorption, with an average length of 377.24 nm and width of 46.09 nm. Functional group analysis using FTIR spectroscopy indicated successful curcumin adsorption on ZnO NPs. X-ray Diffraction (XRD) analysis showed no significant impact of curcumin on the crystallinity of ZnO NPs. UV-Vis spectroscopy results confirmed the formation of NPs with characteristic absorption peaks. Swelling analysis revealed that κ-carrageenan hydrogels exhibited a swelling rate of 1987.05 ± 8.28%, while C-ZnO loaded hydrogels showed a decreased swelling rate of 1705.01 ± 2.5%. Equilibrium water content analysis indicated that C-ZnO loaded hydrogels had a slightly lower water absorption capacity than hydrogels without NPs. Mechanical strength tests showed that C-ZnO loaded hydrogels had a significantly higher Young's modulus (0.25353 MPa) compared to κ-carrageenan hydrogels (0.07157 MPa). Drug release and kinetic modeling using the Hixson Crowell model best described the release behavior of C-ZnO from the hydrogels across various pH levels. Cell viability studies showed high viability for both hydrogel types, indicating their potential as biocompatible materials. Antibacterial tests demonstrated the effective bacteriostatic ability of C-ZnO loaded hydrogels against E. coli and S. aureus.
Anagostic Axial Interactions Inhibit Cross-Coupling Catalytic Activity in Square Planar Pyridinophane Nickel Complexes
Authors: Bouley Bailey , Garvey Ian , Na Hanah , Chae Ju Byeong , Mirica Liviu
Published: December 2023

Herein, we report for the first time the use of the nitrogen-based bidentate molecule [2.2]pyridinophane (N2) as a ligand for metal complexes. Additionally, its improved synthesis allows for electronic modification of the pyridine rings to access the new para-dimethylamino-[2.2]pyridinophane ligand (p-NMe2N2). These ligands bind nickel in an analogous fashion to other pyridinophane ligands, completing the series of tetra-, tri-, and bidentate pyridinophane-nickel complexes. The new compounds exhibit geometrically enforced C-H anagostic interactions between the ethylene bridge protons and the nickel center that are not present in other pyridinophane systems. These ethylene bridge groups also act as an unusual form of steric encumbrance, enforcing square planar geometries in ligand fields that would otherwise adopt tetrahedral structures. In addition, these anagostic interactions inhibit the catalytic performance in Csp3-Csp3 Kumada cross coupling reactions relative to other common bidentate N-ligand platforms, possibly by preventing the formation of the 5-coordinate oxidative addition intermediates.
One size does not fit all: revising traditional paradigms for QSAR-based virtual screenings.
Authors: Wellnitz James , Jain Sankalp , Hochuli Joshua , Maxfield Travis , Muratov Eugene , Tropsha Alexander , Zakharov Alexey
Published: December 2023

Traditional best practices for Quantitative Structure Activity Relationship (QSAR) modeling recommend dataset balancing and balanced accuracy (BA) as the key desired objective of model development. This study challenges the conventional norms by recommending the use of models with the highest positive predictive value (PPV) built for imbalanced training sets as preferred tools in virtual screening campaigns for drug discovery. As proof of concept, we developed QSAR models for five expansive datasets with different ratios of active and inactive molecules and assessed model performance using BA, PPV, and other metrics. We demonstrated that PPV-oriented models used in virtual screening have at least 30% higher first-batch hit rate as compared to all other models. These findings suggest that QSAR models trained on imbalanced datasets for the highest PPV are preferred tools for virtual screening campaigns in drug discovery.
Improve retrosynthesis planning with a molecular editing language
Authors: Xiong Jiacheng , Zhang Wei , Fu Zunyun , Huang Jiatao , Kong Xiangtai , Wang Yitian , Xiong Zhaoping , Zheng Mingyue
Published: December 2023

Retrosynthetic analysis is a fundamental strategy in the field of organic synthesis, and many computational methods have been developed to address this significant task. A widely adopted approach is to treat retrosynthetic prediction as a sequence-to-sequence (seq2seq) translation task, where the Simplified Molecular Input Line Entry System (SMILES) of a product is translated into the SMILES of its corresponding reactants. However, these sequence-based models using SMILES also face many issues, including limited performance, lack of interpretability, and controllability. In this work, we introduce a novel chemical language for retrosynthetic prediction named E-SMILES, which is an extension of SMILES specially designed for seq2seq retrosynthetic prediction. This language not only documents the static molecular structure but also encodes the editing operations of the molecule in the retrosynthetic process, enabling it to characterize retrosynthesis reactions more effectively. By using E-SMILES, seq2seq retrosynthetic models can simulate the stepwise retrosynthetic analysis strategy of chemists, ensuring the matching of atoms between the predicted reactants and product, and yielding more interpretable and controllable predictions. Furthermore, E-SMILES is naturally aligned with the product's SMILES, reducing the edit distance between the model's input and output sequences. This liberates the model from learning the complex SMILES syntax and allows it to focus more on the retrosynthesis process itself. Leveraging E-SMILES, our retrosynthesis model achieves top-1 accuracies of 58.9% and 68.5% on the USPTO-50k dataset, with and without given reaction class, respectively, significantly surpassing previous state-of-the-art results. We envisage that E-SMILES can serve as a new foundational tool, promoting the development of sequence-based retrosynthetic prediction methods.
Integrating Mobile and Fixed-Site Black Carbon Measurements to Bridge Spatiotemporal Gaps in Urban Air Quality
Authors: Manchanda Chirag , Harley Robert , Marshall Julian , Turner Alexander , Apte Joshua
Published: December 2023

Urban air pollution can vary sharply in space and time. However, few monitoring strategies can concurrently resolve spatial and temporal variation at fine scales. Here, we present a new measurement-driven spatiotemporal modeling approach that transcends the individual limitations of two complementary sampling paradigms: mobile monitoring and fixed-site sensor network. We develop, validate, and apply this model using data from an intensive, 100-day field study of black carbon in West Oakland, CA. The model performs well in reconstructing patterns at fine spatial and temporal resolution (30 m, 15 minutes), demonstrating strong out-of-sample correlations for both mobile (Pearson’s R ~ 0.77) and fixed-site measurements (R ~ 0.95) while revealing features that are not effectively captured by a single monitoring approach in isolation. The model reveals sharp concentration gradients near major emission sources while capturing their temporal variability, offering valuable insights into pollution sources and dynamics. This integrated approach, offering spatiotemporal completeness, can contribute to targeted interventions and informed policy decisions while addressing the limitations of individual monitoring strategies in urban air quality research.
Merging Cobalt-Catalyzed C-H Activation with the Mannich Reaction: An Efficient and Modular Approach to a-Substituted Sulfonamides
Authors: Olu-Igbiloba Oluwaseun , Sitzmann Helmut , Manolikakes Georg
Published: December 2023

A three-component synthesis of alpha-substituted sulfonamides from aryl aldehydes, primary sulfonamides and (hetero)arenes is described. This transformation enables a straightforward and modular synthesis of pharmaceutically relevant scaffolds in good yields. The direct functionalization of C(sp2)-H bonds via cobalt-catalyzed C-H-activation offers an appealing and atom-economical alternative to classical methods for the synthesis of alpha-arylated amines such as the Petasis or Mannich-type reactions.
Micro-optical elements from optical-quality ZIF-62 hybrid glasses by hot-imprinting
Authors: Smirnova Oksana , Sajzew Roman , Finkelmeyer Sarah , Asadov Teymur , Chattopadhyay Sayan , Wieduwilt Torsten , Reupert Aaron , Presselt Martin , Knebel Alexander , Wondraczek Lothar
Published: December 2023

Hybrid glasses derived from meltable metal-organic frameworks (MOFs) promise to combine the intriguing properties of MOFs with the universal processing ability of glasses. However, shaping of hybrid glasses in their liquid state has been elusive thus far. Here, we present optical-quality glasses derived from the zeolitic imidazole framework ZIF-62 in the form of cm-scale objects. These allow for in-depth studies of optical transparency and refraction across the ultraviolet to near-infrared spectral range. Fundamental viscosity data are reported using a ball penetration technique, and subsequently used to demonstrate the fabrication of micro-optical devices by thermal imprinting. Using 3D printed fused silica templates, we show that concave as well as convex structures can be obtained at high precision by remelting the glass without trading-off on material quality. This paves a route towards melt-processing of MOF-derived glasses on a scale relevant for real-world applications and enables multifunctional micro-optical devices combining the gas uptake and permeation ability of MOFs with the optical functionality of a glass.
GH172 difructose dianhydride I synthase: A two-stepped journey via glycosylation and cyclization using QM/MM metadynamics
Authors: Di Geronimo Bruno , Kashima Toma , Ishiwata Akihiro , Tanaka Katsunori , Sánchez-Murcia Pedro Alejandro , Fujita Kiyotaka , Fushinobu Shinya , Alonso-Gil Santiago
Published: December 2023

Difructose dianhydride I synthase/hydrolase (αFFase1) is a member of the family 172 of glycoside hydrolases which catalyzes the reversible transformation of inulobiose into difructose dianhydride I (DFA I). This transformation was hypothesized to go through a double-displacement mechanism formed by a glycosylation step and a cyclization step. During the glycosylation step, E270 protonates the O2 of the α-D-fructofuranosyl group in the subsite –1 (–1 sugar), and E291 attacks the anomeric carbon forming a glycosyl-enzyme intermediate (GEI) and releasing a water molecule. During the cyclization, activated by a complex torsional mechanism, the O1 of the β -D-fructofuranosyl group in the subsite +1 attacks the anomeric carbon, cleaving the glycosyl-E291 bond and transferring a proton to the E270. Using hybrid QM/MM metadynamics methods, we demonstrate the energetic accessibility of the glycosylation + cyclization mechanism for the αFFase1-inulobiose complex. Our simulations show a slightly exothermic global reaction (∆G 0 = –1.3 kcal·mol−1) in good agreement with the experimental inulobiose/DFA I resulting ratios (1:8.9). The ∆G ‡ and ∆G 0 for the glyco- sylation are 12.3 and –2.8 kcal·mol−1. The rate-limiting step is the cyclization with a ∆G ‡ = 15.3 kcal·mol−1. Our study shows that the –1 sugar follows the E5 → E5/4T5 → E3 and E3 → 4E → 4E conformational pathways. Further analysis of the cyclization simulation shows the role of E85, K147, and N226 stabilizing the rotation of the +1 sugar and facilitating the attack of the O1’ to the anomeric carbon.
Comprehensive analysis of nitrile probe IR shifts in proteins: experiment and critical evaluation of simulations
Authors: Kirsh Jacob M. , Weaver Jared Bryce , Boxer Steven G. , Kozuch Jacek
Published: December 2023

Molecular dynamics (MD) simulations are frequently carried out for proteins to investigate the role of electrostatics in their biological function. The choice of force field (FF) can significantly alter the MD results as the simulated local electrostatic interactions lack benchmarking in the absence of appropriate experimental methods. We recently reported that the transition dipole moment (TDM) of the popular nitrile vibrational probe varies linearly with the environmental electric field, overcoming well-known hydrogen bonding (H-bonding) issues for the nitrile frequency and, thus, enabling the unambiguous measurement of electric fields in proteins (J. Am. Chem. Soc. 2022, 144 (17), 7562-7567). Herein, we utilize this new strategy to enable comparisons of experimental and simulated electric fields in protein environments. Specifically, previously determined TDM electric fields exerted onto nitrile-containing o-cyanophenylalanine residues in photoactive yellow protein are compared with MD electric fields from the fixed-charge AMBER FF and the polarizable AMOEBA FF. We observe that the electric field distributions for H-bonding nitriles are substantially affected by the choice of FF. As such, AMBER underestimates electric fields for nitriles experiencing moderate field strengths; in contrast, AMOEBA robustly recapitulates the TDM electric fields. The FF dependence of the electric fields can be partly explained by the presence of additional negative charge density along the nitrile bond axis in AMOEBA, which is due to the inclusion of higher-order multipole parameters; this in turn begets more head-on nitrile H-bonds. We conclude by discussing the implications of the FF dependence for the simulation of nitriles and proteins in general.
Leveraging Cation Exchange in InP Magic Sized Clusters to Access Coinage Metal Phosphide Nanocrystals
Authors: Eagle Forrest , Harvey Samantha , Larson Helen , Abbott Autumn , Ladd Dylan , Levine Kelsey , Toney Michael , Gamelin Daniel , Cossairt Brandi
Published: December 2023

We report the conversion of In37P20 magic sized clusters (MSCs) via cation exchange at room temperature to obtain doped InP clusters and nanocrystals, as well as Cu3-xP, Ag3-xP, and Au3-xP nanocrystals. Using a combination of spectroscopic and structural characterization, we determine that the InP clusters undergo doping with significant rearrangement of their ligand shells but only minor changes in their cores when 1 to 5 equivalents of coinage metal salt (per cluster) are added. However, when 37 equivalents of coinage metal salt are added, the MSCs fully transform both compositionally and structurally into new ultrasmall coinage metal phosphide nanocrystals with complete extrusion of indium, as determined via XPS, XRD, and PDF analysis. We further document the use of these doped InP MSCs and ultrasmall coinage metal phosphide nanocrystals for the synthesis of larger doped InP nanocrystals and a variety of coinage metal phosphide nanocrystals in the 3-30 nm size range.
Interpretation of Molecular Electron Transport in Ab Initio Many-Electron Framework Incorporating Zero-point Nuclear Motion Effects
Authors: Jelenfi Dávid P. , Tajti Attila , Szalay Péter G.
Published: December 2023

A computational methodology, founded on chemical concepts, is presented for interpreting the role of nuclear motion in the electron transport through Single-Molecule Junctions (SMJ) using many-electron ab initio quantum chemical calculations. Within this approach the electron attached states, modeling the system formed upon the arrival of an electron from the bulk, are computed at the SOS-ADC(2) level along the individual normal modes of the encapsulated molecules. The inspection of the changes in the partial charge distribution of the many-electron states allows the quantification of the electron transport and the estimation of transmission probabilities. This analysis improves the understanding of the relationship between internal motions and electron transport. Two SMJ model systems are studied for validation purposes, constructed from a conductor (BDA, benzene-1,4-diamine) and an insulator molecule (DABCO, 1,4-diazabicyclo[2.2.2]octane). The trends of the resulting transmission probabilities are in agreement with the experimental results, demonstrating the capability of the approach to distinguish between conductor and insulator type systems, thereby offering a straightforward and cost-effective tool for such classifications via quantum chemical calculations.
Computational Insights into Water Oxidation Mechanisms on Rutile SnO2(110) that Form Ozone
Authors: Zhao Lingyan , Alaufey Rayan , Wu Qin , Tang Maureen , Keith John
Published: December 2023

Electrochemical ozone production (EOP) is intriguing as a sustainable route for gen- erating powerful chemical oxidants and disinfectants, but atomic scale details of EOP mechanisms on nickel and antimony doped SnO2 (NATO) electrocatalysts have been unclear. We used computational quantum chemistry to evaluate the thermodynamic feasibility of six-electron water oxidation steps based on 1) the adsorbate evolving mech- anism (AEM) and the lattice oxygen mechanism (LOM). This work provides atomic scale insights into the atomic scale nature of tin oxide-based electrocatalysts under highly oxidizing potentials and how and why dopants would influence EOP catalysis on NATO. Importantly, we identify that EOP adsorbates are significantly stabilized by explicit hydrogen bonding networks that arise from H* and OH* intermediates that form from dissociated water molecules, likely over the entire SnO2 surface. The disso- ciated water network is essential to developing computational catalysis model for EOP that is qualitatively consistent with experimental observations.
Real-time Monitoring of Photoinduced pH-jumps by In Situ Rapid-scan EPR Spectroscopy
Authors: Johannsen Florian , Williams Lara , Chak Man Him , Drescher Malte
Published: December 2023

This work represents the first demonstration of a light-induced pH-switchable process monitored by in situ rapid-scan (RS) electron paramagnetic resonance (EPR) spectroscopy on the millisecond timescale. Here, we investigate the protonation state of an imidazoline type raical as pH sensor under visible light irradiation of a merocyanine photoacid in bulk solution. The results highlight the utility of photoacids in combination with pH-sensitive spin probes as an effective tool for real-time investigation of biochemical mechanisms regulated by changes of the pH value.
Associated Complications and survival rate after thyroid cancer operation
Authors: Hamad Mustafa , Dilshad , Saeed Ahmed Baderkhan
Published: December 2023

Background: Thyroid cancer is a common endocrine neoplasm in all parts of the world and the commonest histologic type is PTC. The Treatment of choice for this pathology is surgery and it has associated complications commonly hypocalcaemia and RLNP with specific survival rates.

Objective: To find out the incidence of associated complications of thyroid surgery with their survival rates.

Patients and Methods: We analysed data from 574 patients diagnosed with TC from 2018 to 2021, using the Kaplan-Meier method and log-rank test to determine complications of thyroid surgery and overall survival.

Results: The mean age of the patients was 41.3 (±14.1) years, there were 92(16%) patients aged >55 years and 482(84%) patients ≤ 55 years old at the time of diagnosis. Females were more affected by the female: male ratio (3.9: 1); 456 cases occurred in females (79.4%) and 118 in males (20.6%). The most common modes of presentation were neck lump in 492 (85.7%) patients and tumor size ≤4 cm in 495(86.3) patients. The commonest stage at diagnosis is stage I 494(86.1%), of the cases confined to the thyroid gland. The main surgical procedure was total thyroidectomy for 470(81.9%) patients. The common complications are hypocalcemia 70(12.6%) and 46(8.3%) developed RLN damage. The mean survival time was (55.87) months (CI = 54.86-56.88 months), but varies according to age < 55 years (58.02 months) and ≥ 55 years (44.426 months). Sex female has a better prognosis (56.540 months) while males (52.40 months). stage I mean survival was (58.79months) while a decrease in stage IV mean survival was (23.36 months).

Conclusion: The incidence of complications associated with TC surgery in our study is close to what was published elsewhere in the world with slight differences in percentages of each complication. The survival rate drops within the available ranges.
Outcome of Multilevel Anterior Cervical Discectomy and Fusion without Plating
Authors: Omar Taher , Avin , Khaleel  , Imad , Rawandozy  , Anjam , Abdulla Firas
Published: December 2023

Background: Multilevel anterior cervical discectomy and fusion (ACDF) procedure had traditionally been associated with plating, however,  the increase in cost and complications associated with plating led us to investigate results of multilevel ACDF with polyether ether ketone (PEEK) cages without plating and study complication and fusion rates.

Objective: To evaluate the clinical and radiological outcome of patients underwent multilevel Anterior Cervical Discectomy and Fusion (ACDF) using polyether ether ketone (PEEK) cage with no plating.

Patients and Methods: Sixty patients underwent multilevel Anterior Cervical Discectomy and Fusion (ACDF), Surgical approach, using Polyether Ether Ketone (PEEK) cages with synthetic bone graft material with no plating. Their mean age was 48 year. All patients were evaluated clinically and radiologically for a mean time of one year. Assessment done comparing early and late post-operative cervical spinal x-rays for cage subsidence and migration. Improvement in axial neck and radicular pain were assessed using the Visual Analogue Score (VAS). Statistical analysis was performed using the Statistical Package for Social Sciences (SPSS), A p value of ≤ 0.05 was considered statistically significant.

Results: Sixty patients underwent Anterior Cervical Discectomy with Fusion (ACDF) through Cloward approach.  F:M ratio was 1:1. Two levels were operated in 75% of patients, while in 25% three levels were operated. The majority 85% underwent operation at C5-6 level, least operated levels were C3-C4 and C6-C7 36.7% and 66.7% underwent operation at C4-C5 level. None underwent operation at C2-C3 level. There was significant improvement in axial neck pain with VAS decreasing from 6 to 2, radicular pain improved from 7 to 2. Only one patient (1.7%) showed radiological subsidence of 3 mm after 6 months of operation with no further progression, cage slippage was observed in 2 patients (3.3%) by 1 mm in both cases but no radiological progression. All patients (100%) showed good fusion.

Conclusion: Multilevel ACDF with PEEK cages without plating showed to be safe option and provided good fusion rates and clinical outcome in our patients.
Prevalence of Tuberculosis Patients Treated in Ba’qhuba Primary Health Care Centers (PHCCs)
Authors: Qader Salman , Marwah , Kamal Hameed, Nameer , Faisal Mahmood , Hiba , Khalid Abdullah Mazin
Published: December 2023

Background: Tuberculosis (TB), an infectious disease caused by Mycobacterium tuberculosis, is the leading cause of death worldwide. It can be both prevented and treated. There are two types of tuberculosis (pulmonary TB and extrapulmonary TB).

Objective: To describe the prevalence of TB cases in PHCCs that covers health services in Ba’qhuba second health sector.

Patients and Methods: A cross sectional study was conducted in Ba’qhuba second health sector by using Data of all patients (61 cases) registered in the tuberculosis unit from 1st of Jan 2021 to 1st of Jan 2023, regarding their prevalence and relapse status. The data has been analyzed using Microsoft Excel version 2019.

Results: The findings revealed 57% of patients lived in urban areas, the gender ratio was 1:2 male to female, and 26% of cases were among the 45–54 age group. The Incidence of the disease during the two years was 16.1 cases per 100,000 persons while the prevalence was 18.2 cases per 100,000 person-year, TB prevalence regarding the PHHCs was (AL-Yarmouk, Al-Gatton, Bani Saad, and Hay Al-Mustafa) was (5, 4, 2.4, and 0.32 cases per 10,000 person-year, respectively). In terms of TB type, 51% were pulmonary TB (PTB). Regarding EPTB patients 67% had symptoms. According to the sites of infection of EPTB (bones and vertebrae, other, lymph node, pleural effusion, meningitis), they were 33%, 30%, 20%, 13%, and 3%, respectively. And 85% of all patients were in category I of treatment and 15% were in category II due to relapses and 44%of them were laboratory- confirmed and 66% of relapses were pulmonary TB.

Conclusion: The prevalence of Al-Yarmouk PHCCs was the highest, almost half of the patients were suffering from Extra-pulmonary TB, while according to relapsed cases pulmonary TB cases were two time more than extra-pulmonary.
Bankruptcy of a Developer as a Socio-Economic Factor in the Implementation of the Mechanism of Legal Regulation of the Rights of Participants in Shared-Equity Construction
Authors:   Irkutsk State University, Tolstikova O. M. , Kostyunina O. V. ,   Irkutsk State University
Published: December 2023

The problems of protecting the rights and legitimate interests of participants in shared-equity construction, construction participants and investors arising as part of the of the bankruptcy procedure of the developer are considered. It is noted that there is no concept of a single legal equality of the rights of subject participating in the bankruptcy procedure. It is stated that there are no uniform terminological constructions that allow unambiguously and definitively interpreting the concepts of “participants in shared-equity construction” and “developer of shared construction”, “construction participants”, “developer as a subject of bankrupt legal relations”, taking into account the transformation of a participant in shared-equity construction into a construction participant in the bankruptcy procedure of the developer. The relevance of the research is to assess the changes made in 2018 to the Federal Law of 26.10.2002 No. 127-FZ “On Insolvency (Bankruptcy)” and not received a comprehensive analysis in the doctrine. The practical significance of the study is determined by the analysis of the problems that have arisen in connection with these changes in law enforcement practice in the implementation of legal regulation of the exercise of creditors’ rights arising from the agreement of participation in shared-equity construction, as well as the rights of creditors recognized by the Federal Law “On Insolvency (Bankruptcy)” as construction participants. Other, no less significant issues of the transfer of the rights and obligations of the developer to the acquirer – the public law company “Territorial Development Fund” are also being considered. The purpose of the fund’s activities is to promote the implementation of the state housing policy aimed at increasing guarantees for the protection of the rights and legitimate interests of citizens participating in construction (including participants in shared-equity construction, members of housing cooperatives that have claims for the transfer of residential premises, parking spaces, non–residential premises).
RELIGIOUS EDUCATION, A FAMILY, SCHOOL AND CHURCH DESIDERATUM IN POSTMODERNITY
Authors: CÎRSTEA Cosmin Iulian ,
Published: December 2023

Religious education plays an important role in the moral and psycho-emotional development of children and young people. In order to achieve a sound education of this kind, there must be close cooperation between the family, the school and the Church. If the family is the environment in which the human person is born and grows up on the foundation of the biological and cultural heritage of the parents, the school strives to place what has been nurtured in the family in the wider social context; in other words, it presents the child with the common and perennial values of society as a whole. At the same time, the Church comes to develop and direct human development in accordance with the absolute meaning of these values, which find their meaning only in a living relationship with God. Religious education and the values inculcated in the minds of children through these three institutions are opposed by the postmodern paradigm which seeks to relativise all these values, not accepting that there is a transcendent truth which generates them.
LOCUS PRAEVENTIONI MELIOR QUAM REMENDIUM. THE ICELANDIC PREVENTION MODEL IN THE FIGHT AGAINST YOUTH ADDICTIONS: ALCOHOL, TOBACCO, AND DRUGS
Authors: MASTROCOLA Francesco , CERNOIU Elena
Published: December 2023

What does prevention in adolescence refer to? Is it possible to borrow a nonfatalistic, non-monistic perspective on life, such as to lead individuals and institutions back to their historical, social, and moral responsibilities? How have Iceland’s local policies changed in the court of public opinion, and how have alcohol, tobacco, drug consumption, and abuse been cut down among young people? This work focuses on the opposition between the individual and the society, highlighting the peculiarities of a specific lexicon that adequately discerns the dominant gnoseological and epistemological categories. Sharing, communicative interdependence, sport, and primary and secondary socialization in a sui generis context showcase the empirical evidence obtained through long-term planning. Nowadays, in an even more complex, layered, and liquid cultural climate, which struggles to break away from both national state heritage and ephemeral and circumscribed public policies, it seems necessary to clarify the effectiveness and efficiency of the pioneering model of Lýðveldið Ísland by deconstructing anachronistic stereotypes. Conspicuous literature will accompany this path through a reconstruction of the most significant steps, with reflections placed on the horizon of methodological individualism that will support the observations made, opening up new interpretative switches.
SITUATION CENTER OF THE MINISTRY OF DEFENSE OF UKRAINE – A MODEL OF EARLY DETECTION AND ANALYSIS OF CRISIS SITUATIONS IN THE STATE SECURITY SECTOR
Authors: Zhyvylo Y. О.
Published: December 2023

The article examines the issue of creating and ensuring the functioning of the
situation center in the system of the Ministry of Defense of Ukraine. The necessity of creating a
specialized organizational structure, one of the main tasks of which is to respond to military cyber
threats directly under the general coordination of the National Coordination Center for Cyber Security
in cooperation with other actors in the field of cyber security.
The ways of creation and functioning of the situation center are analyzed, the list of threats
to which the separate structure (or its separate elements) and joint performance of the tasks defined
by the provisions with the Situational Center of the Armed Forces of Ukraine during the Armed Forces
respond to the crisis situations in the cyberspace of Ukraine.
In the context of constant militarization of cyberspace of the national segment, the National
Security and Defense Council of Ukraine decided to expand and further develop a single network of
situation centers and equip them with unified software and hardware that will increase decision-making efficiency at all levels of government. The reason for this growth is precisely the crisis phenomena, which become long-lasting, and management processes are transformed from “crisis prevention”
to, mainly, “crisis management”.
Under these conditions, there is a significant problem with the interaction of the network of
situational centers not only in the field of national security and defense, but also situational centers of
public authorities (reserve, mobile) on one platform in real time.
In this situation, in order to achieve interoperability, it is extremely important to systematize
uniformity in the use of special software and software and hardware to ensure interoperability, stable
and continuous operation, testing, configuration and performance monitoring in decision making and
monitoring.
It is obvious that the State Service for Special Communications and Information Protection
of Ukraine will play one of the key roles in the process of expanding and increasing the capacity of
the network of situational centers. It is becoming clear that such centers should be integrated into
a single secure network, with the ability to quickly collect information, analyze it and make critical
decisions for the state.
STATECRAFT AND PATRIOTISM AS NECESSARY PRECONDITIONS FOR PROFESSIONALISM OF PUBLIC SERVANT
Authors: Oleshko O. M.
Published: December 2023

Аnnotation. The article analyzes the concepts of “patriotism” and “statecraft”, including in
the context of the genesis of their formation and the identification of these phenomena with the
institution of public service in Ukraine.
The role of a component of patriotism and statesmanship in forming a holistic picture of
the professionalism of public servants, local self-government officials, including judges, prosecutors,
military, police officers, and representatives of diplomatic services is assessed. The ethical, legal, and
value aspects of the factor of national-patriotic consciousness were considered, and it was proved
that patriotism is a necessary and fundamental component of the professionalism of public servant.
The article also substantiates that patriotism and statecraft are fundamental components
of the professionalism of public servant, regardless of the level of his position, and national-patriotic
education is a necessary component of state policy.
It should be noted that the ways of increasing the level of effectiveness of national-patriotic
education require a presence of improved approaches, which should be based on an axiological approach.
National-patriotic consciousness is an integral component of a person’s worldview, and the worldview is
formed precisely on the values that are instilled in person, which it takes into its personal moral and ethical
arsenal. Awareness of universal, as well as national values, a deep understanding of their essence – this
should be the basis of national-patriotic education of an individual, a citizen of Ukraine.
Going back to the factor of national-patriotic consciousness of public servants, it is worth
to note that this factor should be obtained primarily as an important element in the formation of professional ethics of an official. This factor should not be neglected during competitive selection for
public service positions at any level.
It is also necessary to pay attention to how the future employee skillfully mastered the state
language while performing official duties and beyond.
It is also worth considering of how a candidate for a position in a public body gets acquainted
with the cultural and historical values of the Ukrainian people. As an option, it is possible to consider a
possibility of introducing an additional exam for future public servants, meaning an exam on general
issues of the history and cultural studies of Ukraine. A similar practice exists in democratic countries;
it is advisable to investigate the issue of its application in Ukraine as well.
DIGITAL TECHNOLOGIES IN OPTIMIZATION OF THE BUDGET PROCESS: BEST INTERNATIONAL EXPERIENCE AND CONCLUSIONS FOR UKRAINE
Authors: Basiuk O. P.
Published: December 2023

This article is a continuation of a series of articles devoted to research on
the global practice of digitalization in the field of public finance, as well as the potential for applying
promising digital technologies in this area. In this article, the author conducts research on foreign
experience of digital technologies in the budget process and based on the results, offers a conceptual
model as the basis for the digital transformation of public finances in Ukraine. As the part of this
research, the author has established that an important element of the budget process is a financial
control, which ensures the functioning efficiency of the state budget system and is a necessary and
mandatory procedure that accompanies all stages of the budget process, and technological support
of budget control procedures in the context of optimization of legal regulation of the budget process in
Ukraine, taking into account the experience of European countries, is the most relevant and promising.
The automated information systems, used for optimization of budgeting process in Spain
(systems Adenda, ATENEA, CANOA, BÁSICAL and CICEP.red), France (project Chorus and Chorus
Pro), local solutions in Belgium, Germany and Great Britain, and also domestic experience on the
example of AIS “LOGICA” were analyzed in order to research foreign experience.
Based on the existing world experience, as well as the level of development and use of
modern digital technology, the author has formulated recommendations for improving the current
practice of forming and implementing a budget policy and the budget process.