Related Structures Research Articles

Layered NaBa2M3Q3(Q2) (M = Cu or Ag; Q = S or Se) Chalcogenides and Local Ordering in Their Mixed-Anion Compositions.

Three new NaBa2M3Q3(Q2) (M = Ag or Cu; Q = S or Se) chalcogenides were prepared by using solid-state methods and structurally characterized by using single-crystal X-ray diffraction. NaBa2Ag3Se3(Se2) and NaBa2Cu3Se3(Se2) crystallize in monoclinic space group C2/m and have a two-dimensional structure composed of edge-sharing MSe4/4 tetrahedra separated by Na+ and Ba2+ cations, along with (Se2)2- dimers at the center of the spacings between [M3Se3]3- slabs. NaBa2Ag3S3(S2) adopts a related structure with space group C2/m but has additional, crystallographically distinct Ag atoms in the [Ag3S3]3- layer that are linearly coordinated. NaBa2Ag3Se3(Se2) and NaBa2Ag3S3(S2) have indirect band gaps measured to be 1.2 and 1.9 eV, respectively, which is supported by band structures calculated using density functional theory. Mixed-anion NaBa2Cu3Se5-xSx compositions were prepared to probe the presence of anion ordering and heteronuclear (S-Se)2- dimers. Structural analyses of the sulfoselenides indicate that selenium preferentially occupies the Q-Q dimer sites, while Raman spectroscopy reveals a mixture of (S2), (Se2), and heteronuclear (S-Se) units in the sulfur-rich products. The local ordering of the chalcogens is rationalized using simple bonding concepts and adds to a growing framework for understanding ordering phenomena in mixed-anion systems.

Acute radiation morbidities and dosimetric evaluation of DARS structures: Results from the phase III randomized SWOAR trial.

TPS149 Background: The SWOAR is a phase III trial (ClinicalTrials.gov ID NCT05187091) evaluating sparing of dysphagia/aspiration related structures (DARS) & submandibular gland by IMRT. Methods: Patients with T1-4, N0-3, M0 of oropharynx, larynx and hypopharynx treated with radical RT were randomized to arm A (standard IMRT) or arm B (DARS IMRT) in 1:1 manner. Treatment allocation was done based on T stage, concurrent chemotherapy use (weekly 40mg/m2) & subsite. A10-point improvement in MD Anderson Dysphagia Inventory (MDADI) composite score (primary end point of study) at 6 months post RT with SD of 17, power as 90% and two-sided alpha of 5% estimated sample size. SIB IMRT delivered dose of 66Gy (gross disease+0.5cm), 54Gy (gross disease+1cms+regional lymphatics) in 30 fractions. Acute radiation morbidities were scored by RTOG scoring criteria. Aspiration prevention assessment was done by PAS measured by FEES. Results: A total of 166 patients till date have been enrolled, 81 in Arm A & 85 in Arm B. Median age was 58 years, 73.4% had oropharyngeal primary, 89% had stage III-IV & received concurrent chemotherapy. Median composite MDADI scores pre-RT in Arm A was 70.5 (IQR 56.8-75.8) & 69.5 (56.8-75.8) in arm B. Post-RT median score dropped to 54.2 (48.8-60) in arm A & 54.8 (51.6-65.3) in arm B. Reduction in MDADI score pre & post RT in arm A was median 11.1 (0-21) & arm B was 7.9 (0-20) (p=0.28). Pre RT-PAS score was similar in both arms 1 (IOR 1-2), post-RT PAS in arm A was 1 (1-2) & arm B was 1 (1-1). Median of mean dose to SCM was 56.2Gy (46.8Gy-61.2Gy) vs 48.9Gy (36Gy-57.6Gy) p<0.003, MCM 58.5Gy (52.7Gy-63.1Gy) vs 56.2Gy (47.8-63.6) p=0.11, ICM 48.5Gy (46.8Gy-57.7Gy) vs 37.8Gy (26.5-62.4) p<0.001, base of tongue 60.5Gy (53.9Gy-64.3Gy) vs 53.9Gy (40.2Gy-62.4Gy) p=0.001,supraglottic larynx 57.7Gy (49.2Gy-64.4Gy) vs 60.5Gy (46.7-64.6) p=0.63, larynx 46.0Gy(42.4Gy-53.7Gy) vs 28.3Gy (21.5Gy-49Gy) p<0.001, cricopharyngeus 46.0Gy(43.6Gy-49.9Gy) vs 32.6Gy (27.3Gy-47Gy) p<0.001, esophageal inlet 44.6Gy (41.3Gy-47.9Gy) vs 27.2Gy (22.8Gy-39.1Gy) p<0.001, contralateral submandibular gland 52.8Gy (48.5Gy-57.2Gy) vs 40.4Gy (37.3-49.6) p<0.001, all arm A vs arm B respectively. Acute grade 3 occurred in 68.4% in arm A & 54.4% arm B, p=0.07. Acute grade 3 mucositis developed in 34.2% in arm A vs 16.7% arm B, p=0.009. Conclusions: Swallowing-sparing IMRT significantly reduced dose to contralateral submandibular gland & all the DARS structures (except middle constrictor muscle & supra glottic larynx). Dosimetric advantage gained by delivery of Swallowing-sparing IMRT resulted in significant reduction in development of acute grade III mucositis & showed a trend towards reduction in all acute grade III toxicities. Clinical trial information: NCT05187091 .

HIV Infection and Exposure Increases Cariogenic Taxa, Reduces Taxonomic Turnover, and Homogenizes Spatial Differentiation for the Supragingival Microbiome.

The oral microbiome comprises distinct microbial communities that colonize diverse ecological niches across the oral cavity, the composition of which are influenced by nutrient and substrate availability, host genetics, diet, behavior, age, and other diverse host and environmental factors. Unlike other densely populated human-associated microbial ecosystems (e.g., gut, urogenital), the oral microbiome is regularly and directly exposed to the external environment and is therefore likely less stable over time. Cross sectional studies of the oral microbiome capture a glimpse of this temporal dynamism, yet a full appreciation of the relative stability, robusticity, and spatial structure of the oral environment is necessary to understand the role of microbial communities in promoting health or disease. Here we investigate the spatial and temporal stability of the oral microbiome over three sampling time points in the context of HIV infection and exposure. Individual teeth were sampled from a cohort of 565 Nigerian children with varying levels of tooth decay severity (i.e., caries disease). We collected 1,960 supragingival plaque samples and characterized the oral microbiome using a metataxonomic approach targeting an approximately 478 bp region of the bacterial rpoC gene. We found that both infection and exposure to HIV have significant effects on the stability of the supragingival plaque microbiome at both the spatial and temporal scale. Specifically, we detect (1) significantly lower taxonomic turnover of the oral community among exposed and infected children compared to unexposed children, (2) we find that HIV infection homogenizes the oral community across the anterior and posterior dentition, and (3) that impaired immunity (i.e., low CD4 count) and low taxonomic turnover over time in children living with HIV is associated with higher frequency of cariogenic taxa including Streptococcus mutans. Our results document substantial community fluctuations over time in children unexposed to HIV independent of oral health status. This suggests that the oral community, under typical conditions, rapidly adapts to environmental perturbations to maintain homeostasis and that long-term taxonomic rigidity is a signal of community dysfunction, potentially leading to a higher incidence of oral disease including caries.

Two-mode weakly linear systems of fuzzy relation equations: Structures of solutions, computation methods, and applications

The problem of aggregating large fuzzy relational structures is of major importance. One of the main issues is seeking a simpler fuzzy relational structure, while keeping the structure properties of the original fuzzy relational structure as much as possible. This paper covers the mathematical foundations of the described problem, and deals with the solvability issues of two-mode weakly linear systems over complete residuated lattices. Within these systems, our objective is to identify a pair of unknown fuzzy relations that are present on both sides of the equation or inequality. We provide a characterization of the set of all pairs of fuzzy relations that are solutions to two-mode weakly linear systems to a desired degree, and develop an algorithm to compute the greatest such pair. We also present an algorithm to determine a pair that solves a two-mode weakly linear system to a given extent, such that each component is a fuzzy preorder (resp. fuzzy equivalence). Ultimately, we demonstrate the application aspects of aggregating fuzzy relational structures.

Experimental and theoretical analysis of flexural performance for EPCFA-CSP novel composite structure

The article proposes a novel composite structure, namely the Elastic Polyurethane Coal Fly Ash Corrugated Steel Plate (EPCFA-CSP). One specimen consisting solely of corrugated steel plate and seven composite structure specimens were designed to investigate the bending behavior of the EPCFA-CSP composite structure through four-point bending tests. The results indicate that incorporating mushroom-shaped steel pin shear keys into the combination of EPCFA and CSP yields the most favorable effect. With an increase in structural layer thickness from 30 mm to 50 mm, when the mushroom-shaped steel pin shear key contributes to the stress distribution within the composite structure, both bending stiffness and ultimate load of the composite structure specimen increases by 150.35 % and 63.93 %, respectively. Specimen EPCFA-(50)-CSP-II achieves a flexural stiffness of 89.40 kN/mm, a cracking load of 187.7 kN, and an ultimate load of 205.4 kN. Finally, based on experimental results, a deflection correction formula considering the reduction factor due to combination effects was derived to correct deflections at characteristic points accurately. This formula is applicable at approximately 0.6 times the ultimate load, and calculations using this formula yield ratios between calculated deflections and experimental deflections ranging from 0.88 to 0.97. This demonstrates its effectiveness in correcting deflections and provides valuable insights for designing related composite structures.

Differentially Private Client Selection and Resource Allocation in Federated Learning for Medical Applications Using Graph Neural Networks.

Federated learning (FL) has emerged as a pivotal paradigm for training machine learning models across decentralized devices while maintaining data privacy. In the healthcare domain, FL enables collaborative training among diverse medical devices and institutions, enhancing model robustness and generalizability without compromising patient privacy. In this paper, we propose DPS-GAT, a novel approach integrating graph attention networks (GATs) with differentially private client selection and resource allocation strategies in FL. Our methodology addresses the challenges of data heterogeneity and limited communication resources inherent in medical applications. By employing graph neural networks (GNNs), we effectively capture the relational structures among clients, optimizing the selection process and ensuring efficient resource distribution. Differential privacy mechanisms are incorporated, to safeguard sensitive information throughout the training process. Our extensive experiments, based on the Regensburg pediatric appendicitis open dataset, demonstrated the superiority of our approach, in terms of model accuracy, privacy preservation, and resource efficiency, compared to traditional FL methods. The ability of DPS-GAT to maintain a high and stable number of client selections across various rounds and differential privacy budgets has significant practical implications, indicating that FL systems can achieve strong privacy guarantees without compromising client engagement and model performance. This balance is essential for real-world applications where both privacy and performance are paramount. This study suggests a promising direction for more secure and efficient FL medical applications, which could improve patient care through enhanced predictive models and collaborative data utilization.

Identification and Functional Analysis of Novel Long Intergenic RNA in Chicken Macrophages Infected with Avian Pathogenic Escherichia coli.

Avian pathogenic E. coli (APEC), a widespread bacterium, results in serious economic losses to the poultry industry annually, and it poses a threat to human health due to the contaminated retail poultry meat and eggs. Recently, it has been demonstrated that long non-coding RNAs played important roles in regulating gene expression and the animal immune response. This study aimed to systematically explore the function of the novel long intergenic non-coding transcript, lincRNA-73240, upon APEC infection. A bioinformatics analysis indicated that lincRNA-73240 had no coding ability and a relative stable secondary structure with multiple hairpin rings. Moreover, the RT-qPCR results showed that lincRNA-73240 was highly expressed in lungs, heart, liver, spleen, cecum tonsils, thymus, ileum, bursa of Fabricius, harderian gland, and muscles in comparison to the cerebrum. Additionally, overexpression of lincRNA-73240 can promote the expression levels of inflammation, apoptosis, autophagy, and oxidative stress-related genes, as well as the production of reactive oxygen species (ROS), malondialdehyde (MDA), and nitric oxide (NO) upon APEC infection, which lead to cellular injury and apoptosis. These findings collectively establish a foundation for the study of the biological function of chicken lincRNA-73240 and provide a theoretical basis for further research on the molecular mechanisms of the chicken immune response.

Towards a Warm Holographic Equation of State by an Einstein–Maxwell-Dilaton Model

The holographic Einstein–Maxwell-dilaton model is employed to map state-of-the-art lattice QCD thermodynamics data from the temperature (T) axis towards the baryon–chemical potential (μB) axis and aims to gain a warm equation of state (EoS) of deconfined QCD matter which can be supplemented with a cool and confined part suitable for subsequent compact (neutron) star (merger) investigations. The model exhibits a critical end point (CEP) at TCEP=O(100) MeV and μBCEP=500…700 MeV with an emerging first-order phase transition (FOPT) curve which extends to large values of μB without approaching the μB axis. We consider the impact and peculiarities of the related phase structure on the EoS for the employed dilaton potential and dynamical coupling parameterizations. These seem to prevent the design of an overall trustable EoS without recourse to hybrid constructions.

Diaphragmatic muscle dysfunction associated with artificial mechanical ventilation: a narrative review of the literature

Mechanical ventilation is a respiratory support therapy that can cause diaphragm muscle injury and induce dysfunction, which is associated with prolonged ventilation, weaning failure and mortality. Protecting the diaphragm during ventilation requires the use of tools to monitor diaphragmatic effort. The aim of this review was to address current and relevant elements about the pathophysiology of diaphragmatic function in ventilated patients. For this purpose, a narrative review of the literature available in Google Scholar, Pumed/Medline, regional SciELO, and academic Google was carried out under the terms: diaphragmatic function-diaphragmatic function in ventilated patients/diaphragmatic ultrasound in ventilated patients pathophysiology/ diaphragmatic function and others. Fundamental theoretical contents on the clinic of diaphragmatic muscle dysfunction, its relationship with artificial ventilation and related structures, such as the lung, are addressed. It is concluded that the diaphragm represents the main muscle involved in respiration and diaphragmatic muscle dysfunction represents a frequent complication in critically ill patients. Diaphragmatic ultrasound is a tool that aids decision making on artificial ventilation, potentially reduces the duration of respiratory support and associated complications

Coderived and contraderived categories of locally presentable abelian DG-categories

The concept of an abelian DG-category, introduced by the first-named author in Positselski (Exact DG-categories and fully faithful triangulated inclusion functors. arXiv:2110.08237 [math.CT]), unites the notions of abelian categories and (curved) DG-modules in a common framework. In this paper we consider coderived and contraderived categories in the sense of Becker. Generalizing some constructions and results from the preceding papers by Becker (Adv Math 254:187–232, 2014. arXiv:1205.4473 [math.CT]) and by the present authors (Positselski and Št’ovíček in J Pure Appl Algebra 226(#4):106883, 2022. arXiv:2101.10797 [math.CT]), we define the contraderived category of a locally presentable abelian DG-category B\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\ extbf{B}$$\\end{document} with enough projective objects and the coderived category of a Grothendieck abelian DG-category A\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\ extbf{A}$$\\end{document}. We construct the related abelian model category structures and show that the resulting exotic derived categories are well-generated. Then we specialize to the case of a locally coherent Grothendieck abelian DG-category A\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\ extbf{A}$$\\end{document}, and prove that its coderived category is compactly generated by the absolute derived category of finitely presentable objects of A\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\ extbf{A}$$\\end{document}, thus generalizing a result from the second-named author’s preprint (Št’ovíček in On purity and applications to coderived and singularity categories. arXiv:1412.1615 [math.CT]). In particular, the homotopy category of graded-injective left DG-modules over a DG-ring with a left coherent underlying graded ring is compactly generated by the absolute derived category of DG-modules with finitely presentable underlying graded modules. We also describe compact generators of the coderived categories of quasi-coherent matrix factorizations over coherent schemes.

A Computed Tomography (CT)-Based Observational Study of Anatomical Variations in the Sphenoid Sinus: Implications for Surgical Planning and Patient Outcomes.

The sphenoid sinus (SS), a paired paranasal sinus located within the sphenoid bone, is crucial in various physiological and pathological processes. Its anatomical variations are of significant interest in clinical practice, particularly in otolaryngology, neurosurgery, and radiology. This study aims to determine the anatomical variations of the SS and related structures using computed tomography (CT). An observational study was conducted at a tertiary care center. The study included 300 patients aged 7-70 who underwent CT brain scans. Exclusions included prior sinonasal surgeries, tumors, nasal polyposis, recurrent pituitary lesions, head trauma, and past orbital or cranial surgeries.Three-dimensional reconstructions assessed SS dimensions, pneumatization types, and variations in the internal carotid artery and optic nerve. A study on the types of SSs revealed that the reseller type is the most common, accounting for 45% of cases (135 instances). The sellar type accounts for 36% (110 instances), while the conchal type is the least common, observed in 18.33% of cases (55 instances). A significant association between the SS type and variations between neurovascular structures was seen, which was confirmed using chi-square tests. There was a statistically significant relationship between carotid artery variations and SS,with the normal course being predominant at 200individuals (73.33%). Approximately 40 cases(13.33%) present with dehiscence through the sinus, while 30 individuals (10%) show close proximity. Other, less common variations are observed in 10 patients (3.33%). Optic nerve variationsdisplayed distinct frequencies, with the normal course prevailing in 250 cases (83.33%). Approximately 30cases (10%) exhibit close proximity to surrounding structures, while 15 cases (5%) present with dehiscence through the sinus. Other less common optic nerve variations are observed in five patients (1.67%). Comprehensive knowledge of SS anatomy through CT scans is essential for enhancing surgical outcomes and ensuring patient safety.

Exploring the Impact of IT Governance Mechanisms on IT Agility

ABSTRACT As Information Technology (IT) becomes more integral, the importance of governance and the need to adapt IT to respond to environmental changes and opportunities increases. This study analyzes the impact of IT governance relational mechanisms, processes, and structures on IT agility. A practitioner focus group and survey shows that only relational governance mechanisms have a significant positive impact on IT agility. We discuss the implications for practitioners and researchers interested in IT governance and agility.

Determinantal point process attention over grid cell code supports out of distribution generalization.

Deep neural networks have made tremendous gains in emulating human-like intelligence, and have been used increasingly as ways of understanding how the brain may solve the complex computational problems on which this relies. However, these still fall short of, and therefore fail to provide insight into how the brain supports strong forms of generalization of which humans are capable. One such case is out-of-distribution (OOD) generalization - successful performance on test examples that lie outside the distribution of the training set. Here, we identify properties of processing in the brain that may contribute to this ability. We describe a two-part algorithm that draws on specific features of neural computation to achieve OOD generalization, and provide a proof of concept by evaluating performance on two challenging cognitive tasks. First we draw on the fact that the mammalian brain represents metric spaces using grid cell code (e.g., in the entorhinal cortex): abstract representations of relational structure, organized in recurring motifs that cover the representational space. Second, we propose an attentional mechanism that operates over the grid cell code using determinantal point process (DPP), that we call DPP attention (DPP-A) - a transformation that ensures maximum sparseness in the coverage of that space. We show that a loss function that combines standard task-optimized error with DPP-A can exploit the recurring motifs in the grid cell code, and can be integrated with common architectures to achieve strong OOD generalization performance on analogy and arithmetic tasks. This provides both an interpretation of how the grid cell code in the mammalian brain may contribute to generalization performance, and at the same time a potential means for improving such capabilities in artificial neural networks.

CULINARY ACTIVITY AT THE CENTER OF THE TRILOGY

This article proceeds from a survey which aims to examine the social dynamics which structure the cooking activity in the socio-cultural area of Agonlin in the center-east of Benin and to bring out the trilogical relationship where the cultural, the vital and the economic are interrelated. Traditionally, cooking is a cultural activity that structurally differentiates communities through symbolic food offers which respond to social, spatial, temporal, and biological norms. It is at the center of other activities for which the purpose is to obtain food and integrates the system of values by ensuring the functions of medicalization and structuring of social relations. The socioculturality of cooking shapes the diet and constructs the social and cultural identities of this communitys members. With socio-economic changes, homo oeconomicus has rationally removed the cultural and spatial barriers of cooking, making it an activity of production of goods and services for commercial purposes where dishes are now monetized. We are witnessing a patrimonialization of traditional foods which positions the culinary activity in an economic sphere. This monetization of the culinary offer has impacted the societys way of life.

Research on group decision optimization and influence analysis in social network based on machine learning

With the rapid development of online social networks, the research on group decision-making in social networks has attracted extensive attention. Social networks facilitate interaction and behavior between individuals, businesses, and organizations. However, traditional group decision-making methods often ignore the social relationships between group members and fail to fully consider the impact of these relationships on subgroup division. In this work, we propose a novel model approach that combines graph neural networks and deep learning techniques to capture and analyze complex relational structures in social networks. The model uses node features and edge features to optimize the group decision-making process and effectively evaluate the influence between individuals through multi-layer network embedding and aggregation operations. Experimental analysis results show that the proposed method performs well in improving the accuracy and efficiency of decision-making, and significantly improves the quality of decision-making.

Verification and validation of electrostatic turbulence simulation for numerical Lie transform code

Abstract This paper reports the verification and validation of a new gyrokinetic (GK) code, numerical Lie transform (NLT), for electrostatic turbulence simulation in tokamak plasmas. Based on the standard cyclone base case (CBC), NLT has been verified against two typical GK codes, GK toroidal code (GTC) and GK numerical experiment of tokamak, by simulating the ion temperature gradient mode and trapped electron mode. The linear dispersion relation and mode structure agree well among all these codes. In nonlinear simulation, the time evolution of ion heat diffusivity obtained from NLT is consistent with the GTC results. Furthermore, utilizing experimental equilibria with obvious turbulence features from HL-2A shot #22388, the validation of NLT for real tokamak simulation has been carried out. The profiles of ion turbulent thermal diffusivity calculated by NLT match well with experimental results.

THE CONTEMPORARY POLITICAL SECURITY ANALYTICS: «ORDINARY» APPROACHES TO THE FORMATION OF PUBLIC EXPERT CONTENT

The article is devoted to the basics of public perception of the political security of the state in the conditions of a full-scale invasion of modern Russia into Ukraine. The purpose of the study is to establish the specifics of the analysis of communication threats to modern political security in the public sphere. The significance of “ordinary” or “everyday” approaches to political-security analysis and production of political-security content is characterized. It was emphasized that the “retrospective approach” or “method of historical analogies” in the situational dimension involves comparing the security message or the security crisis situation as a whole with certain historical events of the past. The behavior of the subjects (actors) of the retrospective analysis, who risk drawing the wrong conclusion and incorrectly reflecting the real world, is analyzed. The principles of commenting on the political and security situation based on taking into account a relatively narrow range of facts and circumstances are revealed. The factors of preparation for various outcomes of the development of events and increased preparedness for unexpected situations have been clarified. The guidelines for fostering a culture of “experimentation” and continuous improvement, which is especially important in the context of expert protection of business processes from potential political threats, are revealed. Security analytics ecosystems and the integration of open data observations have been proven to improve the effectiveness of security analysis. Networked horizontal communication and data sharing “ecosystems” between related non-governmental expert-analytical structures have been found to focus on understanding and using social and organizational networks to identify potential threats and opportunities for cooperation. It is substantiated that in the production of secure analytical content it is important to apply the principles of flexible project management. It was established that the possibilities of increasing the effectiveness of retrospective analytics appear on the basis of the selection of historical analogies according to the parameters of the functional conditions. It was found that analysts try to assess security events from the side of a “distant observer” based on a “backward” approach. It was concluded that an important means of discrediting informational “throws” of the enemy is an asymmetric communication action (action) based on the formation of the agenda.

Revisiting the Most Stable Structures of the Benzene Dimer.

The benzene dimer (BD) is an archetypal model of π∙∙∙π and C-H∙∙∙π noncovalent interactions as they occur in its cofacial and perpendicular arrangements, respectively. The enthalpic stabilization of the related BD structures has been debated for a long time and is revisited here. The revisit is based on results of computations that apply the coupled-cluster theory with singles, doubles and perturbative triples [CCSD(T)] together with large basis sets and extrapolate results to the complete basis set (CBS) limit in order to accurately characterize the three most important stationary points of the intermolecular interaction energy (ΔE) surface of the BD, which correspond to the tilted T-shaped (TT), fully symmetric T-shaped (FT) and slipped-parallel (SP) structures. In the optimal geometries obtained by searching extensive sets of the CCSD(T)/CBS ΔE data of the TT, FT and SP arrangements, the resulting ΔE values were -11.84, -11.34 and -11.21 kJ/mol, respectively. The intrinsic strength of the intermolecular bonding in these configurations was evaluated by analyzing the distance dependence of the CCSD(T)/CBS ΔE data over wide ranges of intermonomer separations. In this way, regions of the relative distances that favor BD structures with either π∙∙∙π or C-H∙∙∙π interactions were found and discussed in a broader context.

Retrospective epidemiological study over 8‐year period on zygomatic complex fractures: A single centre experience

AbstractObjectivesThe purpose of this study was to do a retrospective analysis of patients with zygomatic fractures who were treated at the Department of Maxillofacial Surgery, Regional University Hospital of Perugia, Italy, between 2016 and 2023.Materials and MethodsPatients were evaluated based on various parameters including age, sex, aetiology, symptoms, comorbidity, clinical findings, zygomatic fracture type, other facial fractures, treatment, waiting time before the operation, complications and sequelae. In the period described, we had 123 cases of zygomatic fractures requiring surgical intervention.ResultsAmong the patients, 101 were male (82.1%) and 22 were female (17.9%). The average age of the patients was 48.65 years (ranging from 7 to 94 years).The leading cause of these fractures was sports‐related injury (n = 32; 26.01%), and isolated zygomatic bone fractures were the most frequent (72.43%). The most common clinical signs and symptoms were pain, depression of the facial profile, difficulty in chewing, limitation of the buccal opening, difficulty in protrusion movements and mandibular lateralization. Ninety‐six per cent of patients underwent surgery under general anaesthesia, with open reduction and internal fixation.ConclusionsThe successful and effective management of zygomatic fractures requires a solid understanding of its anatomy, pathophysiology and related biomechanical structures and forces. The continuous research in epidemiology, aetiology, materials and techniques will further refine our treatments which are nowadays more and more customized according to the type of trauma.

Carbonyl Chemistry for Advanced Electrochemical Energy Storage Systems.

On the basis of the sustainable concept, organic compounds and carbon materials both mainly composed of light C element have been regarded as powerful candidates for advanced electrochemical energy storage (EES) systems, due to theie merits of low cost, eco-friendliness, renewability, and structural versatility. It is investigated that the carbonyl functionality as the most common constituent part serves a crucial role, which manifests respective different mechanisms in the various aspects of EES systems. Notably, a systematical review about the concept and progress for carbonyl chemistry is beneficial for ensuring in-depth comprehending of carbonyl functionality. Hence, a comprehensive review about carbonyl chemistry has been summarized based on state-of-the-art developments. Moreover, the working principles and fundamental properties of the carbonyl unit have been discussed, which has been generalized in three aspects, including redox activity, the interaction effect, and compensation characteristic. Meanwhile, the pivotal characterization technologies have also been illustrated for purposefully studying the related structure, redox mechanism, and electrochemical performance to profitably understand the carbonyl chemistry. Finally, the current challenges and promising directions are concluded, aiming to afford significant guidance for the optimal utilization of carbonyl moiety and propel practicality in EES systems.