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Urbanization has amplified the importance of three‐dimensional structures in urban environments for a wide range of phenomena that are of significant interest to diverse stakeholders. With the growing availability of 3D urban data, numerous studies have focused on developing visual analysis techniques tailored to the unique characteristics of urban environments. However, incorporating the third dimension into visual analytics introduces additional challenges in designing effective visual tools to tackle urban data's diverse complexities. In this paper, we present a survey on visual analytics of 3D urban data. Our work characterizes published works along three main dimensions (why, what, and how), considering use cases, analysis tasks, data, visualizations, and interactions. We provide a fine‐grained categorization of published works from visualization journals and conferences, as well as from a myriad of urban domains, including urban planning, architecture, and engineering. By incorporating perspectives from both urban and visualization experts, we identify literature gaps, motivate visualization researchers to understand challenges and opportunities, and indicate future research directions. [ABSTRACT FROM AUTHOR]

Fire can change gallery forest vegetation structure, thereby altering nutrient fluxes between terrestrial and aquatic ecosystems. In Brazilian savannas, which are fire‐prone ecosystems, the fire regime is changing due to human activities such as converting native vegetation to farmland and urban areas. Uncontrolled wildfires in these savannas can reach gallery forests, which are more sensitive to fire impacts, leading to concerns about the effects of fire on gallery forest vegetation structure and freshwater ecosystems. We analysed the relationships between fire severity (the degree to which the fire has changed an area), percentage of burned area, variation in precipitation with gallery forest and savanna vegetation structure recovery and input of nutrients (NH4, NO2−, NO3− and PO43) to streams for 16 months after a fire event in five watersheds associated with small streams. One year after the fire, vegetation recovery (NDVI) was lower in gallery forest areas than in savanna woodlands, despite the more severe fires in savannas. The short‐term effects of fire on gallery forest vegetation included increased nitrate concentrations in streams, which were also influenced by increased precipitation and the extent of the burned area. The nutrient inputs into the stream stabilized within 1 year. However, gallery forest vegetation did not fully recover at that time and may continue to alter the functioning of the aquatic ecosystem. Together, these results demonstrate the need for an integrated fire management plan that considers both gallery forests and the surrounding savannas in the landscape to address consequences to aquatic ecosystems. [ABSTRACT FROM AUTHOR]

Noise is one of the primary quality‐of‐life issues in urban environments. In addition to annoyance, noise negatively impacts public health and educational performance. While low‐cost sensors can be deployed to monitor ambient noise levels at high temporal resolutions, the amount of data they produce and the complexity of these data pose significant analytical challenges. One way to address these challenges is through machine listening techniques, which are used to extract features in attempts to classify the source of noise and understand temporal patterns of a city's noise situation. However, the overwhelming number of noise sources in the urban environment and the scarcity of labeled data makes it nearly impossible to create classification models with large enough vocabularies that capture the true dynamism of urban soundscapes. In this paper, we first identify a set of requirements in the yet unexplored domain of urban soundscape exploration. To satisfy the requirements and tackle the identified challenges, we propose Urban Rhapsody, a framework that combines state‐of‐the‐art audio representation, machine learning and visual analytics to allow users to interactively create classification models, understand noise patterns of a city, and quickly retrieve and label audio excerpts in order to create a large high‐precision annotated database of urban sound recordings. We demonstrate the tool's utility through case studies performed by domain experts using data generated over the five‐year deployment of a one‐of‐a‐kind sensor network in New York City. [ABSTRACT FROM AUTHOR]

Slip-induced falls are a growing health concern for older adults, and near-fall events are associated with an increased risk of falling. To detect older adults at a high risk of slip-related falls, this study aimed to develop models for near-fall event detection based on accelerometry data collected by body-fixed sensors. Thirty-four healthy older adults who experienced 24 laboratory-induced slips were included. The slip outcomes were first identified as loss of balance (LOB) and no LOB (NLOB), and then the kinematic measures were compared between these two outcomes. Next, all the slip trials were split into a training set (90%) and a test set (10%) at sample level. The training set was used to train both machine learning models (n = 2) and deep learning models (n = 2), and the test set was used to evaluate the performance of each model. Our results indicated that the deep learning models showed higher accuracy for both LOB (>64%) and NLOB (>90%) classifications than the machine learning models. Among all the models, the Inception model showed the highest classification accuracy (87.5%) and the largest area under the receiver operating characteristic curve (AUC), indicating that the model is an effective method for near-fall (LOB) detection. Our approach can be helpful in identifying individuals at the risk of slip-related falls before they experience an actual fall. [ABSTRACT FROM AUTHOR]

Popliteal artery aneurysms are the most frequent type of peripheral aneurysm, accounting for 85% of the all of these aneurysms. Usually asymptomatic, they are generally diagnosed during clinical examination. Incidence is higher among males and seniors. They are bilateral in 50% of the cases and 60% are associated with abdominal aortic aneurysms. This paper describes a 72-year-old male patient who presented with two bilateral pulsatile masses, one in each popliteal region, was otherwise asymptomatic, and had a history of hypertension and dyslipidemia. Clinical examination and ultrasound imaging confirmed a diagnosis of bilateral aneurysms of the popliteal arteries. Popliteal artery aneurysms can be treated with open bypass surgery, with or without aneurysm resection, or with endovascular surgery. This Therapeutic Challenge discusses these possibilities. [ABSTRACT FROM AUTHOR]

Abstract: Advances in technology coupled with the availability of low‐cost sensors have resulted in the continuous generation of large time series from several sources. In order to visually explore and compare these time series at different scales, analysts need to execute online analytical processing (OLAP) queries that include constraints and group‐by's at multiple temporal hierarchies. Effective visual analysis requires these queries to be interactive. However, while existing OLAP cube‐based structures can support interactive query rates, the exponential memory requirement to materialize the data cube is often unsuitable for large data sets. Moreover, none of the recent space‐efficient cube data structures allow for updates. Thus, the cube must be re‐computed whenever there is new data, making them impractical in a streaming scenario. We propose Time Lattice, a memory‐efficient data structure that makes use of the implicit temporal hierarchy to enable interactive OLAP queries over large time series. Time Lattice is a subset of a fully materialized cube and is designed to handle fast updates and streaming data. We perform an experimental evaluation which shows that the space efficiency of the data structure does not hamper its performance when compared to the state of the art. In collaboration with signal processing and acoustics research scientists, we use the Time Lattice data structure to design the Noise Profiler, a web‐based visualization framework that supports the analysis of noise from cities. We demonstrate the utility of Noise Profiler through a set of case studies. [ABSTRACT FROM AUTHOR]

The motivation of this work was to probe whether coordination of esculetin to cobalt(III) could lead to a complex with the required properties to function as a redox-activated drug delivery platform, selective for hypoxic environments. The complex [Co(esc)(py2en)]ClO4·(CH3OH)2 (1) was obtained and fully characterized by CHN elemental analysis, single-crystal Xray diffractometry, UV/Vis and fluorescence spectroscopy, and ESI mass spectrometry. The redox behavior of 1 was evaluated by cyclic and square wave voltammetry analyses in MeCN and PBS buffer, which revealed distinct potentials for the Co3+/Co2+ processes in aqueous and organic solutions. In PBS, the potential is within the accepted ideal range (-0.2 to -0.4 V vs. SHE) for reduction in biological systems. Thus, a selective release of the coumarin ligand in a hypoxic environment upon reduction was simulated by investigating reactions of 1 with sodium dithionite in argon-, air-, and O2-saturated atmospheres. An [O2]-dependent dissociation of esculetin was monitored over a 72 h period at 25 °C by UV/Vis spectroscopy and confirmed by fluorescence spectroscopy and ESI-MS data. These results provide strong evidence of a hypoxia-selective, redox-activated mechanism for the release of esculetin from this cobalt(III) complex. [ABSTRACT FROM AUTHOR]

The article describes the process of resettlement in Morococha, in the highland province of Yauli in Junín as well as its historical trajectory as a mining town pivotal to the development of the miningmetallurgic axis in the central highlands of Peru. Additionally, the article critically analyzes mining company discourse that frames the displaced subject and the construction of the sense of community in order to disentangle the terms in which social difference is organized. The article concludes with some insights on the depoliticization of the resettlement process as part of the new forms of corporate governmentality and the gap between endogenous discourses about belonging and practices of identification of affected individuals. [ABSTRACT FROM AUTHOR]

Reseña el argumento del libro destacando las maneras como las circunstancias políticas, eclesiales y culturales dieron forma a la interpretación que la población de Huaraz dio al desastre desatado por el terremoto de 1970 en el callejón de Huaylas. [ABSTRACT FROM AUTHOR]

Our group has recently initiated a study on the development of new prototypes for bioreductive prodrugs, based on Co(III) complexes with the ligand 2,2′-bis(3-hydroxy-1,4-naphthoquinone), H2bhnq. The focus of this work is to investigate the dissociation of bhnq−2 from the complex upon reduction, and the effects of pH, redox potential, oxygen concentration and nature of the auxiliary ligands on this reaction. The bhnq2− ligand is a “non-cytotoxic” agent that was chosen as a probe for the reactivity studies due to its suitable chromophoric properties, at the same time that it resembles more cytotoxic naphthoquinones relevant for cancer therapy. In this way, two Co(III) complexes [Co(bhnq)(L1)]BF4·H2O (1) and [Co(bhnq)(L2)]BF4·H2O (2) (L1= N,N′-bis(pyridin-2-ylmethyl)ethylenediamine and L2= N,N′-dimethyl-N,N′-bis(pyridin-2-ylmethyl)ethylenediamine) were synthesized and fully characterized. The gallium analogs [Ga(bhnq)(L1)]NO3·3H2O (3) and [Ga(bhnq)(L2)]NO3·3H2O (4) were also prepared for helping with the assignments of the redox properties of the cobalt complexes and the structure of 2. Cyclic voltammetry analysis revealed a pH-independent quasi-reversible Co(III)/Co(II) process at −0.22 and −0.08V vs NHE for 1 and 2, respectively. An O2-dependent dissociation of bhnq2− was observed for the reaction of 1 with ascorbic acid. For 2, the dissociation of bhnq2− was found to be independent on the concentration of O2 and faster than in 1, with little influence of the pH on both complexes. The difference in reactivity between 1 and 2 and their redox properties, among other factors, suggests that 1 undergoes redox cycling, pointed out as a key feature for a prodrug to achieve hypoxic selectivity. [ABSTRACT FROM AUTHOR]

Important engineering applications use unstructured hexahedral meshes for numerical simulations. Hexahedral cells, when compared to tetrahedral ones, tend to be more numerically stable and to require less mesh refinement. However, volume visualization of unstructured hexahedral meshes is challenging due to the trilinear variation of scalar fields inside the cells. The conventional solution consists in subdividing each hexahedral cell into five or six tetrahedra, approximating a trilinear variation by a nonadaptive piecewise linear function. This results in inaccurate images and increases the memory consumption. In this paper, we present an accurate ray-casting volume rendering algorithm for unstructured hexahedral meshes. In order to capture the trilinear variation along the ray, we propose the use of quadrature integration. A set of computational experiments demonstrates that our proposal produces accurate results, with reduced memory footprint. The entire algorithm is implemented on graphics cards, ensuring competitive performance. We also propose a faster approach that, as the tetrahedron subdivision scheme, also approximates the trilinear variation by a piecewise linear function, but in an adaptive and more accurate way, considering the points of minimum and maximum of the scalar function along the ray. [ABSTRACT FROM AUTHOR]

Abstract: This study reports a new preparation of bis-(1H-benzimidazol-2-yl)-methanone, 3, an interesting compound prepared by the oxidation of bis-(1H-benzimidazol-2-yl)-methane using two methods: (i) Fe(II)/O2 in ethanol–water and (ii) hydrogen peroxide in acetic acid. Products of both methodologies were properly characterized by elemental analysis, IR, Raman, (1H and 13C) NMR and X-ray crystallography. DFT calculations [B3LYP/6-31+G(d,p)] also showed good agreement between the theoretical and experimental values of optimized and X-ray structures as well as between the vibrational and NMR spectroscopy. The study of the conformational dynamics of 3 found a low energy barrier (0.41kcalmol−1) between the two conformations in the DMSO phase. [Copyright &y& Elsevier]

Abstract: Three new α,α′-diimine ligands were synthesized based on condensation of 1,10-phenanthroline-5,6-dione with 1,2-phenylenediamine derivatives using different approaches. All compounds were fully characterized by IR, 1H and 13C NMR, UV–visible, and MS spectroscopies. We report the first example of a dipyrido[3,2-f:2′,3′-h]quinoxalino[2,3-b]quinoxaline, which exhibits a strong absorption at 430nm and an interesting electrochemical behavior. These new molecules may have biological potential and are of synthetic and technological importance. [Copyright &y& Elsevier]

We report here on calculations at the hybrid DFT/HF (B3-LYP/6-31G(d, p)) level of the O–H bond dissociation enthalpy (O–H BDE) of phenylpropenoic acids (caffeic, ferulic, p-coumaric and cinnamic) and phenolic acids and related compounds (gallic, methylgallate, vanillic and gentisic) in order to gain insight into the understanding of structure–antioxidant activity relationships. The results were correlated and discussed mainly on the basis of experimental data in a companion work (Galato D, Giacomelli C, Ckless K, Susin MF, Vale RMR, Spinelli A. Antioxidant capacity of phenolic and related compounds: correlation among electrochemical, visible spectroscopy methods and structure-antioxidant activity. Redox Report 2001; 6: 243–250). The O–H BDE values showed remarkable dependence on the hydroxyl position in the benzene ring and the existence of additional interaction due to hydrogen bonding. For parent molecules, the experimental antioxidant activity (AA) order was properly obeyed only when intramolecular hydrogen bonding was present in the radicalized structures of o-dihydroxyl moieties. In structurally related compounds, excellent correlation with experimental data was in general observed (0.64 < ρ < 0.99). However, it is shown that excellent correlation can also be obtained for this series of compounds considering p-radicalized structures which were not stabilized by intramolecular hydrogen bonding, but this had no physical meaning. These findings suggested that the antioxidant activity evaluation of phenolic and related compounds must take into consideration the characteristics of each particular compound. [ABSTRACT FROM AUTHOR]

Mannich bases HL1 and HL2 derived from lawsone, heptylamine and 3-formylcoumarins have been synthesized for the investigation of their photophysical properties. The cyclic voltammetry data showed a charge transfer (CT) process from the coumaryl to the naphthoquinonoid group, in spite of the absence of conjugation between these two fragments, with the nitrogen atom playing an important role. Photophysical studies by UV–Visible and fluorescence spectroscopy in acetonitrile revealed low emission quantum yield (Φ), thus confirming the quenching of the coumarin fluorophore by the naphthoquinone moiety. The role of the nitrogen atom in this spacer was investigated by perturbing the electronic density at this site by protonation. The emission spectra of the hydrochlorides HL1·HCl and HL2·HCl revealed increase in the quantum yields in both cases. The geometries of all compounds were optimized at B3LYP/6-31 + G (d,p) level. TD-DFT calculations were carried out with different functionals. The hybrids B3LYP and PBE0 provided the best results with respect to the lowest energy transition and M06-HF failed in this prediction, whereas the long range corrected functionals - CAM-B3LYP and ωB97XD - did not improve the description of this transition. For HL1 and HL2 , the lowest energy absorption band around 440 nm ( λ 3 ) is assigned to an aminomethyl coumarin (HOMO-1) to naphthoquinone (LUMO) CT. However, for HL1·HCl and HL2·HCl , the contribution of the nitrogen atom was suppressed by protonation and the lowest energy transition is assigned only to the coumarin (HOMO) to naphthoquinone (LUMO) CT. [ABSTRACT FROM AUTHOR]

Eight novel luminescent silver(I)-based coordination networks have been self-assembled from two flexible dicyanomethylene ligands bearing diethylene (L1) and triethylene glycol (L2) spacers and silver salts (AgClO4 or AgBF4) in dichloromethane/toluene or dichloromethane/benzene solvents. Single-crystal X-ray diffraction reveals a variety of geometries around the silver(I) ion, resulting in mono-, bi-, and tetranuclear networks with rare topologies. The coordination networks show two-dimensional architectures through coordination of the cyano and glycolic groups to the silver(I) ions. The three-dimensional supramolecular arrangement is formed through weak π•••π and Ag•••π interactions as well as hydrogen bonds between water molecules and ClO4- and BF4- counterions. The silver(I)-based coordination networks display green to yellow emissions in the solid state, with quantum yields (Φem) varying from 1.1 to 8.5%. The emission properties are attributed to intraligand charge transfer and metal-perturbed intraligand transitions. Supramolecular interactions, such as Ag•••π and π•••π interactions, play an important role in the photophysical properties of these compounds. [ABSTRACT FROM AUTHOR]

Producing solar fuels through semiconductor‐based photocatalytic water splitting is one of the main options for worldwide employment of non‐fossil energy sources. Nonetheless, the relatively low efficiency of the known photocatalysts, the high prices of composing elements, and the costly preparation methods render expensive devices that would not be economically competitive with fossil energy sources. Herein, we present a facile method for the preparation of both round hematite (Fe2O3) nanoparticles, with average diameter of (56±7) nm, and of niobium‐doped hematite nanoparticles with similar size and morphology. Thin films of these nanoparticles were assembled through electrophoretic deposition, resulting in homogeneous photoanodes with nanometer thickness that can split water, under simulated solar irradiation, to produce oxygen in a photoelectrochemical cell. The optimization of the film composition and thickness resulted in the improvement of the photocurrent from 352.3 to 1,342.5 μA cm−2 at 1.23 V vs RHE for the pristine hematite and Nb‐doped hematite, respectively, both with thickness of (499±63) nm. This enhancement in the oxidation reaction yield is a clear consequence of the improvement of charge carriers transport along the nanoparticle structure due to niobium doping and adequate light absorption/charge transfer balance of the photoelectrode under operation. [ABSTRACT FROM AUTHOR]

While cities around the world are increasingly promoting streets and public spaces that prioritize pedestrians over vehicles, significant data gaps have made pedestrian mapping, analysis, and modeling challenging to carry out. Most cities, even in industrialized economies, still lack information about the location and connectivity of their sidewalks, making it difficult to implement research on pedestrian infrastructure and holding the technology industry back from developing accurate, location-based Apps for pedestrians, wheelchair users, street vendors, and other sidewalk users. To address this gap, we have designed and implemented an end-to-end open-source tool— T ile 2N et —for extracting sidewalk, crosswalk, and footpath polygons from orthorectified aerial imagery using semantic segmentation. The segmentation model, trained on aerial imagery from Cambridge, MA, Washington DC, and New York City, offers the first open-source scene classification model for pedestrian infrastructure from sub-meter resolution aerial tiles, which can be used to generate planimetric sidewalk data in North American cities. T ile 2N et also generates pedestrian networks from the resulting polygons, which can be used to prepare datasets for pedestrian routing applications. The work offers a low-cost and scalable data collection methodology for systematically generating sidewalk network datasets, where orthorectified aerial imagery is available, contributing to over-due efforts to equalize data opportunities for pedestrians, particularly in cities that lack the resources necessary to collect such data using more conventional methods. • Introduces Tile2Net, an end-to-end open-source framework for creating georeferenced pedestrian networks from aerial imagery. • Implements the framework on Boston, Cambridge, New York City and Washington with a relatively high degree of accuracy. • Demonstrates a novel technique for creating semantic segmentation annotation masks from available planimetric GIS data. • The tool, open-source input data links and model weights and are made publicly available. [ABSTRACT FROM AUTHOR]

Background: Aneurysmal subarachnoid hemorrhage (SAH) is associated with high mortality and long-term functional impairment. Data on clinical management and functional outcomes from developing countries are scarce. We aimed to define patient profiles and clinical practices and evaluate long-term outcomes after SAH in a middle-income country. Methods: This was a prospective study including consecutive adult patients admitted with SAH to two reference centers in Brazil from January 2016 to February 2020. The primary outcome was functional status at 6 months using the modified Rankin Scale. Mixed multivariable analysis was performed to determine the relationship between clinical variables and functional outcomes. Results: From 471patients analyzed, the median time from symptom onset to arrival at a study center was 4 days (interquartile range 0–9). Median age was 55 years (interquartile range 46–62) and 353 (75%) patients were women. A total of 426 patients (90%) were transferred from nonspecialized general hospitals, initial computed tomography revealed thick hemorrhage in 73% of patients (modified Fisher score of 3 or 4), and 136 (29%) had poor clinical grade (World Federation of Neurological Surgeons score of 4 or 5). A total of 312 (66%) patients underwent surgical clipping, and 119 (25%) underwent endovascular coiling. Only 34 patients (7%) underwent withdrawal or withholding of life-sustaining therapy during their hospital stay, and in-hospital mortality was 24%. A total of 187 (40%) patients had an unfavorable long-term functional outcome (modified Rankin Scale score of 4 to 6). Factors associated with unfavorable outcome were age (adjusted odds ratio [OR] 1.05, 95% confidence interval [CI] 1.03–1.08), hypertension (adjusted OR 1.81, 95% CI 1.04–3.16), poor clinical grade (adjusted OR 4.92, 95% CI 2.85–8.48), external ventricular drain (adjusted OR 3.8, 95% CI 2.31–6.24), postoperative deterioration (adjusted OR 2.33, 95% CI 1.32–4.13), cerebral infarction (adjusted OR 3.16, 95% CI 1.81–5.52), rebleeding (adjusted OR 2.95, 95% CI 1.13–7.69), and sepsis (adjusted OR 2.68, 95% CI 1.42–5.05). Conclusions: Our study demonstrated that SAH management in a middle-income country diverges significantly from published cohorts and current guidelines, despite comparable clinical profiles on presentation and admission to high-volume referral centers. Earlier aneurysm occlusion and increased use of endovascular therapy could potentially reduce modifiable in-hospital complications and improve functional outcomes in Brazil. [ABSTRACT FROM AUTHOR]

The combination of multiple metal ions of different nature, in a single coordination compound, can provide a unique set of properties suitable for applications such as mimetization of the active site of enzymatic systems, development of new molecular magnetic materials and catalysts for photoinduced water splitting. Nonetheless, the preparation of heteromultimetallic complexes, in a controlled way, is a challenging task. In this work, we present a new ligand, H 4 Lox, designed as a platform for the synthesis of heterotrimetallic complexes. From H 4 Lox and its precursor H 2 L, two mononuclear iron(III) complexes, [Fe(L)]NO 3 ·MeOH·2H 2 O ( 1 ) [Fe(H 2 Lox)]NO 3 ·XH 2 O ( 2 ) were synthesized and fully characterized. The structure of 2 revealed a N 2 O 2 vacant coordination site comprised by two phenolate oxygen atoms and two oxime nitrogen atoms. DFT calculations and ESI-MS data demonstrate that complex 2 can accommodate two additional metal ions, in a stable heterotrimetallic complex. The effect of the ortho substituents of the phenolate groups ( CHO and CNOH ) in the electronic states of 1 and 2 , respectively, was evaluated by UV–Vis spectroscopy, cyclic voltammetry and DFT calculations. A free energy correlation was found between the calculated electrophilicity index ω and the experimental half wave potentials of 1 , 2 and their analogous complex [ Fe(bbpen-Me) ] + [33]. The electrophilicity index ω was used to estimate the Fe III /Fe II redox potential of the hypothetical [FeZnCl 2 (Lox)Ga(tpa)] 2+ complex. [ABSTRACT FROM AUTHOR]

Over the past decade, there has been a significant increase in the development of visual analytics systems dedicated to addressing urban issues. These systems distill intricate urban analysis workflows into intuitive, interactive visual representations and interfaces, enabling users to explore, understand, and derive insights from large and complex data, including street-level imagery, street networks, and building geometries. Developing urban visual analytics systems, however, is a challenging endeavor that requires considerable programming expertise and interaction between various multidisciplinary stakeholders. This situation often leads to monolithic and isolated prototypes that are hard to reproduce, combine, or extend. Concurrently, there has been an increase in the availability of general and urban-specific toolkits, frameworks, and authoring tools that are open source and abstract away the need to implement low-level visual analytics functionalities. This paper provides a hierarchical taxonomy of urban visual analytics systems to contextualize how they are usually designed, implemented, and evaluated. We develop this taxonomy across three distinct levels (i.e. , dimensions, categories, and tags), juxtaposing visualization with analytics, data, and system dimensions. We then assess the extent to which current open-source toolkits, frameworks, and authoring tools can effectively support the development of components tailored to urban visual analytics, identifying their strengths and limitations in addressing the unique challenges posed by urban data. In doing so, we offer a roadmap that can guide the effective employment of existing resources and chart a pathway for developing and refining future systems. [Display omitted] • Review of over 135 papers proposing urban visual analytics systems. • Hierarchical taxonomy of urban visual analytics systems considering over 160 tags. • Evaluation of toolkits, frameworks, and authoring tools for urban visual analytics. • We highlight the need for interoperability and sustainable cyberinfrastructures. [ABSTRACT FROM AUTHOR]

In the last 20 years, extreme weather-related events like floods, landslides, droughts, and wildfires have caused the death of 1.23 million people and a loss of 2.97 trillion dollars. Studies show that low and lower-middle income countries are the most impacted ones given the lack of investment in disaster risk management. To reduce the impact of these events, weather researchers have been developing numerical weather models that inform public agencies about the impending extreme events in advance. Despite being powerful tools, these models can suffer from several sources of uncertainty, ranging from the approximation of micro-scale physical processes to the location-dependent calibration of parameters, which is especially critical in developing countries. To minimize uncertainty effects, researchers generate several different weather scenarios to compose an ensemble of simulations that typically are inspected using manual, laborious, and error-prone approaches. In this paper, we propose an interactive visual analytics system, called X-Weather , developed in close collaboration with weather researchers from Brazil. Our system contributes a set of statistics and probability-based visualizations that allows the assessment of extreme weather events by effortlessly navigating through and comparing ensemble members. We demonstrate the effectiveness of the system through two case studies analyzing tragic events that happened in the mountain region of Rio de Janeiro in Brazil. [Display omitted] • Our visualizations help identify extreme weather scenarios in large simulation ensembles. • Our web-based system enables the investigation of individual weather ensemble members. • Two case studies highlight our system's utility by analyzing extreme weather events. [ABSTRACT FROM AUTHOR]

This paper describes the synthesis of new naphthalene diimide (NDI) derivatives obtained in good yields from the reaction between 1,4,5,8-naphthalenetetracarboxylic dianhydride (NTCDA) and different p -alkoxy-substituted anilines. The photophysical properties of the NDIs were investigated in solution and the solid state. UV–visible absorption spectra in 1,4-dioxane, dichloromethane, and acetonitrile showed absorption maxima at approximately 375 nm, related to symmetry and spin allowed 1π-π* electronic transitions. These compounds did not exhibit fluorescence emission in the studied solvents. Electrochemical studies have indicated that the presence of different alkyl chains significantly affects the capacity of NDIs when used as organic cathodes in Al-graphite batteries due to variations in their ability to intercalate tetrachloroaluminate. The organic cathodes incorporating NDIs with varying alkyl chain lengths exhibited distinct capacities: 123.5 mA h g⁻1 for 3a , 101.6 mA h g⁻1 for 3b , and 157.3 mA h g⁻1 for 3c , with a capacity retention of approximately 54 % after 15 charge‒discharge cycles. These findings highlight the crucial role of alkyl chain modification in optimizing the electrochemical performance of organic cathodes. [Display omitted] • High transparency (450–800 nm) suggesting potential for electronic devices. • Absorption maxima at 375 nm with high extinction coefficient values. • Promising electrochemical properties, reaching 53.5 % capacity after 15 cycles. • Optical band gap of ∼2.4 eV, indicating suitability for optical applications. [ABSTRACT FROM AUTHOR]

The advantage of replacing the WC (15.67 g/cm³) with SiC-a (3.21 g/cm³) is the cost of the raw material and the low density. The substitution of Co (8.90 g/cm³) for Ni (8.91 g/cm³), it is due to shortages of raw material, restrictions on use due to occupational exposure and the commercial price. In relation to the experiments carried out in this work, 3 mixtures were prepared, the first being from WC-11 (Co, Ni) and the others reinforced with the addition of 0.6% and 1.2% of SiC-a, by weight, which were produced by the conventional powder metallurgy technique. The green compacted ones were sintered in SinterHIP ovens, vacuum sintered at 1,380 and 1,420 °C for 60 minutes of stabilization and subjected to a pressure of 20 bar with nitrogen. The results showed that, with the excess of free carbon present in the raw material and the increase in the sintering temperature, strongly influence the growth of the WC grain, in the appearance of porosities that consequently affected the mechanical properties of hardmetal. [ABSTRACT FROM AUTHOR]

Purpose: To describe trends in outcomes of cancer patients with unplanned admissions to intensive-care units (ICU) according to cancer type, organ support use, and performance status (PS) over an 8-year period. Methods: We retrospectively analyzed prospectively collected data from all cancer patients admitted to 92 medical–surgical ICUs from July/2011 to June/2019. We assessed trends in mortality through a Bayesian hierarchical model adjusted for relevant clinical confounders and whether there was a reduction in ICU length-of-stay (LOS) over time using a competing risk model. Results: 32,096 patients (8.7% of all ICU admissions; solid tumors, 90%; hematological malignancies, 10%) were studied. Bed/days use by cancer patients increased up to more than 30% during the period. Overall adjusted mortality decreased by 9.2% [95% credible interval (CI), 13.1–5.6%]. The largest reductions in mortality occurred in patients without need for organ support (9.6%) and in those with need for mechanical ventilation (MV) only (11%). Smallest reductions occurred in patients requiring MV, vasopressors, and dialysis (3.9%) simultaneously. Survival gains over time decreased as PS worsened. Lung cancer patients had the lowest decrease in mortality. Each year was associated with a lower sub-hazard for ICU death [SHR 0.93 (0.91–0.94)] and a higher chance of being discharged alive from the ICU earlier [SHR 1.01 (1–1.01)]. Conclusion: Outcomes in critically ill cancer patients improved in the past 8 years, with reductions in both mortality and ICU LOS, suggesting improvements in overall care. However, outcomes remained poor in patients with lung cancer, requiring multiple organ support and compromised PS. [ABSTRACT FROM AUTHOR]

Ni/NiO composites were obtained by self-propagation synthesis (SHS) in order to investigate their structural and optical properties, evaluating the effects of ammonium hydroxide in the combustion. All the obtained solids were analyzed by X-Ray Diffraction (XRD), Ultraviolet–Visible spectroscopy (UV–Vis), Fourier Transform Infrared Spectroscopy (FT-IR), Raman Spectroscopy (RT-Raman) and Photoluminescence Spectroscopy (PL). The Ni phase content in the composite was dependent on the amount of ammonium hydroxide. Variations in the NiO cell dimensions were related to their nanostructure and to the formation of defects within the NiO lattice. Sample microstrain was associated with optical properties. The band gap values are shifted to higher wavelengths (red shift). The PL spectra show a strong dependence on the microstrain and NiO lattice defects. The PL quantum yield was measured in order to compare the amounts of defects in Ni/NiO composites. [ABSTRACT FROM AUTHOR]

The search for new CoIII‐based drug delivery systems has attracted considerable attention in recent years. In this work, two cobalt complexes with general formula [Co(L)Am](ClO4)n were synthesized, in which L– = (ethyl‐3‐(7‐(diethylamino)‐2‐oxo‐2H‐chromen‐3‐yl)‐3‐oxopropanoate), a coumarin‐β‐keto ester ligand, and Am is the auxiliary amine TPA (tris‐(2‐pyridylmethyl)amine) or Py2en (2‐pyridylmethyl)‐1,2‐diamine). Complexation reactions yielded [CoII(L)TPA]ClO4(1) and [CoIII(L)Py2en](ClO4)2(2), and the CoIII complex (2) was investigated as a potential hypoxia‐activated prodrug prototype. The redox potential of the CoIII/CoII couple (+ 0.152 V vs. standard hydrogen electrode – SHE) was outside the suggested range for activation by cellular reductases. However, (2) was successfully able to release L– in the presence of sodium ascorbate, which was found to be slightly dependent on the O2 concentration. In terms of cytotoxicity, (2) and HL were the least toxic compounds against the tumor cells tested (IC50 > 40 and 100 µm) and nontoxic against normal cells. The results show that complex (2) is a reductively activated non‐toxic carrier system. [ABSTRACT FROM AUTHOR]

Visual analytics systems can greatly help in the analysis of urban data allowing domain experts from academia and city governments to better understand cities, and thus enable better operations, informed planning and policies. Effectively designing these systems is challenging and requires bringing together methods from different domains. In this paper, we discuss the challenges involved in designing a visual analytics system to interactively explore large spatio-temporal data sets and give an overview of our research that combines visualization and data management to tackle these challenges. [ABSTRACT FROM AUTHOR]

The present paper brings two different photochemical aspects of benzophenothiazine chemistry: (i) the use of microwave radiation to prepare three benzophenothiazines derivates; and (ii) the photophysical characterization of the isolated compounds from microwave reactions by absorption and emission spectroscopy supported by DFT calculations at B3LYP/6-31G(d,p)/PCM level. The microwave assistant reactions reduced the reactions times compared with the conventional methods, but gave the same regioselectivity. The DFT study of the ground and excited states by linear response and state specific TD-DFT, absorption and emission, vibronic resolved spectra and charge analysis showed a very good correlation with the experimental results, and point out the benzothiazine moiety as the key element of the photophysical activity. [ABSTRACT FROM AUTHOR]

A large number of copper (II) complexes have been used as mimetic models for metalloproteins and metalloenzymes. Due to the lack of structural information about copper (II) complexes in aqueous solution, the coordination environment of this metal is not well established. In this work, pK a values of the complexes in the Cu:GlyGly, Cu:Met and Cu:GlyGly:Met systems were calculated by potentiometric titration at 25 °C and ionic strength of 0.1 mol L −1 . The coordination modes of the ligands were explored for the main hydrolytic species throught RI-PBE/def2-SVP/COSMO level. In the Cu:GlyGly system, DFT results indicated that the N amine N pept coordination of dipeptide is 2.1 kcal mol −1 more stable than the tridentate N amine N pept O carboxy coordination moiety. The deprotonation of the peptide nitrogen is 13.7 kcal mol −1 more favorable than the hydrolysis of the water molecule coordinated to the metal. In the Cu:GlyGly:Met system, the sulfur atom does not belong to the copper (II) coordination sphere. Once the copper ion is incorporated into peptides, another ligand as methionine could bind to this system and carry an antioxidant site to different brain regions. [ABSTRACT FROM AUTHOR]

Three novel cobalt(iii)-triazole complexes with structural and redox properties suitable for hypoxia-activated drug delivery were obtained. A major influence of the ancillary ligands (TPA, py2en, py2enMe2) on the electronic properties and reactivity of their complexes was observed. An [O2]-dependent reduction to cobalt(ii) by ascorbic acid provided evidence of hypoxic selectivity. [ABSTRACT FROM AUTHOR]

We describe herein a novel type of monodisperse water-soluble magnetite nanoparticle coated with pheomelanin using an environmentally-friendly approach in aqueous medium. The results indicate superparamagnetic behaviour at room temperature and show improved negative contrast in T2-weighted MRI with a transverse relaxivity of 218 mM−1 s−1. [ABSTRACT FROM AUTHOR]

Highlights: [•] Synthesis and characterization of the new amphiphilic dye TDPI. [•] Photophysical characterization of H-aggregation with solvent effects. [•] SAXS studies of the dye aggregation revealing fractal structures. [•] DFT calculations of large structures including self-assembly interactions. [ABSTRACT FROM AUTHOR]

The original version of this article unfortunately contained a mistake in Fig. 4. [ABSTRACT FROM AUTHOR]

The binary systems of iron(II) and iron(III) with 2-pyridineformamide thiosemicarbazone (H2Am4DH) and its N(4)-methyl (H2Am4Me), N(4)-ethyl (H2Am4Et) and N(4)-phenyl (H2Am4Ph) derivatives were studied in aqueous solution by pH-potentiometry, ultraviolet-visible spectroscopy and EPR spectra. The formation constants of the iron(II) and iron(III) complexes were calculated from potentiometric and electronic absorption data at 25 °C and ionic strength μ = 0.1 mol·L using the HYPERQUAD program. The values of the formation constant of the FeL species decrease in the order Fe:H2Am4DH > Fe:H2Am4Me ≈ Fe:H2Am4Et > Fe:H2Am4Ph in the same way as the basicity of the ligands. The species distribution diagrams show that the species FeL predominates at physiological pH in the Fe:H2Am4DH, Fe:H2Am4Me and Fe:H2Am4Et systems. The similar EPR spectra of these iron(III) binary systems indicate the same coordination spheres around the metallic center and the EPR g values suggests that the unpaired electron is in the d orbital, indicating a ddd ground state configuration for the complexes. For the Fe(III):H2Am4Ph system the EPR results indicated dimerization and antiferromagnetic interaction due to the presence of only one thiosemicarbazone ligand around the metallic center. [ABSTRACT FROM AUTHOR]

Abstract: This work reports a investigation concerning the NMR and vibrational spectra of 1,5-dihydroxy-2,3-dimethoxyxanthone (1) and 1-hydroxy-5-methoxy-2,3-methylenedioxyxanthone (2). The Hartree–Fock (HF) and the hybrid DFT/HF B3-LYP methods rendered planar structures, with the hydroxyl groups forming hydrogen bonding with the carbonyl group, and the methoxy groups in the ring plane, exception made for the methoxy group at position 2 of compound (1) and the methoxy group at position 5 in compound (2). The calculated NMR chemical shifts fitted very well to experimental values previously reported, except for the hydroxyl proton, because of the hydrogen bonding. The importance of theoretical methods in the assignment of quaternary carbons (4a, 4b, 8a and 8b) chemical shifts in the 13C NMR spectra was demonstrated since their high relaxation time preclude their observation in the spectra, as suggested by the absent signal of the C-8a in the 13C NMR spectra. The infrared and micro FT-Raman spectra were obtained and an assignment based on the HF and B3-LYP methods was performed, presenting the normal mode descriptions for the first time. The comparison between experimental and calculated values was very good. It was observed an extensive coupling between ring and substituent group modes. The B3-LYP method overestimates the hydrogen bonding formed between the hydroxyl group at position 1 and the carbonyl group, as revealed by the shorter distance and the lower wavenumber obtained for the ν(OH), if compared to HF method. [Copyright &y& Elsevier]