bluuebunny/crossref_metadata_2025_split huggingface dataset:
New triazole based oxadiazolo/thiadiazolo–phthalazines as potent antimycobacterial agents: Design, synthesis, molecular modelling and in silico ADMET profiles
Authors: Reddy Anjanareddy Basava , Avuthu Vidya Sagar Reddy , Kishore Pilli VVN , Allaka Tejeswara Rao , Nagarajaiah Honnappa 
Published: January 2024

AbstractThe study of the chemical and biological properties of molecules simultaneously comprising various heterocycles, such as fused 1,3,4–oxadiazolyl–1,2,3–triazoles and 1,2,4–triazolyl–1,3,4–thiadiazole have been conducted as part of our ongoing research in the field of medicinal and organic chemistry. In this study, we performed ligand–based pharmacophore modelling as a promising design strategy of substituted phthalazinone derivatives (5 and 7). These were synthesized from key intermediate mercapto‐containing oxadiazo‐phthalazinone derivative 2. The synthesized compounds were characterized by IR, 1H and 13C NMR, elemental analysis and mass spectrometric techniques. In preliminary antibacterial studies, analogues 5 d, 5 f, 7 a and 7 d were found to be most effective against S. epidermidis, whereas 5 d displayed excellent activity against P. aeruginosa microorganism. Later, explored the probable key active site and inhibitors of Cytochrome P450 CYP121A1 interactions from M. tuberculosis H37Rv based antitubercular drug candidate with 5O4K protein and ligand 7 b possesses highest hydrophobic amino acid residues. The physicochemical and medicinal properties were also evaluated using SwissADME and ADMETlab2.0 web to function as effective oral bioavailability medications.
Distortion Rules: Diene Ring Size Effects in Diels‐Alder Reactions with Triazolinediones
Authors: Hernández‐Mancera Jennifer Paola , Rojas‐Valencia Natalia , Núñez‐Zarur Francisco 
Published: January 2024

AbstractTriazolinediones (TADs) are highly reactive electrophiles used in several processes within the field of organic chemistry, especially in Diels‐Alder cycloadditions. The reactions of TADs with cyclic dienes have been observed to depend on the diene structure and size. To investigate the role of diene structure in the reactivity of TADs, computational chemistry based on DFT and Activation Strain Model were employed to quantitatively assess the impact of distortion and interaction energies on the observed reactivity. Calculations suggest that the reactions are endo selective based on lower energy barriers compared to the exo pathway. Additionally, the trends in reactivity agree with experimental observations: cyclopentadiene is the more reactive diene, followed by cyclohexadiene and cycloheptadiene. The ASM analysis reveals that this trend is a consequence of the degree of distortion the reactants along the reaction coordinate. These distortion energies also allowed to explain why the endo selective route is preferred over the exo one.
Gas Sensing Properties of PLD Grown 2D SnS Film: Effect of Film Thickness, Metal Nanoparticle Decoration, and In Situ KPFM Investigation
Authors: Bisht Prashant , Belle Branson D , Aggarwal Pallavi , Ghosh Abhishek , Xing Wen , Kaur Narinder , Singh J. P. , Mehta B. R. 
Published: January 2024

AbstractThis study employs novel growth methodologies and surface sensitization with metal nanoparticles to enhance and manipulate gas sensing behavior of two‐dimensional (2D)SnS film. Growth of SnS films is optimized by varying substrate temperature and laser pulses during pulsed laser deposition (PLD). Thereafter, palladium (Pd), gold (Au), and silver (Ag) nanoparticles are decorated on as‐grown film using gas‐phase synthesis techniques. X‐ray diffraction (XRD), Raman spectroscopy, and Field‐emission scanning electron microscopy (FESEM) elucidate the growth evolution of SnS and the effect of nanoparticle decoration. X‐ray photoelectron spectroscopy (XPS) analyses the chemical state and composition. Pristine SnS, Ag, and Au decorated SnS films are sensitive and selective toward NO2 at room temperature (RT). Ag nanoparticle increases the response of pristine SnS from 48 to 138% toward 2 ppm NO2, which indicates electronic and chemical sensitization effect of Ag. Pd decoration on SnS tunes its selectivity toward H2 gas with a response of 55% toward 70 ppm H2 and limit of detection (LOD) < 1 ppm. In situ Kelvin probe force microscopy (KPFM) maps the work function changes, revealing catalytic effect of Ag toward NO2 in Ag‐decorated SnS and direct charge transfer between Pd and SnS during H2 exposure in Pd‐decorated SnS.
Optimizing the Activation Energy of Reactive Intermediates on Single‐Atom Electrocatalysts: Challenges and Opportunities
Authors: Shi Lei , Zhang Qihan , Yang Shucheng , Ren Peidong , Wu Yingjie , Liu Song 
Published: January 2024

AbstractSingle‐atom catalysts (SACs) have made great progress in recent years as potential catalysts for energy conversion and storage due to their unique properties, including maximum metal atoms utilization, high‐quality activity, unique defined active sites, and sustained stability. Such advantages of single‐atom catalysts significantly broaden their applications in various energy‐conversion reactions. Given the extensive utilization of single‐atom catalysts, methods and specific examples for improving the performance of single‐atom catalysts in different reaction systems based on the Sabatier principle are highlighted and reactant binding energy volcano relationship curves are derived in non‐homogeneous catalytic systems. The challenges and opportunities for single‐atom catalysts in different reaction systems to improve their performance are also focused upon, including metal selection, coordination environments, and interaction with carriers. Finally, it is expected that this work may provide guidance for the design of high‐performance single‐atom catalysts in different reaction systems and thereby accelerate the rapid development of the targeted reaction.
Unraveling the Nanoscale Segregation Mechanism in N‐Doped Niobium for Enhanced SRF Performance
Authors: Chen Zhaoxi , Zong Yue , Chai Yue , E Mengzheng , He Yulu , Shi Shucheng , Cai Jun , Zhang Qing , Li Jun , Chen Jinfang , Liu Xuerong , Wang Zhu‐Jun , Wang Dong , Liu Zhi 
Published: January 2024

AbstractThe nitrogen doping (N‐doping) treatment for niobium superconducting radio‐frequency (SRF) cavities is one of the key enabling technologies that support the development of more efficient future large accelerators. However, the N‐doping results have diverged due to a complex chemical profile under the nitrogen‐doped surface. Particularly, under industrial‐scale production conditions, it is difficult to understand the underlying mechanism thus hindering performance improvement. Herein, a combination of spatially resolved and surface‐sensitive approaches is employed to establish the detailed near‐surface phase composition of thermally processed niobium. The results show that intermediate phase segregations, particularly the nanometric carbon‐rich phase, can impede the nitridation process and limit the interactions between nitrogen and the niobium sub‐surface. In comparison, the removal of the carbon‐rich layer at the Nb surface leads to enhanced nitrogen binding at the Nb surface. Combining the RF test results, it is shown that the complex uniformity and grain boundary penetrations of impurity elements have a direct correlation with the mid‐field quench behavior in the N‐doped Nb cavities. Therefore, proper control of the nanometric intermediate phase formation in discrete thermal steps is critical in improving the ultimate performance and production yield of the Nb cavities.
Model‐driven engineering for simulation models interoperability: A case study in space industry
Authors: Eramo Romina , Nolletti Martina , Pomante Luigi , Pasquale Laura , Pascucci Dario 
Published: January 2024

AbstractModeling and simulation represent an essential part of overall systems engineering. Complex engineering systems are composed of many heterogeneous components often modeled and simulated employing different languages and environments, and often by different organizations; thus, demands for interoperability are getting increased. Model‐driven engineering (MDE) has been demonstrated to be an advancement in software engineering: existing software in several domains today benefits from abstraction and automation during the system development process. Although these techniques are now highly advanced, many industries may require considerable effort before fully benefiting from them. This article reports on a case study carried out for 12 months within a company in the space industry domain. The goal of this empirical study is to investigate the adoption of MDE in supporting simulation models interoperability. The article identifies factors considered important for MDE adoption as well as obstacles that can be encountered in a real case. Researchers and practitioners may benefit from our findings typically when reusing models across different simulation environments, exchanging simulation models between different stakeholders, and seeking to improve simulation modeling practices.
One‐dimensional Polymers derived from a Sterically Demanding 1,3‐Diphosphete Complex
Authors: Parzefall Maria , Peresypkina Eugenia , Rummel Eva‐Maria , Moussa Mehdi Elsayed , Scheer Manfred 
Published: January 2024

AbstractThe 1,3‐disphosphete complex [CpBnCo(η4‐P2C2tBu2)] (1) is prepared from the reaction of the sterically demanding [CpBnCo]n (CpBn=C5(CH2C6H5)5) with tert‐butyl phosphaalkyne (tBu−C≡P). The reaction of 1 with copper halides CuX (X=Cl, Br, I) leads to the formation of one‐dimensional coordination polymers of the general formula [{(CpBnCo)(μ3,η4 : 1 : 1‐(PCtBu)2)}{Cu(μ‐X)}2(MeCN)]n (X=Cl (2), Br (3), I (4)). All compounds are studied in solution by multinuclear NMR spectroscopy and mass spectrometry and in the solid state, by single crystal X‐ray diffraction and 31P{1H} MAS NMR.
Managing Southern African Rangeland Systems in the Face of Drought: A Synthesis of Observation, Experimentation and Modeling for Policy and Decision Support
Authors: Scheiter Simon , Pfeiffer Mirjam , Behn Kai , Ayisi Kingsley , Siebert Frances , Linstädter Anja 
Published: January 2024

AbstractSavanna rangelands cover large areas of southern Africa. They provide ecosystem functions and services that are essential for the livelihoods of people. However, intense land use and climate change, particularly drought, threaten biodiversity and ecosystem functions of savanna rangelands. Understanding how these factors interact is essential to inform policymakers and to develop sustainable land-use strategies. We applied three different approaches to understand the impacts of drought and grazing on rangeland vegetation: observations, experimentation and modeling. Here, we summarize and compare the main results from these approaches. Specifically, we demonstrate that all approaches consistently show declines in biomass and productivity in response to drought periods, as well as changes in community composition toward annual grasses and forbs. Vegetation recovered after drought periods, indicating vegetation resilience. However, model extrapolation until 2030 showed that vegetation attributes such as biomass and community composition did not recover to values simulated under no-drought conditions during a ten-year period following the drought. We provide policy-relevant recommendations for rangeland management derived from the three approaches. Most importantly, vegetation has a high potential to regenerate and recover during resting periods after disturbance.
Unique Southern African Terrestrial and Oceanic Biomes and Their Relation to Steep Environmental Gradients
Authors: Sell Anne F. , von Maltitz Graham P. , Auel Holger , Biastoch Arne , Bode-Dalby Maya , Brandt Peter , Duncan Sabrina E. , Ekau Werner , Fock Heino O. , Hagen Wilhelm , Huggett Jenny A. , Koppelmann Rolf , Körner Mareike , Lahajnar Niko , Martin Bettina , Midgley Guy F. , Rixen Tim , van der Lingen Carl D. , Verheye Hans M. , Wilhelm Margit R. 
Published: January 2024

AbstractThe southern African subcontinent and its surrounding oceans accommodate globally unique ecoregions, characterized by exceptional biodiversity and endemism. This diversity is shaped by extended and steep physical gradients or environmental discontinuities found in both ocean and terrestrial biomes. The region’s biodiversity has historically been the basis of life for indigenous cultures and continues to support countless economic activities, many of them unsustainable, ranging from natural resource exploitation, an extensive fisheries industry and various forms of land use to nature-based tourism.Being at the continent’s southern tip, terrestrial species have limited opportunities for adaptive range shifts under climate change, while warming is occurring at an unprecedented rate. Marine climate change effects are complex, as warming may strengthen thermal stratification, while shifts in regional wind regimes influence ocean currents and the intensity of nutrient-enriching upwelling.The flora and fauna of marine and terrestrial southern African biomes are of vital importance for global biodiversity conservation and carbon sequestration. They thus deserve special attention in further research on the impacts of anthropogenic pressures including climate change. Excellent preconditions exist in the form of long-term data sets of high quality to support scientific advice for future sustainable management of these vulnerable biomes.
Management Options for Macadamia Orchards with Special Focus on Water Management and Ecosystem Services
Authors: Weier Sina M. , Bringhenti Thomas , Anders Mina , Abdulai Issaka , Foord Stefan , Grass Ingo , Lam Quang D. , Linden Valerie M. G. , Rötter Reimund P. , Westphal Catrin , Taylor Peter J. 
Published: January 2024

AbstractSouth Africa is the World’s largest producers of macadamia nuts, with about 51,000 ha of land covered by macadamia. This leads to major farming challenges, as the expansion of orchards is associated with the loss of habitat and biodiversity, the excessive use of and resistance to insecticides, and an increased pressure on water resources. More frequent and severe droughts and heat waves are projected to worsen the situation and have already negatively affected harvests. Here we review current literature and recent work conducted in the subtropical fruit growing area of Levubu, South Africa, which include catchment-scale assessments of ground water, landscape-scale studies on pest control and pollination services, through to evaluations of tree-level water use. Several biological control options are being developed to replace pesticides. Results suggest that bats and birds provide large and financially measurable pest control services, and interventions should therefore focus on maintaining functional landscapes that would be resilient in the face of global climate change. This would include a landscape matrix that includes natural vegetation and minimize water consumption by optimizing irrigation schedules.
Potential of Improved Technologies to Enhance Land Management Practices of Small-Scale Farmers in Limpopo Province, South Africa
Authors: Feil Jan-Henning , Rötter Reimund P. , Bakhsh Sara Yazdan , Nelson William C. D. , Dalheimer Bernhard , Lam Quang Dung , Ferreira Nicole Costa Resende , Odhiambo Jude , Bracho-Mujica Gennady , Abdulai Issaka , Hoffmann Munir , Bruemmer Bernhard , Ayisi Kingsley Kwabena 
Published: January 2024

AbstractIn this chapter, we explore how, in the face of increasing climatic risks and resource limitations, improved agro-technologies can support sustainable intensification (SI) in small-scale farming systems in Limpopo province, South Africa. Limpopo exhibits high agro-ecological diversity and, at the same time, is one of the regions with the highest degree of poverty and food insecurity in South Africa. In this setting, we analyze the effects of different technology changes on both food security dimensions (i.e., supply, stability, and access) and quality of ecosystem service provision. This is conducted by applying a mixed-method approach combining small-scale farmer survey data, on-farm agronomic sampling, crop growth simulations, and socioeconomic modeling. Results for a few simple technology changes show that both food security and ecosystem service provision can be considerably improved when combining specific technologies in a proper way. Furthermore, such new “technology packages” tailored to local conditions are economically beneficial at farm level as compared to the status quo. One example is the combination of judicious fertilizer application with deficit or full irrigation in small-scale maize-based farming systems. Provided comparable conditions, the results could be also beneficial for decision-makers in other southern African countries.
A New Era of Earth Observation for the Environment: Spatio-Temporal Monitoring Capabilities for Land Degradation
Authors: Schmullius Christiane , Gessner Ursula , Otte Insa , Urban Marcel , Chirima George , Cho Moses , Heckel Kai , Hill Steven , Hirner Andreas , Kluter Pawel , Mashiyi Nosiseko , Mutanga Onisimo , Pathe Carsten , Ramoelo Abel , Skowno Andrew , Slingsby Jasper , Baade Jussi 
Published: January 2024

AbstractLand degradation can be defined as a persistent reduction or loss of the biological and economic productivity resulting from climatic variations and human activities. To quantify relevant surface changes with Earth observation sensors requires a rigorous definition of the observables and an understanding of their seasonal and inter-annual temporal dynamics as well as of the respective spatial characteristics. This chapter starts with brief overviews of suitable remote sensing sources and a short history of degradation mapping. Focus is on arising possibilities with the new European Sentinel satellite fleet, which ensures unprecedented spatial, spectral, and temporal monitoring capabilities. Synergistic retrieval of innovative degradation indices is illustrated with mapping examples from the SPACES II (Science Partnerships for the Adaptation/Adjustment to Complex Earth System Processes) SALDi (South Africa Land Degradation Monitor) and EMSAfrica projects plus South African contributions. Big data approaches require adapted exploration techniques and infrastructures—both aspects conclude this chapter.
Comparison of Different Normalisers for Identifying Metal Enrichment of Sediment: A Case Study from Richards Bay Harbour, South Africa
Authors: Mehlhorn Paul , Newman Brent , Haberzettl Torsten 
Published: January 2024

AbstractSouth Africa’s ecosystems are challenged in various ways by anthropogenic effects, such as land-use change, leading to soil erosion in concert with industrial or agricultural pollution, leading to an increase in pollutants in final depositional systems. Here we focus on metals in the marine environment of Richards Bay Harbour. The use for Al, Fe, Rb, Ti and the silt fraction of the sediment as normalisers of Cr, Cu, Co and Pb concentrations in sediment is compared to determine if they provide the same understanding on the enrichment. Baseline metal concentration models were defined and Enrichment Factors calculated to quantify the magnitude of enrichment.Exceedingly high Cr and Cu concentrations in defined parts of the harbour lead to similar trends rather than a similar effectiveness of the normalisers. Probable biogeochemical processes hinder the effectiveness of Fe and geological background or hydrodynamic properties hinder the effectiveness of Ti as normaliser. Differences in the spatial extent of sediment identified as enriched and the area where metal concentrations exceed guidelines detracts from fully appreciating the extent of metal contamination of sediment using guidelines, with management implications. Furthermore, in the case of Cu, the guidelines for this metal might be underproductive.
Research Infrastructures as Anchor Points for Long-Term Environmental Observation
Authors: Feig Gregor , Brümmer Christian , Maluleke Amukelani , Midgley Guy F. 
Published: January 2024

AbstractIn this chapter, we highlight the importance and value of key Environmental Research Infrastructures, and how these can act as anchor points for long-term environmental observations and facilitate interdisciplinary environmental research. We briefly summarize the development of these efforts in South and southern Africa over the last three decades and from this perspective discuss how their successful maintenance and further implementation may turn such RIs into important anchor points for long-term environmental scientific work in support of environmental sustainability, national commitments under selected international policy discussions, and societal well-being. The fundamental role of Environmental Research Infrastructures is multifold and includes the provision of data that enable reporting and policy development, the provision of validation sites in the development of new observational sensors, measurement techniques and models, and the provision facilities for training of scientists and technicians. Humanity currently faces a number of global crises, including the impact of changes in the climate, resulting in droughts, floods, fires, storms, and other extreme events. These crises are significantly stressing and transforming the lives and livelihoods of the vast majority of humanity. The societal response to these events is dependent on the availability of scientific knowledge and its effective transfer to governance structures, industry, and the broader society. In order to effectively address these challenges, large amounts of long-term social-ecological data are required across a broad range of intersecting disciplines that are available for analysis by the scientific community. Research Infrastructures have the ability to act as anchor points in the provision and utilization of this data, and the development of indigenous capacity to develop the observations and technical skills.
Lessons Learned from a North-South Science Partnership for Sustainable Development
Authors: Luetkemeier Robert , Bieri Mari , Kraus Ronja , Mbidzo Meed , Midgley Guy F. 
Published: January 2024

AbstractSDG goal 17 seeks to strengthen global partnerships, especially between Global North and South. However, in research and development, experiences indicate a mismatch in expectations with perceived power, funding and workload imbalances, a situation derogated as ‘parachute science’ or ‘helicopter research’. The research programme SPACES seeks to enhance North-South collaborations. As an inter- and transdisciplinary research programme focusing on the interactions between land, sea, atmosphere, biosphere and society, it aims to be a forum for fruitful partnerships. In this chapter, we carve out lessons learned from the nine projects involved in the programme’s second phase. Based on a survey amongst 66 SPACES II scientists, we explored their motivations for collaboration, their involvement in decision-making, the assigned resources and workloads as well as conflicts between Northern and Southern teams. Furthermore, we conducted bibliometric analyses and observed an intensification of the North-South co-authorship network over time. We conclude that SPACES can be considered a success as researchers acted largely as peers on an equal footing. Nevertheless, our insights show that (1) the asynchrony in funding is a threat for effective collaborations, (2) continuous project evaluation should incorporate a North-South component and (3) collaborative publications should be formalised as a tool for integration.