bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Coordinate Reaction Model: An Obstacle to Interpreting the Emergence of Chemical Complexity
Authors: Ribó Josep M. , Hochberg David 
Published: July 2021

AbstractThe way chemical transformations are described by models based on microscopic reversibility does not take into account the irreversibility of natural processes, and therefore, in complex chemical networks working in open systems, misunderstandings may arise about the origin and causes of the stability of non‐equilibrium stationary states, and general constraints on evolution in systems that are far from equilibrium. In order to be correctly simulated and understood, the chemical behavior of complex systems requires time‐dependent models, otherwise the irreversibility of natural phenomena is overlooked. Micro reversible models based on the reaction‐coordinate model are time invariant and are therefore unable to explain the evolution of open dissipative systems. The important points necessary for improving the modeling and simulations of complex chemical systems are: a) understanding the physical potential related to the entropy production rate, which is in general an inexact differential of a state function, and b) the interpretation and application of the so‐called general evolution criterion (GEC), which is the general thermodynamic constraint for the evolution of dissipative chemical systems.
Catalyst Deactivation During Rhodium Complex‐Catalyzed Propargylic C−H Activation
Authors: Möller Saskia , Jannsen Nora , Rüger Julia , Drexler Hans‐Joachim , Horstmann Moritz , Bauer Felix , Breit Bernhard , Heller Detlef 
Published: July 2021

AbstractDetailed mechanistic investigations on our previously reported synthesis of branched allylic esters by the rhodium complex‐catalyzed propargylic C−H activation have been carried out. Based on initial mechanistic studies, we present herein more detailed investigations of the reaction mechanism. For this, various analytical (NMR, X‐ray crystal structure analysis, Raman) and kinetic methods were used to characterize the formation of intermediates under the reaction conditions. The knowledge obtained by this was used to further optimize the previous conditions and generate a more active catalytic system.
Imidazolium‐Functionalized Chemically Robust Ionic Porous Organic Polymers (iPOPs) toward Toxic Oxo‐Pollutants Capture from Water
Authors: Sen Arunabha , Dutta Subhajit , Dam Gourab K. , Samanta Partha , Let Sumanta , Sharma Shivani , Shirolkar Mandar M. , Ghosh Sujit K. 
Published: July 2021

AbstractFabricating new and efficient materials aimed at containment of water contamination, in particular removing toxic heavy metal based oxo‐anions (e. g. CrO42−, TcO4−) holds paramount importance. In this work, we report two new highly stable imidazolium based ionic porous organic polymers (iPOPs) decorated with multiple interaction sites along with electrostatics driven adsorptive removal of such oxo‐anions from water. Both the iPOPs (namely, iPOP‐3 and iPOP‐4) exhibited rapid sieving kinetics and very high saturation uptake capacity for CrO42− anions (170 and 141 mg g−1 for iPOP‐3 and iPOP‐4 respectively) and ReO4− (515.5 and 350.3 mg g−1 for iPOP‐3 and iPOP‐4 respectively), where ReO4− anions being the non‐radioactive surrogative counterpart of radioactive TcO4− ions. Noticeably, both iPOPs showed exceptional selectivity towards CrO42− and ReO4− even in presence of several other concurrent anions such as Br−, Cl−, SO42−, NO3− etc. The theoretical binding energy calculations via DFT method further confirmed the preferential interaction sites as well as binding energies of both iPOPs towards CrO42− and ReO4− over all other competing anions which corroborates with the experimental high capacity and selectivity of iPOPs toward such oxo‐anions.
Pd‐Catalyzed 2,3‐Allenylation of Oxindoles with 2,3‐Allenylic Carbonates
Authors: Lin Jie , Jia Minqiang , Ma Shengming 
Published: July 2021

Main observation and conclusionAllenes and oxindoles are two classes of very important compounds for medicinal chemistry and organic chemistry. Thus, it is of high interest to combine an allene and an oxindole into one molecule. Herein, the first example of palladium‐catalyzed exclusive 2,3‐allenylation reaction of oxindoles with 2,3‐allenylic carbonates has been successfully developed. A rationale for the selectivity of 2,3‐allenylation over the expected 1,3‐alkadienylation has been proposed.
Piezoelectric Crystals as an Example for Structure‐Property‐Relation
Authors: Broß Cara , Plöger Tobias , Enzingmüller Carolin , Parchmann Ilka 
Published: July 2021

AbstractDie in diesem Artikel vorgestellte Unterrichtseinheit thematisiert das Basiskonzept der Struktur‐Eigenschafts‐Beziehungen anhand des Phänomens der Piezoelektrizität. Die Unterrichtseinheit ist für den Chemieunterricht in der Sekundarstufe I ausgelegt und bildet eine gewinnbringende Ergänzung zu der Betrachtung von Struktur‐Eigenschafts‐Beziehungen bei Salzen. Das interessante und zukunftsrelevante Phänomen der Piezoelektrizität wird auf unterschiedlichen Abstraktionsebenen untersucht, auf denen Zusammenhänge zwischen Struktur und Eigenschaften herausgestellt werden. Durch diese Vorgehensweise kann das Basiskonzept als strukturierendes Element des Fachwissens gefestigt werden. Zudem wird durch die sukzessive Konkretisierung der fachlichen Erklärung des Phänomens das komplexe Thema zugänglich und verständlich. Neben diesem theoretischen Zugang zum Phänomen züchten die Schüler:innen eigene piezoelektrische Kristalle, anhand derer sie anschließend den piezoelektrischen Effekt in einem selbstkonstruierten Versuchsaufbau messen können.
Polynomial analogy‐based software development effort estimation using combined particle swarm optimization and simulated annealing
Authors: Shahpar Zahra , Bardsiri Vahid Khatibi , Bardsiri Amid Khatibi 
Published: July 2021

SummarySoftware development effort estimation is an effective factor in the success or failure of software projects. There are several methods to estimate the effort of software projects, the most common of which is analogy‐based estimation (ABE). In this article, a polynomial version of ABE (named PABE) is presented, in which, the project effort is calculated based on a polynomial ensemble of different ABE models. To optimize the controllable parameters of the PABE model, a combined global–local search metaheuristic algorithm based on particle swarm optimization and simulated annealing is utilized in two steps. At the first step, for each similarity and adaptation function, the optimized ABE model is determined by exploiting the optimal value of feature weights, the number of similar projects, and other parameters of the ABE model. Then, at the second step, the amount of effort attained by the optimized models is used for estimating the final effort by the proposed polynomial equation. The proposed PABE method has been successfully executed on five well‐known software effort estimation datasets: Maxwell, Albrecht, Cocomo81, Desharnais, and Kemerer. Obtained results show the superiority of the proposed PABE model in terms of accuracy and efficiency compared to other techniques.
An efficient field programmable gate array based hardware architecture for efficient motion estimation with parallel implemented genetic algorithm
Authors: Teja Nandireddygari Ramya , Arunmetha S. , Bachu Srinivas 
Published: July 2021

SummaryThe main idea of this article is to propose a hardware design of block matching (BM) algorithm for an efficient motion estimation (ME) strategy in a field programmable gate array platform based on a parallel implemented genetic algorithm (GA). Easiness and the effectiveness of the BM algorithm while implementing have a major drawback of low quality and computationally cost expensive during the process of ME. Therefore, here in this article, we suggest GA based BM for a quick and cost‐effective computation of motion vectors, without negotiating the quality factor. The ME carried out for various video sequences is implemented by using Xilinx ISE Design Suite 14.1. Delay, time, area, power, PSNR, MSE, SNR, SSIM, and NRMSE are the metrics used for analyzing the performance, and the simulation outcome shows that this parallel implemented BM architecture design shows an exotic improvement in time, quality and in utilization of power on estimating the motion than that of the conventional designs.
Family environmental factors in at‐risk mental states for psychosis
Authors: Hinojosa‐Marqués Lídia , Domínguez‐Martínez Tecelli , Barrantes‐Vidal Neus 
Published: July 2021

AbstractThe family environment represents an important psychosocial factor that impacts psychosis prognosis, but little is known about its effect on the at‐risk stages of psychosis. This study presents a comprehensive review and summarizes the state of the art of study on the wide range of family factors related to family functioning in the At‐Risk Mental State (ARMS) for psychosis, as well as family interventions in ARMS individuals. Publications were retrieved by an extensive search on MEDLINE, PsycINFO and SCOPUS (1990–2020). Expressed Emotion is the most studied variable in ARMS literature, but there is scarce evidence of the role of other significant family factors at the ARMS stage. Overall, high Expressed Emotion did not appear to be reactive to ARMS patients' poor clinical status. However, initial evidence has suggested that relatives' beliefs about the disorder may play a significant role, either as mediators of these relationships or as predictors of Expressed Emotion. Available literature yet to yield a consistent pattern of findings on the association between Expressed Emotion or other family functioning indicators and negative outcomes, but some longitudinal studies highlight the greater potential for the protective effects of positive family environments at the ARMS stage. Family‐based interventions have demonstrated benefits for both ARMS individuals and family dynamics. An increased focus on the impact of the at‐risk stage of illness on relatives' mental well‐being is required to provide family support based on their needs and to clarify the mechanisms leading to dysfunctional family dynamics during the critical ARMS period.
Native forest cover safeguards stream water quality under a changing climate
Authors: Piffer Pedro Ribeiro , Tambosi Leandro Reverberi , Ferraz Silvio Frosini de Barros , Metzger Jean Paul , Uriarte María 
Published: July 2021

AbstractEnsuring a sufficient and adequate supply of water for humans and ecosystems is a pressing environmental challenge. The expansion of agricultural and urban lands has jeopardized watershed ecosystem services and a changing climate poses additional risks for regional water supply. We used stream water quality data collected between 2000 and 2014, coupled with detailed precipitation and land cover information, to investigate the effects of landscape composition and short‐term precipitation variability on the quality of water resources in the state of São Paulo, Brazil. The state is home to over 45 million people and has a long history of human landscape modification. A severe drought in 2014–2015 led to a major water crisis and highlighted the fragility of the regional water supply system. We found that human‐dominated watersheds had lower overall water quality when compared to forested watersheds, with urban cover showing the most detrimental impacts on water quality. Forest cover was associated with a better overall water quality across the studied watersheds, with forested watersheds having low turbidity and high dissolved oxygen. High precipitation led to increased turbidity and fecal coliforms levels and lower dissolved oxygen in streams but these effects depended on watershed land cover. High precipitation diluted concentrations of nitrogen and dissolved solids in highly urbanized watersheds but exacerbated turbidity in pasture‐dominated watersheds. Given the high costs of water treatment in densely populated regions, there is a pressing need to plan and manage landscapes in order to ensure adequate water resources. In tropical regions, maintaining or restoring native vegetation cover is a promising intervention to sustain adequate water quality.
Fungal–fungal and fungal–bacterial interactions in aquatic decomposer communities: bacteria promote fungal diversity
Authors: Baudy Patrick , Zubrod Jochen P. , Konschak Marco , Kolbenschlag Sara , Pollitt Annika , Baschien Christiane , Schulz Ralf , Bundschuh Mirco 
Published: July 2021

AbstractFungi produce a variety of extracellular enzymes, making recalcitrant substrates bioavailable. Thus, fungi are central for the decomposition of dead organic matter such as leaf litter. Despite their ecological importance, our understanding of relationships between fungal species diversity and ecosystem functioning is limited, especially with regard to aquatic habitats. Moreover, fungal interactions with other groups of microorganisms such as bacteria are rarely investigated. This lack of information may be attributed to methodological limitations in tracking the biomass of individual fungal species in communities, impeding a detailed assessment of deviations from the overall performance expected from the sum of individual species’ performances, so‐called net diversity effects (NDEs). We used fungal species‐specific biomolecular tools to target fungal–fungal and fungal–bacterial interactions on submerged leaves using four cosmopolitan aquatic fungal species and a stream microbial community dominated by bacteria. In microcosms, we experimentally manipulated fungal diversity and bacterial absence/presence and assessed functional performances and fungal community composition after 14 d of incubation. Fungal community data were used to evaluate NDEs on leaf colonization. The individual fungal species were functionally distinct and fungal cultures were on average more efficient than the bacterial culture. In absence of bacteria, NDEs correlated with growth rate (negatively) and genetic divergence (positively), but were predominantly negative, suggesting that higher fungal diversity led to a lower colonization success (niche overlap). In both absence and presence of bacteria, the overall functional performances of the communities were largely defined by their composition (i.e., no interactions at the functional level). In the presence of bacteria, NDEs correlated with genetic divergence (positively) and were largely positive, suggesting higher fungal diversity stimulated colonization (niche complementarity). This stimulation may be driven by a bacteria‐induced inhibition of fungal growth, alleviating competition among fungi. Resulting feedback loops eventually promote fungal coexistence and synergistic interactions. Nonetheless, overall functional performances are reduced compared to bacteria‐free cultures. These findings highlight the necessity to conduct future studies, investigating biodiversity–ecosystem functioning relationships using artificial systems, without exclusion of key organisms naturally co‐occurring in the compartment of interest. Otherwise, study outcomes might not reflect true ecological relationships and ultimately misguide conservation strategies.
Reconciling trait based perspectives along a trait‐integration continuum
Authors: Fontana Simone , Rasmann Sergio , de Bello Francesco , Pomati Francesco , Moretti Marco 
Published: July 2021

AbstractTrait based ecology has developed fast in the last decades, aiming to both explain mechanisms of community assembly, and predict patterns in nature, such as the effects of biodiversity shifts on key ecosystem processes. This body of work has stimulated the development of several conceptual frameworks and analytical methods, as well as the production of trait databases covering a growing number of taxa and organizational levels (from individuals to guilds). However, this breeding ground of novel concepts and tools currently lacks a general and coherent framework, under which functional traits can help ecologists organize their research aims, and serve as the common currency to unify several scientific disciplines. Specifically, we see a need to bridge the gaps between community ecology, ecosystem ecology, and evolutionary biology, in order to address the most pressing environmental issues of our time. To achieve this integration goal, we define a trait‐integration continuum, which reconciles alternative trait definitions and approaches in ecology. This continuum outlines a coherent progression of biological scales, along which traits interact and hierarchically integrate from genetic information, to whole organism fitness‐related traits, to trait syndromes and functional groups. Our conceptual scheme proposes that lower‐level trait integration is closer to the inference of ecoevolutionary mechanisms determining population and community properties, whereas higher‐level trait integration is most suited to the prediction of ecosystem processes. Within these two extremes, trait integration varies on a continuous scale, which relates directly to the inductive‐deductive loop that should characterize the scientific method. With our proposed framework, we aim to facilitate scientists in contextualising their research based on the trait‐integration levels that matter most to their specific goals. Explicitly acknowledging the existence of a trait‐integration continuum is a promising way for framing the appropriate questions, thus obtaining reliable answers and results that are comparable across studies and disciplines.
Direct Synthesis of Unsymmetrical Glycosyl Disulfides from Glycosyl Bromides
Authors: Kundu Monalisa , Misra Anup Kumar 
Published: July 2021

AbstractA significantly fast one step reaction condition has been developed for the synthesis of unsymmetrical anomeric glycosyl disulfide derivatives in excellent yield by the treatment of anomeric glycosyl bromides with a combination of carbon disulfide (CS2) and sodium sulfide nonahydrate (Na2S ⋅ 9H2O) in the presence of symmetrical alkyl, aryl and glycosyl disulfides at room temperature. Exclusive formation of anomerically beta‐disulfides was observed under the reaction conditions. Most of the reactions are high yielding and suitable for scale‐up synthesis.
A variational rigid‐block modeling approach to nonlinear elastic and kinematic analysis of failure mechanisms in historic masonry structures subjected to lateral loads
Authors: Portioli Francesco P. A. , Godio Michele , Calderini Chiara , Lourenço Paulo B. 
Published: July 2021

AbstractDisplacement‐based methods contained in recent standards for seismic safety assessment require the determination of the full nonlinear pushover curve for local failure mechanisms in historic masonry structures. This curve should reflect both the initial elastic behavior and the rigid body behavior after the activation of rocking. In this work, a rigid block model is proposed for the displacement‐based seismic assessment of local collapse mechanisms of these structures. Masonry is modeled as an assemblage of two‐dimensional rigid blocks in contact through frictional interfaces. Two types of contact models are formulated to capture, respectively, the pre and postpeak branches of the pushover curve: a unilateral elastic contact model, capturing the initial nonlinear behavior up to the force capacity of the structure, corresponding to the activation of the collapse mechanism, and a rigid contact model with finite friction and compressive strength, which describes the rigid‐body rocking behavior up to the attainment of the displacement capacity of the structure. Tension‐only elements are also implemented to model strengthening interventions with tie‐rods. The contact problems associated with the elastic and rigid contact models are formulated using mathematical programming. For both models, a sequential solution procedure is implemented to capture the variation of the load multiplier with the increasing deformation of the structure (P–Δ effect). The accuracy of the modeling approach in reproducing the pushover curve of masonry panels subjected to horizontal seismic loads is evaluated on selected case studies. The solution is first tested against hand calculations, existing analytical models, and distinct element simulations. Then, comparisons against experimental tests follow. As a final application, the failure mechanism and pushover curve of a triumphal masonry arch are predicted by the model and its seismic assessment is performed according to codified force‐ and displacement‐based methods, demonstrating the adequacy of the proposed tool for practice.
Cost‐effectiveness of oral cancer screening approaches by visual examination: Systematic review
Authors: Thankappan Krishnakumar , Subramanian Sujha , Balasubramanian Deepak , Kuriakose Moni Abraham , Sankaranarayanan Rengaswamy , Iyer Subramania 
Published: July 2021

AbstractThe present study is the first systematic review of papers that have performed a full economic evaluation on oral cancer screening strategies using visual oral examination. The review questions were (1) Is screening a cost‐effective strategy in oral cancer? (2) What is the most cost‐effective strategy among the different screening approaches in oral cancer? The main outcome measure was the incremental cost‐effectiveness ratio. The study identifies and reviews seven full economic evaluations. The included studies scored 75%–100% on the methodological appraisal. Majority of the studies reports that oral cancer screening is a cost‐effective strategy, especially in an opportunistic setting and high‐risk subset of patients. The results were sensitive to cost and effectiveness parameters. Oral cancer screening, though found cost‐effective, the uncertainty around these parameters necessitates additional studies that include better estimates in the modeling assessments. The heterogeneity in studies limited comparison and generalization.
Perceived barriers, relationship quality, and informal mentors: Adolescents' preference for disclosing about dating violence
Authors: Mapes Ayla. R. , Cavell Timothy A. 
Published: July 2021

AbstractThis study examined associations among adolescents' likelihood of disclosure about dating violence, perceptions of barriers to disclosure, and quality of the relationship with various sources of support. Data were gathered from 152 students in a southern high school. Results indicated youth perceived fewer barriers to disclosing to mentors compared with friends and parents, and youth reported highest relationships quality with informal mentors. However, youth indicated highest likelihood of disclosure to friends, followed by informal mentors and parents. Both relationship quality and perceived barriers to disclosure about dating violence were associated with likelihood of disclosure to friends and parents, but only relationship quality was related to likelihood of disclosure to informal mentors. Current findings (a) suggest adolescents' preferences for disclosing about dating violence are influenced by perceived barriers and relationship quality with sources of support and (b) highlight the promise of informal mentors as an additional resource for adolescents.