bluuebunny/crossref_metadata_2025_split huggingface dataset:
Ten‐year experience in the clinical management of intralobar pulmonary sequestration in children
Authors: Liu Chenyu , Cheng Kaisheng , He Taozhen , Yuan Miao , Luo Dengke , Xu Chang 
Published: December 2022

AbstractObjectivesIntralobar pulmonary sequestration (ILS) is rare and its optimal clinical management remains ambiguous. This study aimed to introduce our 10‐year experience in clinical management of ILS. And the application of our novel surgical method, thoracoscopic anatomical lesion resection (TALR) on ILS was introduced.Materials and MethodsPatients with ILS who received treatment between December 2010 and 2020 were included in this study, retrospectively. A binary logistic regression model was used to assess risk factors for preoperative symptoms. Intraoperative and postoperative outcomes were compared between the thoracoscopic lobectomy and lung‐sparing surgery groups.ResultsA total of 112 patients were included in this study. Age and maximum cyst diameter were risk factors for preoperative symptoms. Lung‐sparing surgery proved to be safe and feasible with no residual lesions.ConclusionsThe overall prognosis of early thoracoscopic surgery for ILS was good. Lung‐sparing surgery, especially TALR could be used as a first‐line surgery for ILS. It may resolve the long‐standing controversy over whether surgery for asymptomatic patients with ILS.
Inhaled antibiotics in children with tracheostomy tubes: A descriptive study
Authors: Gipsman Alexander , Prero Moshe , Toltzis Philip , Craven Daniel 
Published: December 2022

AbstractIntroductionRespiratory tract infections (RTIs) are common in children with tracheostomy tubes. Anecdotally, inhaled antibiotics are commonly prescribed, although to date there are no studies describing their use in this patient population. The objective of this study was to assess the variability of this practice at a single tertiary care children's hospital.MethodsAll children admitted to our hospital with a tracheostomy tube who were prescribed inhaled antibiotics between 2013 and 2020 were included. Patient characteristics and data regarding inhaled antibiotic use were obtained retrospectively from the electronic medical record.ResultsA total of 424 courses of inhaled antibiotics were prescribed during the study period. 296 (69.8%) courses were prescribed to treat an acute RTI, whereas 128 (30.2%) were prescribed prophylactically to prevent RTIs. 58.9% of children with tracheostomy tubes hospitalized during the study period received at least one course of inhaled antibiotics. The most common antibiotics prescribed were tobramycin and gentamicin; several different doses were used. In 53.2% of treatment courses, inhaled antibiotics were co‐prescribed with systemic antibiotics. Therapy duration for treatment varied from 3 to 28 days. Respiratory cultures were used variably and antimicrobial susceptibility was often not taken into account when prescribing inhaled antibiotics.ConclusionsInhaled antibiotics were frequently prescribed as treatment and prophylaxis in children with tracheostomy tubes at our center, with significant variation in the prescribed antibiotic type, dose, frequency, duration, and co‐prescription with systemic antibiotics. Prospective studies are needed to define best practice regarding inhaled antibiotics in this patient population.
Authorised cheat sheets in undergraduate biology: Using pictographic organisers to foster student creative cognition
Authors: Oliveira Alandeom W. , Brown Adam O. , Day Katelyn , Saviolli Rebecca , Campbell Savannah Joh , Potkins Heather , Weld Joanna M. 
Published: December 2022

AbstractScience student development of creative thinking ability is not sufficiently promoted and can even be inadvertently discouraged by current methods of instruction. Aimed at addressing this issue, the present study examined an undergraduate biology course in which scientific content instruction and creative drawing were integrated through use ofauthorised cheat sheets(personalised visual aids that students draw to bring for consultation during course examinations). Through a mixed‐method analysis, we sought to identify the forms of student cognition that resulted, and how effective this pedagogical strategy was in promoting student creativity. Results indicate predominance of intermediary levels of student creative performance centred on the alteration of ideas and images encountered during the course (83% of drawings). In contrast, creation of original and novel images was considerably less frequent (only 6% of drawings). Authorised cheat sheets were found to be effective as a pedagogical tool for promoting student creativity in the form of structured imagination. Rather than limitless and unconstrained, the resulting student creativity was structured (constrained) by existing conceptual knowledge. Illuminating the relationship between pedagogical tools in a science classroom and students' emergent creativity, the present study underscores the critical need for educators to support student development as future creative professionals.
Novel attack‐defense framework for nonlinear complex networks: An important‐data‐based method
Authors: Wang Xun , Tian Engang , Wei Bin , Liu Jinliang 
Published: December 2022

AbstractThis article addresses the state estimation problem for a class of nonlinear complex networks (CNs) under attack. First, a novel important‐data‐based (IDB) attack strategy is skillfully proposed from the adversary's point of view to maximize the attack effect. Different from most existing attack models, the IDB attacker has the ability to eavesdrop measurements and only attacks the packets which play an important role in the system. As such, a larger system performance degradation can be expected. Second, a new kind of resilient estimator is designed, from the perspective of the defenders, to alleviate the negative effect of the attack. In a word, a novel unified attack‐defense framework for nonlinear CNs is established. In order to make up for the defect that the IDB attacker's parameter is unknown to the defender, an algorithm is developed to approximate the attack parameter. With the help of the Lyapunov functional method, sufficient conditions are obtained to resist the proposed IDB attack and ensure the performance of the augmented system. At last, two examples are given to demonstrate the destructiveness of the proposed IDB attack strategy and the effectiveness of the developed resilient estimator, respectively.
1‐independent percolation on ℤ2×Kn
Authors: Falgas‐Ravry Victor , Pfenninger Vincent 
Published: December 2022

AbstractA random graph model on a host graph is said to be 1‐independent if for every pair of vertex‐disjoint subsets of , the state of edges (absent or present) in is independent of the state of edges in . For an infinite connected graph , the 1‐independent critical percolation probability is the infimum of the such that every 1‐independent random graph model on in which each edge is present with probability at least almost surely contains an infinite connected component. Balister and Bollobás observed in 2012 that tends to a limit in as , and they asked for the value of this limit. We make progress on a related problem by showing that
In fact, we show that the equality above remains true if the sequence of complete graphs is replaced by a sequence of weakly pseudorandom graphs on vertices with average degree . We conjecture the answer to Balister and Bollobás's question is also .
Iterated tour partitioning for Euclidean capacitated vehicle routing
Authors: Mathieu Claire , Zhou Hang 
Published: December 2022

AbstractWe give a probabilistic analysis of the unit‐demand Euclidean capacitated vehicle routing problem in the random setting. The objective is to visit all customers using a set of routes of minimum total length, such that each route visits at most customers. The best known polynomial‐time approximation is the iterated tour partitioning (ITP) algorithm, introduced in 1985 by Haimovich and Rinnooy Kan. They showed that the solution obtained by the ITP algorithm is arbitrarily close to the optimum when is either or , and they asked whether the ITP algorithm was “also effective in the intermediate range”. In this work, we show that the ITP algorithm is at best a ‐approximation, for some positive constant , and is at worst a 1.915‐approximation.
Global food stability and its socio‐economic determinants towards sustainable development goal 2 (Zero Hunger)
Authors: Chen Xi , Shuai Chenyang , Wu Ya 
Published: December 2022

AbstractFood security is guaranteed only when unexpected shocks, e.g., epidemics, economic crises, and extreme climates can be well responded to the stable food supply. Food stability, which is not exclusive of the status that we have enough food stock to satisfy a population's food demand to avoid people from hunger for a certain period until the regular food supply recovers, has never been quantified. Here, we propose a new metric, the ratio of stock to demand, to quantify how domestic food consumption need of a population can be satisfied by the domestic food stock. This study collects the data available for 117 economies from 1991 to 2018 to analyze the grain stock‐demand ratio (GSDR) and its determinants of the world. In terms of GSDR, global food stability has increased. In particular, the increased stability found expression in Asia and Africa. The increased stability was mainly driven by the growth of grain stock‐production ratio (GSPR) and grain cropping yield (GCY) most significantly from 2000 to 2010 and the decrease of average labor input in unit agricultural land (ALI) majorly from 1991 to 2000. Meanwhile, GSDR was pulled down significantly by the sharp fall of grain crop land (% of total agricultural land) (GCL) from the year 1991 to 2000 and continuous decrease of employment in agriculture (% of total employment) (EIA) particularly from 2000 to 2018. Based on the results, policy suggestions are proposed towards sustainable development goal 2 (Zero Hunger).
Dynamic supply chains with endogenous dispositions
Authors: Paine James 
Published: December 2022

AbstractThe movement of goods through a supply chain depends on both the physical flow of goods and on the economic decisions of each entity along the chain, including price discovery and inventory disposition decisions. This paper presents a methodological contribution to the system dynamics and supply chain research communities by developing a novel framework for supply chain models by combining three classic modeling methods: co‐flow differential equation structures, spot price discovery, and multinomial logistic choice modeling. The relative economic values of possible dispositions of goods, including outright disposal, are considered. For work‐in‐progress, development is considered in terms of the economic value that an additional unit of time will bring to the finished good, and the interplay of these considerations drive goods through, or out of, supply chains. Incorporating these mechanisms can produce materially different behavior modes and can be applied to multiple levels of aggregation within a production process. © 2022 The Author. System Dynamics Review published by John Wiley & Sons Ltd on behalf of System Dynamics Society.
SCuNPs‐Catalyzed Solventless Oxidative [3+2] Azide‐Olefin Cycloaddition: An Efficient Protocol For Di‐ And Trisubstituted 1,2,3‐Triazole Synthesis
Authors: Sultana Jasmin , Dutta Bidyutjyoti , Mehra Sanjay , Rohman Shahnaz S. , Kumar Arvind , Guha Ankur K. , Sarma Diganta 
Published: December 2022

AbstractA starch capped copper nanoparticles (SCuNPs) promoted solvent free methodology has been developed for oxidative [3+2] azide‐olefin cycloaddition reaction. The reactions employ atmospheric O2/DMSO as oxidant to furnish an assortment of disubstituted and trisubstituted 1,2,3‐triazoles. This method is well‐suited not only with acyclic terminal olefins, but also with cyclic and open chain internal olefins. The proposed mechanism was validated with the help of DFT calculations. The triazole formation proceeds through exergonic pathway and the activation barriers are not very high which helps in the easy formation of triazole derivative.
DFT Studies on the Molecular Structure, Regioisomerism, Ground and Excited state Charge Transfer Properties of Spiro‐heterocycles
Authors: C R Anumol , Jose Densely , Joy Sherin 
Published: December 2022

AbstractThe electronic structure, stereochemical aspects and charge transfer properties of the spiro compound (5S,8S) spiro‐{6‐phenyl‐1‐aza‐3‐oxa‐7‐thia‐bicyclo[3,3,0]‐octene‐8,3’(2’H)‐indol}‐2’‐one (spiro bicyclo adduct) synthesized using the multi‐component reaction via 1,3‐dipolar cycloaddition of isatin and thioproline with the dipolarophile phenylacetylene have been studied. The two lowest energy regio‐isomers of the spiro heterocycle formed from the stereospecific dipolar reaction have been analysed along with the electron‐withdrawing and releasing substituents using DFT method at the CAM‐B3LYP/6‐311++G(d,p) level of theory. The atomic charges and the stabilization energy due to the intramolecular charge delocalization process calculated using the natural orbitals at the different molecular sites reveal the different donor‐acceptor interactions occurring in the system. The intramolecular electronic transitions (specifically n to π* and π to π*) is found to occur from the localized donor end component to the acceptor end components in the multi‐component system. The hole produced by the ionization of the entities is found to migrate from the thioproline component to the phenyl acetylene part in a time scale of around 4 fs. The electron‐withdrawing and donating substituents on the spirobicyclo adduct have been proven to tune the excited and ground state charge transfer properties uniquely. The results can shed light on how multi‐component reactions can be directed to produce spiro adducts with versatile applications.
Accuracy of Computational Chemistry Methods to Calculate Organic Contaminant Molecular Properties
Authors: Bonnot Kevin , Benoit Pierre , Hoyau Sophie , Mamy Laure , Patureau Dominique , Servien Rémi , Rapacioli Mathias , Bessac Fabienne 
Published: December 2022

AbstractThe quantitative structure activity relationship (QSAR) methodology has been developed and extensively used to predict unknown environmental data for compounds that have not been experimentally studied yet. QSAR is based on a large series of descriptors: such as the number of atoms, the number of bonds… (descriptive), or based on the 2D structure of the molecule (connectivity indices…) or on its 3D structure (dipole moment, polarizability…). Among them, quantum‐based 3D descriptors appear as promising tools to predict macroscopic environmental properties. For a set of 104 pharmaceuticals and personal care products, four quantum‐based 3D descriptors (electric dipole moment, polarizability, HOMO energy and ionization potential) were calculated using different computational chemistry strategies involving a conformational search followed by local quenches within three different frameworks: density functional theory (DFT), semi‐empirical Austin Model 1 (AM1) approach, and density functional based tight binding (DFTB). Comparing the results obtained using each framework highlights the necessity of a comprehensive conformational search and the use of an accurate potential for the local quenches. Using the combination of a global exploration through molecular dynamics with local quenches at B3LYP/6‐31G* (DFT) allows the calculation of accurate and tractable quantum‐based 3D descriptors.
A Density Functional Theory and Molecular Dynamics Study of Antifolate Molecules under Physiological Conditions
Authors: Mazumdar Pradyumna , Kashyap Angarag , Choudhury Diganta , Borgohain Gargi 
Published: December 2022

AbstractThe current study mainly focuses on the investigation of the antioxidant property and the dynamic behaviour of four antifolate molecules and comparision with folic acid. DFT (wB97X/6‐31+G(d)) level of theory was employed to calculate the N‐H bond dissociation energy (BDE) of the heterocyclic amino group and vertical ionization potential (IPv) of the molecules in water. The results reveal that studied antifolate molecules are very similar to folate with respect to the antioxidant property. Spin density plots and second‐order perturbation energies (E2) were calculated to show the stability of the hydrogen abstracted radicals and radical cations resulting from the folate and antifolate molecules. In addition, MD simulations were carried out to investigate conformational stability of molecules. Various properties like hydrogen bond, RMSD, SASA, cluster structure analysis were explored to study the conformational behaviour of the molecules. The results obtained from MD simulations are again very similar for folate and antifolates under investigation. The results obtained from the current study would help to understand the interaction of the antifolate molecules with folic acid receptors and also to design new molecules with better activity as drugs.
Efficient ZnCr LDH/monoclinic‐WO3 composites for Degradation of Tetracycline under Visible Light
Authors: Jemini  , Singh Satnam , Pal Bonamali 
Published: December 2022

AbstractRecently, efficient removal of antibiotics like Tetracycline (TC) from wastewater is emerging as a crucial problem. However, low adsorption capacity and high cost of photocatalysts limit their utility. In this context, monoclinic tungsten trioxide (WO3) loaded ZnCr layered double hydroxide (LDH) composites (ZnCr‐xWO3 x=10 and 20 %) are prepared by co‐precipitation method and characterized by several techniques viz. X‐Ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), Raman, Photoluminescence (PL), Field‐Emission Scanning Electron Microscopy (FE‐SEM), Brunauer Emmett Teller (BET), Diffuse Reflectance Spectroscopy (DRS) and Dynamic Light Scattering (DLS). The XRD pattern confirms the formation of ZnCr LDH and its composites with monoclinic‐WO3. Bond vibrations and phase transitions were explored with the help of FTIR and Raman spectra. The BET analysis for ZnCr LDH and ZnCr‐10WO3 composite shows surface area as 27.439 m2/g and 47.691 m2/g. The higher photocatalytic performance of the composites formed is due to enhanced specific surface area and better separation efficiency of photo‐generated electrons and holes through conventional class II hetero junction between ZnCr LDH and monoclinic‐WO3. The kinetics studies performed shows better fit for pseudo first order reaction with maximum degradation efficiency and rate constant for ZnCr‐10WO3 (i. e., 86.7 % and 1.5×10−2 min−1).
Anion Exchange Reaction of CsPbBr3 Perovskite Nanocrystals: Affinity of Halide Ion Matters
Authors: Divya P. , Anagha G. , Nharangatt Bijoy , Chatanathodi Raghu , Sabrin H. , Nourin N. , Fausia K. H. , Padmakumar K. , Jose Deepthi , Sandeep K. 
Published: December 2022

AbstractThe affinity of chloride/iodide ions to replace the lattice sites of bromide ions in the CsPbBr3 nanocrystals by anion exchange reactions is investigated. In the presence of an equal number of iodide and chloride ions, the absorption and emission of lead halide perovskites are found to be red‐shifted as a result of the preferential anion exchange with the iodide ions. In order to initiate the anion exchange reactions with the chloride ions from a mixture of chloride and iodide ions, a minimum of 66 % of chloride ions, is essential to observe a significant change. The differential affinity of chloride/iodide ions to substitute bromide ions in CsPbBr3 perovskite is also substantiated using density functional theory (DFT) calculation. Understanding the interactions in the crystal structure of lead halide perovskites can give directions to tune the material properties in the nanoscale for various applications in science and technology.
Dissolved Oxygen Strategy for Synthesizing MnO2 and its Application for Circulating Wastewater Treatment
Authors: Xia Zi‐Wei , Zheng Jing , Zhang Min , Yin Xue‐Bo 
Published: December 2022

AbstractManganese dioxide (MnO2) is promising and widely used for catalytic oxidation, energy conversion/storage, environmental remediation, and biomedicine. Its synthesis has been extensively concerned, but strong oxidants, high temperature, and long reaction time are often required. Here we proposed the dissolved oxygen strategy for oxidization of Mn2+ at pH 12 to obtain MnO2 with green, high feasibility, and low cost. The oxygen dissolved in water was used as oxidant to oxidize Mn2+ ions at pH 12 for the formation of MnO2 heated at 55 °C for 1 h. The process is confirmed with the theoretical calculation from Nernst equation. The precipitate was collected and dried as MnO2 with small particles with large amounts of oxygen defective sites as validated with XPS, SEM, BET, and XRD results. Our MnO2 exhibits higher oxidation capacity than commercially available MnO2 as confirmed with the oxidization of methylene blue and streptomycin. By adjusting the temperature and pH, the organics were removed and MnO2 become Mn2+ ions again. Thus, we proposed a circulating water treatment strategy as the produced Mn2+ was transferred into MnO2 again after adjusted pH to 12 and thermal treatment. We hope the simple and green preparation strategy of MnO2 with low cost can expand the applications of MnO2.
Simplified Y6‐Based Nonfullerene Acceptors: In‐Depth Study on Molecular Structure–Property Relation, Molecular Dynamics Simulation, and Charge Dynamics
Authors: Yuk Dohun , Jee Min Hun , Koh Chang Woo , Park Won‐Woo , Ryu Hwa Sook , Lee Dongchan , Cho Shinuk , Rasool Shafket , Park Sungnam , Kwon Oh‐Hoon , Kim Jin Young , Woo Han Young 
Published: December 2022

AbstractTwo new Y6 derivatives of symmetrical YBO‐2O and asymmetrical YBO‐FO nonfullerene acceptors (NFAs) are prepared with a simplified synthetic procedure by incorporating octyl and fluorine substituents onto the terminal 2‐(3‐oxo‐2,3‐dihydro‐1H‐inden‐1‐ylidene)malononitrile (INCN) moiety. By moving the alkyl substituents on the Y6 core to the terminal INCN moiety, the lowest unoccupied molecular orbital of the YBO NFAs increases without decreasing solubility, resulting in high open‐circuit voltages of the devices. Molecular dynamics simulation shows that YBO‐2O/‐FO preferentially form core–core and terminal–terminal dimeric interactions, demonstrating their tighter packing structure and higher electron mobility than Y6, which is consistent with 2D grazing incidence X‐ray scattering and space charge limited current measurements. In blend films, the hole transfer (HT) from YBO‐2O/‐FO to the polymer donor PM6 is studied in detail by transient absorption spectroscopy, demonstrating efficient HT from YBO‐FO to PM6 with their suitable energy level alignment. Despite the simplified synthesis, YBO‐FO demonstrates photovoltaic performance similar to that of Y6, exhibiting a power conversion efficiency of 15.01%. Overall, this design strategy not only simplifies the synthetic procedures but also adjusts the electrical properties by modifying the intermolecular packing and energy level alignment, suggesting a novel simplified molecular design of Y6 derivatives.