bluuebunny/crossref_metadata_2025_split huggingface dataset:
Biocompatible Ni‐doped CdSe/ZnS semiconductor nanocrystals for cellular imaging and sorting
Authors: Vyshnava Satyanarayana Swamy , Pandluru Gayathri , Kumar Kanderi Dileep , Panjala Shiva Prasad , Paramasivam Kameshpandian , Banapuram Swathi , Anupalli Roja Rani , Dowlatabad Muralidhara Rao 
Published: January 2022

AbstractQuantum dots (QD) with chemical composition
were successfully synthesized using a hydrothermal method and chemical precipitation. The nanocrystalline phase of the nanostructures was isolated and characterized using X‐ray diffraction (XRD). The mean crystalline size doped core/shell Ni‐dopant range was 9.0 ± 2.0 nm. The ferromagnetic data revealed the magnetic behaviour of
. The optical absorption measurements of these QDs were in the UV–visible light range 200–800 nm for a band gap value of 2.11 eV for
. This means that pure
and
underwent a redshift when compared with bulk CdSe. For
there was successful uptake by cell lines including HeLa and MCF‐7 for bioimaging and sorting applications.
Enantiocomplementary Michael Additions of Acetaldehyde to Aliphatic Nitroalkenes Catalyzed by Proline‐Based Carboligases
Authors: Kunzendorf Andreas , Saifuddin Mohammad , Poelarends Gerrit J. 
Published: January 2022

AbstractThe blockbuster drug Pregabalin is widely prescribed for the treatment of painful diabetic neuropathy. Given the continuous epidemic growth of diabetes, the development of sustainable synthesis routes for Pregabalin and structurally related pharmaceutically active γ‐aminobutyric acid (GABA) derivatives is of high interest. Enantioenriched γ‐nitroaldehydes are versatile synthons for the production of GABA derivatives, which can be prepared through a Michael‐type addition of acetaldehyde to α,β‐unsaturated nitroalkenes. Here we report that tailored variants of the promiscuous enzyme 4‐oxalocrotonate tautomerase (4‐OT) can accept diverse aliphatic α,β‐unsaturated nitroalkenes as substrates for acetaldehyde addition. Highly enantioenriched aliphatic (R)‐ and (S)‐γ‐nitroaldehydes were obtained in good yields using two enantiocomplementary 4‐OT variants. Our results underscore the synthetic potential of 4‐OT for the preparation of structurally diverse synthons for bioactive analogues of Pregabalin.
Recycling of Lithium‐Ion Batteries – Modeling Using Flat Sheet Supported Liquid Membranes
Authors: Regufe Maria João , Ribeiro Ana Mafalda , Ferreira Alexandre Filipe P. , Loureiro José Miguel 
Published: January 2022

AbstractTo meet the world climate goals, sustainable and efficient technologies will be required. Lithium‐ion batteries (LIBs) emerge as state‐of‐the‐art power sources for all modern consumer electronic devices. This way, the recovery of components plays an important role in the spent LIBs recycling processes. Also, the challenge of research and development of industries is to develop a high number of valuables using the minimum number of experiments, providing low‐cost processes. Two models to be employed in flat sheet supported liquid membranes (FSSLMs) to estimate the behavior of ion concentrations during operation are proposed. Applying the simplified model it is possible to predict the behavior of the system, based on few experiments. This advance can be exciting in industry, such as in the lithium recovery from LIBs using membranes.
Pedal to the Metal: The Homogeneous Catalysis of the Native Chemical Ligation Reaction
Authors: Diemer Vincent , Firstova Olga , Agouridas Vangelis , Melnyk Oleg 
Published: January 2022

AbstractThe native chemical ligation reaction of peptide thioesters with cysteinyl peptides is a pivotal chemical process in the production of native or modified peptides and proteins, and well beyond in the preparation of various biomolecule analogs and materials. To benefit from this reaction at its fullest and to access all the possible applications, the experimentalist needs to know the factors affecting its rate and how to control it. This concept article presents the fundamental principles underlying the rate of the native chemical ligation and its homogeneous catalysis by nucleophiles. It has been prepared to serve as a quick guide in the search for an appropriate catalyst.
A numerical study on the safety belt‐to‐pelvis interaction
Authors: Naseri Hosein , Iraeus Johan , Johansson Håkan 
Published: January 2022

AbstractThe slide of the lap belt over the iliac crest of the pelvis during vehicle frontal crashes can substantially increase the risk of some occupant injuries. A multitude of factors, related to occupants or the design of belt, are associated with this phenomenon. This study investigates safety belt‐to‐pelvis interaction and identifies the most influential parameters. It also explores how initial lap belt position influences the interaction between lap belt and pelvis. A finite element model of the interaction between lap belt with pelvis through a soft tissue part was created. Belt angle, belt force, belt loading rate and belt‐to‐body friction as belt design parameters, and pelvis angle, constitute parameters of soft tissue, and soft tissue‐to‐pelvis friction as occupant parameters were inspected. For the soft tissue part, subcutaneous adipose tissue with different thicknesses was created and the effect initial lap belt position may have on lap belt‐to‐pelvis interaction was investigated. The influential parameters have been identified as: the belt angle and belt force as belt design parameters and the pelvis angle and compressibility of soft tissue as occupant parameters. The risk for the slide of lap belt over the iliac crest of the pelvis was predicted higher as the initial lap belt positions goes superior to the pelvis. Of different submarining parameters, the lap belt angle represents the most influential one. The lap belt‐to‐pelvis interaction is influenced by the thickness of subcutaneous adipose tissue between lap belt and pelvis indicating a higher risk for obese occupants.
A novel similarity measure of link prediction in multi‐layer social networks based on reliable paths
Authors: Yang Ruoqian , Yang Chao , Peng Xingfang , Rezaeipanah Amin 
Published: January 2022

AbstractOnline social networks are an integral element of modern societies and significantly influence the formation and consolidation of social relationships. In fact, these networks are multi‐layered so that there may be multiple links between a user' on different social networks. In this article, the link prediction problem for the same user in a two‐layer social network is examined, where we consider Twitter and Foursquare networks. Here, information related to the two‐layer communication is used to predict links in the Foursquare network. Link prediction aims to discover spurious links or predict the emergence of future links from the current network structure. There are many algorithms for link prediction in unweighted networks, however only a few have been developed for weighted networks. Based on the extraction of topological features from the network structure and the use of reliable paths between users, we developed a novel similarity measure for link prediction. Reliable paths have been proposed to develop unweight local similarity measures to weighted measures. Using these measures, both the existence of links and their weight can be predicted. Empirical analysis shows that the proposed similarity measure achieves superior performance to existing approaches and can more accurately predict future relationships. In addition, the proposed method has better results compared to single‐layer networks. Experiments show that the proposed similarity measure has an advantage precision of 1.8% over the Katz and FriendLink measures.
Vehicular multihop intelligent transportation framework for effective communication in vehicular ad‐hoc networks
Authors: Theerthagiri Prasannavenkatesan , Gopala Krishnan Chandrasekaran 
Published: January 2022

AbstractIn the smart city, the presence of intelligent transportation systems (ITS) is much essential. The emerging vehicular ad‐hoc networks (VANET) technology offers a wide range of applications in transportation, mobility, connectivity, and safety applications. In this decade, vehicular traffic is a prime hassle. The actual‐instant traffic data to drivers along with navigation system would facilitate vehicles to select an excellent path. This article proposes hybrid VANET architecture for effective communication between vehicles. The proposed hybrid architecture uses the multihop routing algorithm to permit vehicles to enlarge their driving performance and road safety. The proposed hybrid vehicular multihop routing algorithm with intelligent transportation system (Hybrid VMR‐ITS) allows the transportation system for instantaneous communications between vehicles and road‐side units (RSUs) and vehicles‐traffic servers effectively. The proposed work enhanced the whole spatial usage of a road network by reducing average vehicle travel costs with a reduced traffic overhead of 4%–9% compared with existing works.
A survey on effects of adding explanations to recommender systems
Authors: Vultureanu‐Albişi Alexandra , Bădică Costin 
Published: January 2022

AbstractExplainable recommendations become essential when we need to improve the performance of recommendations and to increase user confidence. Explanations are effective when end users can build a complete and correct mental representation of the inferential process of a recommender system. This paper presents our view on the background regarding the implications of explainability applied to recommender systems. Our work contributes to the better understanding of the concept of explainable recommendation and it offers a broader picture of the development of further research in this field. Additionally, we contribute by providing a better understanding of the concept of human‐centered evaluation of explainable recommender systems.
Multi‐core accelerated simulation of x‐ray projection based on Unigraphics NX model
Authors: Zhang Shunli , Zhang Shang , Liu Yuanzhen , Zhang Yuhe , Zhang Haibo 
Published: January 2022

AbstractIn computed tomography, the simulation of x‐ray projection is very important for developing and evaluating image reconstruction methods. Currently, the computer aided design models have been used for projection simulation. Compared with the stereolithographic model, the Unigraphics NX (UG) model can describe complex objects with multiple materials. However, calculating the intersection of a ray with a UG model can only be performed by an internal function, which greatly decreases the efficiency of the projection simulation. Therefore, we propose a fast method for projection simulation based on multi‐core. In this method, we use the internal function to calculate the intersection points and the corresponding face normal vectors for a ray. By computing the dot product between the direction vector of the ray and the face normal vectors, we can determine the entry and exit point pairs, and further obtain the simulation projection. On this basis, the projection simulation tasks are evenly decomposed to multiple processes. Then, we invoke these processes by multi‐thread in a main process, and realize parallel implementation of the projection simulation. Numerical experiments demonstrate the accuracy and effectiveness of the method, and we can obtain nearly linear speedup of the multi‐core acceleration.
Control of aflatoxin using atoxigenic strains and irrigation management is complicated by maize hybrid diversity
Authors: Pekar Jacob J. , Murray Seth C. , Isakeit Thomas , Pruter Luke S. , Wahl Nancy J. , Brewer Michael J. 
Published: January 2022

AbstractMycotoxins produced by the fungus Aspergillus flavus are harmful to humans and animals that feed on contaminated products. This study was conducted to determine if there are any interactions between applications of an atoxigenic A. flavus, irrigation regimes, locations, and hybrids that affect contamination of maize (Zea mays L.). Total genotypic variation was 3.8% for transformed aflatoxin data, suggesting that the diverse hybrids used were a minor to moderate driver of aflatoxin variation in this experiment. Location (Loc) × year × irrigated (Irr) × genotype (Gen) for transformed aflatoxin explained 3.3% variation, which is useful in selecting reduced aflatoxin‐susceptible genotypes in differing environments. Variation from atoxigenic inoculation (Inoc) explained 2.7% variation and reduced aflatoxin accumulation by 11% on average. Location × Inoc explained 2.1% of variation, supporting the effectiveness of atoxigenic applications dependent on different locations. All effects containing Inoc × Gen totaled .45%, suggesting that genotypes could have a small influence on effectiveness of atoxigenic applications. These are critical components to understand that can aid a breeder in selecting aflatoxin‐tolerant germplasm.
Content, composition, and transfer of polyunsaturated fatty acids in an Arctic lake food web
Authors: Grosbois Guillaume , Power Michael , Evans Marlene , Koehler Geoff , Rautio Milla 
Published: January 2022

AbstractFreshwater fish production depends on the production and use of polyunsaturated fatty acids (n‐3 and n‐6 PUFA) from lower trophic levels. Here, we aimed to identify the main trophic pathways that support PUFA content in different fish species (mean 39.7 mg/g dry weight) used in the subsistence fishery of the Inuit community in Greiner Lake near Cambridge Bay (Nunavut, Canada). We used stable isotope and taxon‐specific PUFA stocks, to show that the lake food web was divided into distinctive pelagic and littoral benthic food webs and that different fish species obtained their PUFA from different sources within those food webs. The most concentrated fish in n‐3 PUFA was Arctic char (Salvelinus alpinus) that obtained nutritionally valuable PUFA compounds by feeding on pelagic zooplankton rich in the essential fatty acids EPA and DHA and on littoral prey with lower PUFA content. The pelagic consumer, lake whitefish (Coregonus clupeaformis), that fed on mysids and zooplankton was also rich in n‐3 PUFA. The least concentrated in n‐3 PUFA was lake trout (Salvelinus namaycush) that obtained PUFA from low n‐3 PUFA sticklebacks (Pungitius pungitius) and macroinvertebrates and from n‐3 PUFA‐rich littoral mysids. The benthic PUFA were entirely made of n‐6 fatty acids and no n‐3 PUFA were detected. We further quantified that from the mean daily phytoplankton production of 319 mg C·m−2·d−1, 2.9% was assimilated by zooplankton (9.4 mg C·m−2·d−1) and thereby made available to pelagic fish. The food webs to which fish belonged were supported by PUFA produced in the pelagic and benthic zones but likely complemented by inputs from the watershed. The description of the main PUFA pathways of the Greiner Lake food webs explains for the first time the trophic interactions and underlying mechanisms responsible for the health of the fish community in a high‐Arctic lake.
The effects of pollinator diversity on pollination function
Authors: Loy Xingwen , Brosi Berry J. 
Published: January 2022

AbstractPollination is a key ecological function of most terrestrial ecosystems. Decades of research on single‐trophic‐level communities, particularly plant communities, have helped to build the foundation of diversity–function theory. Yet as it stands, this theory appears to be less useful for intertrophic‐level functions such as pollination, as evidenced by empirical findings that are often inconsistent with theoretical expectations. In this review, we evaluate how canonical diversity–function theory has been applied to pollination function, focusing on empirical studies of the mechanisms that drive pollinator diversity–function relationships. We first identified key features of pollination function that have hampered reconciliation with current theory. We then examined terminology for mechanisms used to discuss the findings from pollinator diversity–function studies that are sometimes inconsistent with established ecological concepts. We propose a revised diversity–function framework and describe two non‐canonical diversity–function mechanisms that are particularly applicable to pollination. The first, “interactive functional complementarity,” was identified previously but remains overlooked. The second, a new diversity–function mechanism, “functional enhancement,” occurs when pollinator diversity increases within‐niche activity. Finally, we discuss experimental approaches necessary to detect diversity–function effects in pollination.
M(II) (M=Cu, Ni) Assisted C−S Bond Cleavage and Oxidative Dehydrogenation of Amine on Non‐Innocent Salen Type Ligand Platforms by Varying Nitrogen vs. Sulfur Coordination Atoms
Authors: Bag Jayanta , Barman Souvik , Maiti Biplab K. , Pal Kuntal 
Published: January 2022

AbstractHerein, we report two newly synthesized salen‐type ligands, 2,3‐bis((3,5‐di‐tert‐butyl‐2‐hydroxybenzyl)thio)maleonitrile (H2L1) and 2,3‐bis((3,5‐di‐tert‐butyl‐2‐hydroxybenzyl)amino)malenonitrile (H4L2), bearing different coordination sites (sulfur vs amine) at maleonitrile tethered moiety to investigate metal mediated non‐innocence chemistry of these ligands. Upon metallation, ligand H2L1 did not yield simple metal‐ligand complex, rather ligand was split into two organic fragments, dithiolene moiety (mnt)2− and phenol moiety via C−S bond cleavage wherein (mnt)2− formed a stable metal complex [M(mnt)2]2−. The C−S bond cleavage was interpreted in terms of strong p(π) … d(π) interaction between metal and dithiolene moiety in H2L1 ligand that invoked the intramolecular rearrangement facilitating C−S bond cleavage. Interestingly, the phenol moiety further transformed to either unprecedented 2,4‐di‐tert‐butyl‐6‐methylenecyclohexa‐2,4‐dienone (i. e. spiro compound; 5) or 2,4‐di‐tert‐butyl‐6‐(hydroxymethyl)phenol (6) depending on the temperature of reaction and type of metal ion used which was further predicted using DFT calculation. On the other hand, combined experimental and DFT studies explained that upon metallation, ligand H4L2 yielded non‐cleavage [M(H2L2)] (3 for M=Cu(II) and 4 for M=Ni(II) ) complex, which slowly oxidized at −NH−CH2‐(amine) region to −N=CH− (imine) in H2L2 ligand under aerobic environment via C−H bond activation, yielding [CuII(L3)] (1) (or [NiII(L3)] (2) complex (H2L3=oxidatively dehydrogenated product of H4L2 ligand.
Synthesis and Self‐Assembly of Amphiphilic Ferrocene‐Selenopeptide Conjugates
Authors: Maurya Shakti K. , Swaroop Pathak Sushil , Panchakarla Leela S. , Singh Harkesh B. 
Published: January 2022

AbstractFerrocene (Fc) conjugated selenopeptides were synthesized using a new modified solid‐phase peptide synthesis (SPSS) protocol and their self‐assembled nanostructure formation into spheres, nanofibers, and nanotubes studied. Four selenopeptide conjugates have been successfully prepared: two containing both selenocysteine (Sec) and Fc, the other two have either one of these units. These compounds were well‐characterized with various spectroscopic techniques, including 1D and 2D NMR. The importance of the Fc unit, aromatic moieties, and weak intermolecular interactions on the self‐assembled process was revealed by systematic morphological studies.
Synthetic Study of 5‐Hydroxymethylfurfural in Groebke‐Blackburn‐Bienaymé Reaction
Authors: de la Sovera Victoria , López Gloria V. , Porcal Williams 
Published: January 2022

AbstractIn the present study, we explored the reactivity of 5‐hydroxymethylfurfural (5‐HMF), a renewable platform chemical, as the aldehyde component in the Groebke‐Blackburn‐Bienaymé (GBB) multicomponent reaction. Given the limited stability of 5‐HMF under conventional conditions used for this reaction, acidic milieu in combination with high temperature or long reaction times, we explored factors which influence the course of the reaction (solvent, catalyst, time, and temperature) within the guidelines of previously reported green reaction conditions. Mild conditions and short reaction times were achieved to obtain good conversion and selectivity values. The reaction scope was exemplified by preparing a small compound library based on the optimized conditions varying the amidine and the isocyanide component. The hydroxymethylfuran moiety present in the GBB products, imidazo[1,2‐a]heterocycles, provides useful functionalization for further transformations, which could expand the diversity of the chemical space.
Acylation of Hexaphenylbenzene for the Synthesis of [5]Cumulenes
Authors: Johnson Matthew A. , Martin Max M. , Cocq Kévin , Jux Norbert , Ferguson Michael J. , Tykwinski Rik R. 
Published: January 2022

AbstractThe Friedel‐Crafts acylation of hexaphenylbenzene is reported, and the reaction favorably provides the monoacylated products1 aand1 b. The resulting ketones1 aand1 bare used as precursors for the formation of [5]cumulenes, including6 bin which the sterically demanding HPB moiety affords a diethynyl[5]cumulene that features significant stability (persistence) versus the analog6 cwhich lacks the HPB endgroups. The unsymmetrical substitution pattern of the two most soluble derivatives6 band6 c, allows for estimation of rotational barriers for diethynyl[5]cumulenes via VT NMR studies ofcis‐transisomerization. For both molecules, the barrier to rotation is ca. 15 kcal mol−1, which is attenuated in comparison to other [5]cumulenes due to the presence of the ethynyl endgroups.
Enantiocontrol over Acyclic Quaternary Stereocenters by Acylative Organocatalyzed Kinetic Resolution
Authors: Liu Xueyang , Pons Jean‐Marc , Monnier Valérie , Charles Laurence , Quintard Adrien , Bressy Cyril 
Published: January 2022

AbstractIn the present paper, we described the efficient enantioselective kinetic resolution (KR) of racemic diastereocontrolled secondary alcohols bearing a quaternary stereocenter using a commercially available chiral isothiourea organocatalyst. This methodology is a general KR leading to the enantiocontrol of acyclic quaternary stereocenter with high levels of stereoselectivity (s up to 185) on a large scope. The hydroxyl function can easily serve as a traceless group by oxidation or reduction process.
Quantification of allantoin and other metabolites of the purine degradation pathway in human plasma samples using a newly developed HILIC‐LC‐MS/MS method
Authors: Andries Asmin , Feyaerts Alan , Mekahli Djalila , Van Schepdael Ann 
Published: January 2022

AbstractThe development of a simple HILIC‐LC‐MS/MS method to quantify the plasma levels of allantoin, inosine, hypoxanthine, and adenosine, using stripped plasma for the bioanalytical method validation, was the purpose of this study. Chromatographic separation conducted using an XBridge BEH Amide column (2.1 × 150 mm, 3.5 μm) was achieved under gradient elution with two mobile phases: 0.1% formic acid–ACN (5:95) and 0.1% formic acid–ACN (50:50). Multiple reaction monitoring MS detection was performed using a triple quadrupole.The method validation experiments were performed according to the European Medicines Agency and the U.S. Food and Drug Administration guidelines. The lower LOQ was 50 nM, 5 nM, 20 nM, and 2 nM for allantoin, inosine, hypoxanthine, and adenosine, respectively. The recovery was repeatable and stable. The intraday precision ranged from 1.6% to 6.5%, while the interday precision ranged from 3.4% to 58.7%. Therefore, it is necessary to make a matrix‐matched calibration curve each day to overcome this issue. Since the quality control samples’ stability did not always comply with the guidelines, the samples need to be analyzed soon after collection.