bluuebunny/crossref_metadata_2025_split huggingface dataset:
Simulating mustard crop phenology and productivity with InfoCrop-Mustard model under temperature increase scenarios
Authors: K. K. GILL  , K. K. GILL  , S. S. SANDHU  , PRABHJYOT KAUR  
Published: March 2022

The InfoCrop-mustard model was calibrated and validated using field experiment conducted during 2010-11 to 213-14 at research farm of Punjab Agricultural University Ludhiana, Punjab, having three dates of sowing (25thOctober, 5thNovember and 15thNovember) and three crop cultivars (PBR 91, Hyolla PAC 401 and GSL 1). The simulated crop phenology and seed yield agreed fairly well with field observations. The validated model was used to simulate the response of mustard to increase in temperatures on crop productivity. The seed yield decreased linearly as a result of increase in maximum and minimum temperatures. The study revealed that the InfoCrop-Mustard model can be used to predict crop phenological events and productivity under presumptive climate change scenarios in central Punjab.
Enhanced Capacitive Deionization Exploiting Novel Functionalized Graphene Oxide Electrodes
Authors: Pedico Alessandro , Bocchini Sergio , Tresso Elena , Lamberti Andrea 
Published: March 2022

AbstractIn this study, a novel functionalized graphene oxide (fGO) is proposed for application in water desalination. The fGO is obtained with a simple and scalable method. Pristine GO is functionalized with (2‐(acryloyloxy)ethyl)trimethylammonium through a two‐step functionalization. Then, it is mixed with activated carbon and coated onto a metallic current collector. Material characterization techniques such as electron microscopy, thermal analyses, and infrared spectroscopy are employed to study the physical and chemical structures of the proposed materials. This process provides a porous electrode useful for capacitive deionization (CDI). The desalination performance is compared to the performance of bare activated carbons, showing a remarkable improvement. The final device reaches a value of around 17 mg g‐1 of salt removal, with a charge efficiency of 98%. The findings from this study lay the groundwork for future research, contributing in increasing the existing knowledge on materials for CDI.
Protecting Group‐Controlled Regioselective Synthesis for Unsymmetrical 3,5‐Disubstituted Pyridones
Authors: Kwon Yong‐Ju , Kim Won‐Suk 
Published: March 2022

AbstractProtecting group‐controlled regioselective functionalization of 3,5‐dibromo‐2‐pyridones has been studied for preparation of unsymmetrical 3,5‐disubstituted 2‐pyridones. A bulky di‐tert‐butyl(isobutyl)silyl (BIBS) group was utilized for C5 regioselective arylation in Suzuki‐Miyaura reactions. Meanwhile, the p‐toluenesulfonyl (Ts) group was used to maximize C3 selective halogen‐lithium exchange employing flow chemistry. Most of the reactions proceeded well, with yields of 76 to 95% and excellent regioselectivity. A one‐pot synthesis of unsymmetrical 3,5‐diaryl‐2‐pyridones starting from 3,5‐dibromo‐2‐silyloxypyridine was conducted to demonstrate the practical convenience. Further functionalization onto the remaining bromine group, such as transition metal‐catalyzed C−C and C−N bond‐forming reactions and retro‐Brook rearrangement for C−Si bond formation, was accomplished for synthesis of biologically relevant 3,5‐disubstituted 2‐pyridones. Finally, amrinone and milrinone, commonly used for congestive heart failure, were synthesized in three steps from 3,5‐dibromo‐2‐pyridones in 41% and 56% overall yields, respectively.magnified image
Synthesis of 3,3′‐Disubstituted Isobenzofuran‐1(3H)‐Ones via Cs0.5H2.5PW12O40‐Catalyzed Difunctionalization of Carbonyls
Authors: Liu Yu‐Feng , Cao Gang‐Ming , Chen Lei , Li Ke , Lin Xiao‐Ling , Xu Xin‐Xin , Le Zhang‐Gao , Yang Guo‐Ping 
Published: March 2022

AbstractWe reported a method for the synthesis of 3,3′‐disubstituted isobenzofuran‐1(3H)‐ones via the carbonyl difunctionalization of 2‐acylbenzoic acids. A range of nucleophiles was reacted with 2‐acylbenzoic acids to furnish the functionalized isobenzofuran‐1(3H)‐ones with the factual yield range of 61–96%. The reaction uses Cs0.5H2.5PW12O40 as a catalyst and produces water as the sole by‐product. Various functional groups could be introduced to the isobenzofuran‐1(3H)‐one skeletons via the C−P/C−N/C−O/C−C bond formation, which would provide opportunities for the synthesis of potential biologically active molecules. Based on the preliminary experiments, a plausible mechanism is proposed.magnified image
Recent Advances in Organocatalytic Enantioselective Synthesis of Axially Chiral Allenes
Authors: Wang Xing , Chen Xuling , Lin Wei , Li Pengfei , Li Wenjun 
Published: March 2022

AbstractAxially chiral allenes occur on a wide range of natural products and synthetic molecules with significant biological activity. Furthermore, they are versatile building blocks in organic synthesis because of their inherent chemical properties. Accordingly, catalytic enantioselective synthesis of axially chiral allenes has been paid much attention. Benefited from the development of asymmetric organocatalysis, many simple and efficient methods in terms of different catalytic systems as well as reaction partners have been developed. This review will focus on the recent progress in the field of organocatalytic enantioselective synthesis of allenes (2000–2022), which is organized according to types of allenes and the catalyst system used.magnified image
Scaled, Ferroelectric Memristive Synapse for Back‐End‐of‐Line Integration with Neuromorphic Hardware
Authors: Bégon‐Lours Laura , Halter Mattia , Puglisi Francesco Maria , Benatti Lorenzo , Falcone Donato Francesco , Popoff Youri , Dávila Pineda Diana , Sousa Marilyne , Offrein Bert Jan 
Published: March 2022

AbstractOhmic, memristive synaptic weights are fabricated with a back‐end‐of‐line compatible process, based on a 3.5 nm HfZrO4 thin film crystallized in the ferroelectric phase at only 400 °C. The current density is increased by three orders of magnitude compared to the state‐of‐the‐art. The use of a metallic oxide interlayer, WOx, allows excellent retention (only 6% decay after 106 s) and endurance (1010 full switching cycles). The On/Off of 7 and the small device‐to‐device variability (<5%) make them promising candidates for neural networks inference. The synaptic functionality for online learning is also demonstrated: using pulses of increasing (resp. constant) amplitude and constant (resp. increasing) duration, emulating spike‐timing (resp. spike‐rate) dependent plasticity. Writing with 20 ns pulses only dissipate femtojoules. The cycle‐to‐cycle variation is below 2%. The training accuracy (MNIST) of a neural network is estimated to reach 92% after 36 epochs. Temperature‐dependent experiments reveal the presence of allowed states for charge carriers within the bandgap of hafnium zirconate. Upon polarization switching, the screening of the polarization by mobile charges (that can be associated with oxygen vacancies and/or ions) within the ferroelectric layer modifies the energy profile of the conduction band and the bulk transport properties.
Would farmers benefit from removing more land from production in the next farm bill?
Authors: Hendricks Nathan P. 
Published: March 2022

AbstractDo farmers benefit more from Farm Bill programs like Agriculture Risk Coverage (ARC) and Price Loss Coverage (PLC) or payments to remove land from production? I estimate the benefits to farmers from these programs for corn, soybeans, and wheat. I find that ARC and PLC give larger net benefits to producers for the same government expenditures. Furthermore, paid diversions primarily benefit landowners, while harming tenants and input suppliers. While paid diversions can provide environmental benefits, farm groups are unlikely to support a significant expansion.
Hair phenotype diversity across Indriidae lemurs
Authors: Tapanes Elizabeth , Jacobs Rachel L. , Harryman Ian , Louis Edward E. , Irwin Mitchell T. , Kamilar Jason M. , Bradley Brenda J. 
Published: March 2022

AbstractObjectivesHair (i.e., pelage/fur) is a salient feature of primate (including human) diversity and evolution—serving functions tied to thermoregulation, protection, camouflage, and signaling—but wild primate pelage evolution remains relatively understudied. Specifically, assessing multiple hypotheses across distinct phylogenetic scales is essential but is rarely conducted. We examine whole body hair color and density variation across Indriidae (Avahi, Indri, Propithecus)—a lineage that, like humans, exhibits vertical posture (i.e., their whole bodies are vertical to the sun).Materials and methodsOur analyses consider multiple phylogenetic scales (family‐level, genus‐level) and hypotheses (e.g., Gloger's rule, the body cooling hypotheses). We obtain hair color and density from museum and/or wild animals, opsin genotypes from wild animals, and climate data from WorldClim. To analyze our data, we use phylogenetic generalized linear mixed models (PGLMM) using Markov chain Monte Carlo algorithms.ResultsOur results show that across the Indriidae family, darker hair is typical in wetter regions. However, within Propithecus, dark black hair is common in colder forest regions. Results also show pelage redness increases in populations exhibiting enhanced color vision. Lastly, we find follicle density on the crown and limbs increases in dry and open environments.DiscussionThis study highlights how different selective pressures across distinct phylogenetic scales have likely acted on primate hair evolution. Specifically, our data across Propithecus may implicate thermoregulation and is the first empirical evidence of Bogert's rule in mammals. Our study also provides rare empirical evidence supporting an early hypothesis on hominin hair evolution.
Non‐binary Encoded Nucleic Acid Barcodes Directly Readable by a Nanopore
Authors: Yan Shuanghong , Wang Liying , Wang Yuqin , Cao Zhenyuan , Zhang Shanyu , Du Xiaoyu , Fan Pingping , Zhang Panke , Chen Hong‐Yuan , Huang Shuo 
Published: March 2022

AbstractA large collection of unique molecular barcodes is useful in the simultaneous sensing or screening of molecular analytes. Though the sequence of DNA has been widely applied to encode for molecular barcodes, decoding of these barcodes is normally assisted by sequencing. We here demonstrate a barcode system based solely on self‐assembly of synthetic nucleic acids and direct nanopore decoding. Each molecular barcode is composed of “n” distinct information nodes in a non‐binary manner and can be sequentially scanned and decoded by a Mycobacterium smegmatis porin A (MspA) nanopore. Nanopore events containing step‐shaped features were consistently reported. 14 unique information nodes were developed which in principle could encode for 14n unique molecular barcodes in a barcode containing “n” information nodes. These barcode probes were adapted to detect different antibody proteins or cancer‐related microRNAs, suggesting their immediate application in a wide variety of sensing applications.
Enantio‐ and Diastereoselective Copper‐Catalyzed Allylboration of Alkynes with Allylic gem‐Dichlorides
Authors: Chaves‐Pouso Andrea , Álvarez‐Constantino Andrés M. , Fañanás‐Mastral Martín 
Published: March 2022

AbstractAllylic gem‐dichlorides are shown to be efficient substrates for catalytic asymmetric allylboration of alkynes. The method employs a chiral NHC−Cu catalyst capable of generating in a single step chiral skipped dienes bearing a Z‐alkenyl chloride, a trisubstituted E‐alkenyl boronate and a bis‐allylic stereocenter with excellent levels of chemo‐, regio‐ enantio‐ and diastereoselectivity. This high degree of functionalization makes these products versatile building blocks as illustrated with the synthesis of several optically active compounds. DFT calculations support the key presence of a metal cation bridge ligand–substrate interaction and account for the stereoselectivity outcome.
Yttrium‐Catalyzed ortho‐Selective C−H Borylation of Pyridines with Pinacolborane
Authors: Luo Yuncong , Jiang Shengjie , Xu Xin 
Published: March 2022

AbstractThis work reports a site‐selective C−H borylation of pyridines at the ortho‐position with pinacolborane enabled by an yttrocene catalyst. The reaction provides a new family of 2‐pyridyl boronates with a broad substrate scope and high atom efficiency. The resultant boronates were able to undergo a variety of transformations, e.g., oxidation, Suzuki–Miyaura coupling, Chan–Lam amination and etherification. Catalytic intermediates, including ortho‐C−H metalated and borylated complexes, were isolated from stoichiometric experiments and confirmed by single‐crystal X‐ray diffraction.
A General Design Strategy Enabling the Synthesis of Hydrolysis‐Resistant, Water‐Stable Titanium(IV) Complexes
Authors: Koller Angus J. , Saini Shefali , Chaple Ivis F. , Joaqui‐Joaqui M. Andrey , Paterson Brett M. , Ma Michelle T. , Blower Philip J. , Pierre Valérie C. , Robinson Jerome R. , Lapi Suzanne E. , Boros Eszter 
Published: March 2022

AbstractDespite its prevalence in the environment, the chemistry of the Ti4+ion has long been relegated to organic solutions or hydrolyzed TiO2polymorphs. A knowledge gap in stabilizing molecular Ti4+species in aqueous environments has prevented the use of this ion for various applications such as radioimaging, design of water‐compatible metal–organic frameworks (MOFs), and aqueous‐phase catalysis applications. Herein, we show a thorough thermodynamic screening of bidentate chelators with Ti4+in aqueous solution, as well as computational and structural analyses of key compounds. In addition, the hexadentate analogues of catechol (benzene‐1,2‐diol) and deferiprone (3‐hydroxy‐1,2‐dimethyl‐4(1H)‐pyridone), TREN‐CAM and THPMerespectively, were assessed for chelation of the45Ti isotope (t1/2=3.08 h, β+=85 %, Eβ+=439 keV) towards positron emission tomography (PET) imaging applications. Both were found to have excellent capacity for kit‐formulation, and [45Ti]Ti‐TREN‐CAM was found to have remarkable stability in vivo.
Iridium‐Catalyzed C(sp3)−H Borylation Using Silyl‐Bipyridine Pincer Ligands
Authors: Kawazu Ryohei , Torigoe Takeru , Kuninobu Yoichiro 
Published: March 2022

AbstractNew ligands for the iridium‐catalyzed C(sp3)−H borylation of aliphatic compounds were established. In sharp contrast to 6‐methyl‐2,2′‐bipyridine and 6‐isobutyl‐2,2′‐bipyridine, 2,2′‐bipyridine and 1,10‐phenanthroline derivatives bearing a hydrosilylmethyl group (which would give a thermally stable NNSi pincer complex) served as suitable ligands for the reaction. Among them, a phenanthroline‐based NNSi pincer ligand was shown to be an excellent ligand, and various aliphatic compounds were efficiently converted to the corresponding borylated products using the Ir/NNSi pincer catalyst system. The NNSi pincer ligand showed unique selectivity and enabled the iridium‐catalyzed C(sp3)−H borylation using pinacolborane [H−B(pin)] instead of B2(pin)2. The formation of an iridium complex bearing a quinoline‐based NNSi pincer ligand from [IrCl(cod)]2 was observed, and the catalytic activity of the complex was demonstrated.
Palladium‐Catalyzed Silylacylation of Allenes Using Acylsilanes
Authors: Inagaki Tetsuya , Sakurai Shun , Yamanaka Masahiro , Tobisu Mamoru 
Published: March 2022

AbstractWe have developed a palladium‐catalyzed addition of a C−Si bond of acylsilanes across a range of unactivated allenes. The reaction proceeds with complete regioselectivity, in which a silyl group binds to the central carbon of the allene, allowing for the straightforward access to functionalized alkenylsilane derivatives.
An Acid‐Regulated Self‐Blinking Fluorescent Probe for Resolving Whole‐Cell Lysosomes with Long‐Term Nanoscopy
Authors: Qiao Qinglong , Liu Wenjuan , Chen Jie , Wu Xia , Deng Fei , Fang Xiangning , Xu Ning , Zhou Wei , Wu Shaowei , Yin Wenting , Liu Xiaogang , Xu Zhaochao 
Published: March 2022

AbstractLong‐term super‐resolution imaging appears to be increasingly important for unraveling organelle dynamics at the nanoscale, but is challenging due to the need for highly photostable and environment‐sensitive fluorescent probes. Here, we report a self‐blinking fluorophore that achieved 12 nm spatial resolution and 20 ms time resolution under acidic lysosomal conditions. This fluorophore was successfully applied in super‐resolution imaging of lysosomal dynamics over 40 min. The pH dependence of the dye during blinking made the fluorophore sensitive to lysosomal pH. This probe enables simultaneous dynamic and pH recognition of all lysosomes in the entire cell at the single‐lysosome‐resolved level, which allowed us to resolve whole‐cell lysosome subpopulations based on lysosomal distribution, size, and luminal pH. We also observed a variety of lysosome movement trajectories and different types of interactions modes between lysosomes.
PO43− Coordinated Robust Single‐Atom Platinum Catalyst for Selective Polyol Oxidation**
Authors: Yan Hao , Zhao Mingyue , Feng Xiang , Zhao Siming , Zhou Xin , Li Shangfeng , Zha Minghao , Meng Fanyu , Chen Xiaobo , Liu Yibin , Chen De , Yan Ning , Yang Chaohe 
Published: March 2022

AbstractAchieving efficient catalytic conversion over a heterogeneous catalyst with excellent resistance against leaching is still a grand challenge for sustainable chemical synthesis in aqueous solution. Herein, we devised a single‐atom Pt1/hydroxyapatite (HAP) catalyst via a simple hydrothermal strategy. Gratifyingly, this robust Pt1/HAP catalyst exhibits remarkable catalytic selectivity and catalyst stability for the selective oxidation of C2–C4 polyols to corresponding primary hydroxy acids. It is found that the Pt−(O−P) linkages with strong electron‐withdrawing function of PO43− (Pt1−OPO43− pair active site) not only realize the activation of the C−H bond, but also destabilize the transition state from adsorbed hydroxy acids toward the C−C cleavage, resulting in the sharply increased selectivity of hydroxy acids. Moreover, the strong PO43−‐coordination effect provides electrostatic stabilization for single‐atom Pt, ensuring the highly efficient catalysis of Pt1/HAP for over 160 hours with superior leaching resistance.
Molecular dynamics simulation and experimental study of micro‐structure and gel properties of single chain alkyl ammonium intercalated Na‐montmorillonite
Authors: Qiu Jun , Chen Guowei , Cao Xijiao , Cui Kaibo , Yang Wei , Yan Zhengqing , Wang Yueting , Wu Peng 
Published: March 2022

AbstractThe synergistic effect of layer charge density of Na‐montmorillonite (Na‐MT), the carbon chain length and the dosage of alkyl ammonium on the micro‐structure and gel properties of single chain alkyl ammonium intercalated Na‐MT was systematically studied by using X‐ray diffraction (XRD), molecular dynamics simulation and small‐scale experiment. The results ofZ‐axis density distribution and radial distribution function (RDF) shows that with the increase of the dosage of alkyl ammonium, the distribution pattern is gradually changed from layered to inclined winding and stacking distribution. The results of the self‐diffusion coefficient show that the higher the layer charge density of Na‐MT, the shorter the length of alkyl ammonium carbon chain, the lower the diffusivity of each component in the inter‐layer. With the increase of the dosage of alkyl ammonium, the diffusivity of alkyl ammonium in the inter‐layer increases firstly and then decreases. The results of gel properties show that with the increase of the dosage of alkyl ammonium, the colloidal ratio of the alkyl ammonium/Na‐MT in xylene gradually increases, while the apparent viscosity in xylene‐ethanol increases firstly and then decreases. Furthermore, the longer the carbon chain of alkyl ammonium, the lower the layer charge density of MT, the better the gel properties of the prepared alkyl ammonium/Na‐MT.
Anticorrosion performance of polyaniline/clay nanocomposites in epoxy coatings
Authors: Kang Yuan‐Teng , Wang Cheng‐Chien , Chen Chuh‐Yung 
Published: March 2022

AbstractThickness‐tunable triple‐layer polyaniline (PANI)/clay nanocomposites were synthesized via in situ intercalative polymerization of PANI within the clay layers. The PANI/clay nanocomposites were characterized by Fourier transform infrared spectroscopy, X‐ray diffraction, scanning electron microscopy, and thermogravimetric analysis. In this study, the thickness of the PANI/clay nanocomposites was easily controlled by adjusting the proportions of PANI and pristine clay. Based on oxygen transmission rate measurements, the oxygen barrier properties of pristine clay can be enhanced by the growth of PANI. Notably, the oxygen barrier property of epoxy loaded PANI/clay nanocomposites was linearly dependent on the PANI growth thickness. After 30 days immersion electrochemical impedance spectroscopy test under saline conditions, the resistance (Rc) of the pure epoxy coating (2.47 × 106 Ω) increased to 5.76 × 1010 Ω when 1 wt.% PANI was added to the epoxy coating. However, when 1 wt.% PANI/clay was added into the epoxy coating, theRcof the composite coating increased further to 7.66 × 1011 Ω. Notably, the ratio of PANI to PANI/clay was only 36.5 wt.%, indicating synergistic anticorrosion properties can be obtained by the intercalation of PANI/clay additives. Therefore, PANI/clay nanocomposites have a high potential as anticorrosion additives for industrial epoxy resin coatings.
Prenatal exposure to pesticide residues in the diet in association with child autism‐related traits: Results from the EARLI study
Authors: Joyce Emily E. , Chavarro Jorge E. , Rando Juliette , Song Ashley Y. , Croen Lisa A. , Fallin M. Daniele , Hertz‐Picciotto Irva , Schmidt Rebecca J. , Volk Heather , Newschaffer Craig J. , Lyall Kristen 
Published: March 2022

AbstractPrior work has suggested associations between prenatal exposure to several classes of pesticides and child autism spectrum disorder (ASD). We examined a previously developed pesticide residue burden score (PRBS) and intake of high pesticide residue foods in association with ASD‐related traits. Participants were drawn from the Early Autism Risk Longitudinal Investigation (EARLI) (n = 256), a cohort following mothers who previously had a child with ASD through a subsequent pregnancy and that child's development. ASD‐related traits were captured according to total Social Responsiveness Scale (SRS) scores at age 3 (mean raw total SRS score = 35.8). Dietary intake was assessed through a food frequency questionnaire collected during pregnancy. We also incorporated organic intake and fatty foods in modified versions of the PRBS. Associations between high‐residue fruit and vegetable intake, the overall PRBS and modified versions of it, and SRS scores were assessed using multivariable linear regression. Overall, we did not observe associations between pesticide residues in foods and ASD‐related outcomes, and modified versions of the PRBS yielded similar findings. However, reductions in ASD‐related traits were observed with higher overall fruit and vegetable intake (adjusted estimates for Q4 vs. Q1: β −12.76, 95%CI −27.8, 2.3). Thus, findings from this high familial probability cohort did not suggest relationships between pesticide residues in the diet according to the PRBS and ASD‐related traits. Beneficial effects of fruit and vegetable intake may influence these relationships. Future work should consider fruit and vegetable intake in association with ASD‐related outcomes.Lay SummaryDiet is the main source of exposure to most pesticides in use today. In this study, we examined the relationship between pesticide exposure from residues in the diet during pregnancy and child autism‐related traits. We found that these pesticide residues from the diet were not related to child autism‐related outcomes at age three. However, higher prenatal fruit and vegetable intake was associated with reductions in child autism‐related traits.