bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Electron–Phonon Interaction of Low‐Dimensional and Multi‐Dimensional Materials from He Atom Scattering
Authors: Benedek Giorgio , Manson Joseph R. , Miret‐Artés Salvador 
Published: May 2020

AbstractAtom scattering is becoming recognized as a sensitive probe of the electron–phonon interaction parameter λ at metal and metal‐overlayer surfaces. Here, the theory is developed, linking λ to the thermal attenuation of atom scattering spectra (in particular, the Debye–Waller factor), to conducting materials of different dimensions, from quasi‐1D systems such as W(110):H(1 × 1) and Bi(114), to quasi‐2D layered chalcogenides, and high‐dimensional surfaces such as quasicrystalline 2ML‐Ba(0001)/Cu(001) and d‐AlNiCo(00001). Values of λ obtained using He atoms compare favorably with known values for the bulk materials. The corresponding analysis indicates in addition, the number of layers contributing to the electron–phonon interaction, which is measured in an atom surface collision.
Ruthenium‐Catalyzed meta‐Selective C−H Nitration of Biologically Important Aryltetrazoles
Authors: Chen Jian , Huang Tianle , Gong Xinrui , Yu Zhu‐Jun , Shi Yuesen , Yan Yu‐Hang , Zheng Yang , Liu Xuexin , Li Guo‐Bo , Wu Yong 
Published: May 2020

AbstractThe first example of tetrazole‐directed meta‐selective C−H nitration is described. This transformation provided a straightforward approach for the synthesis of biologically important m‐nitroaryltetrazoles in moderate to excellent yields with good functional group compatibility. In addition, new metallo‐β‐lactamase inhibitors were obtained by further transformation of the synthesized m‐nitroaryltetrazoles.magnified image
Thermoelectric Enhancements in PbTe Alloys Due to Dislocation‐Induced Strains and Converged Bands
Authors: Wu Yixuan , Nan Pengfei , Chen Zhiwei , Zeng Zezhu , Liu Ruiheng , Dong Hongliang , Xie Li , Xiao Youwei , Chen Zhiqiang , Gu Hongkai , Li Wen , Chen Yue , Ge Binghui , Pei Yanzhong 
Published: May 2020

AbstractIn‐grain dislocation‐induced lattice strain fluctuations are recently revealed as an effective avenue for minimizing the lattice thermal conductivity. This effect could be integratable with electronic enhancements such as by band convergence, for a great advancement in thermoelectric performance. This motivates the current work to focus on the thermoelectric enhancements of p‐type PbTe alloys, where monotelluride‐alloying and Na‐doping are used for a simultaneous manipulation on both dislocation and band structures. As confirmed by synchrotron X‐ray diffractions and Raman measurements, the resultant dense in‐grain dislocations induce lattice strain fluctuations for broadening the phonon dispersion, leading to an exceptionally low lattice thermal conductivity of ≈0. 4 W m‐K−1. Band structure calculations reveal the convergence of valence bands due to monotelluride‐alloying. Eventually, the integration of both electronic and thermal improvements lead to a realization of an extraordinary figure of merit zT of ≈2.5 in Na0.03Eu0.03Cd0.03Pb0.91Te alloy at 850 K.
Management strategies for early‐ and late‐planted soybean in the north‐central United States
Authors: Matcham Emma G. , Mourtzinis Spyridon , Conley Shawn P. , Rattalino Edreira Juan I. , Grassini Patricio , Roth Adam C. , Casteel Shaun N. , Ciampitti Ignacio A. , Kandel Hans J. , Kyveryga Peter M. , Licht Mark A. , Mueller Daren S. , Nafziger Emerson D. , Naeve Seth L. , Stanley Jordan D. , Staton Michael J. , Lindsey Laura E. 
Published: May 2020

AbstractIt is widely recognized that planting soybean [Glycine max (L.) Merr.] early is critical to maximizing yield, but the influence of changing management factors when soybean planting is delayed is not well understood. The objectives of this research were to (a) identify management decisions that increase seed yield in either early‐ or late‐planted soybean scenarios, and (b) estimate the maximum break‐even price of each management factor identified to influence soybean seed yield in early‐ or late‐planted soybean. Producer data on seed yield and management decisions were collected from 5682 fields planted with soybean during 2014−2016 and grouped into 10 technology extrapolation domains (TEDs) based on growing environment. A subsample of 1512 fields was classified into early‐ and late‐planted categories using terciles. Conditional inference trees were created for each TED to evaluate the effect of management decisions within the two planting date timeframes on seed yield. Management strategies that maximized yield and associated maximum break‐even prices varied across TEDs and planting date. For early‐planted fields, higher yields were associated with artificial drainage, insecticide seed treatment, and lower seeding rates. For late‐planted fields, herbicide application timing and tillage intensity were related to higher yields. There was no individual management decision that consistently increased seed yield across all TEDs.
Modeling and simulation of gas separations with spiral‐wound membranes
Authors: DeJaco Robert F. , Loprete Kenneth , Pennisi Kenneth , Majumdar Sudip , Siepmann J. Ilja , Daoutidis Prodromos , Murnen Hannah , Tsapatsis Michael 
Published: May 2020

AbstractModels for gas separations with spiral‐wound membranes are developed and found to exhibit good agreement with experiments performed on N2/O2 mixtures. The two‐dimensional (2D) model can be accurately approximated by a one‐dimensional (1D) surrogate model when the spacer widths are chosen to make the channel pressure drops small. Subsequently, the separation of propane/propylene mixtures from the recycle purge stream of a polypropylene reactor is investigated. Assuming ideal gas is found to lead to significant overestimations in membrane stage cuts (sometimes more than 10%), an extent comparable to that associated with extrapolating constant olefin permeance from a low‐pressure condition. While olefin permeance can change significantly with pressure, using a constant‐permeance formulation can result in a small (< 2.5%) underprediction in stage cut if the value for the permeance is taken from the feed condition. Finally, membrane properties and costs necessary for a viable separation process are discussed.
Shortfall of exome analysis for diagnosis of Shwachman‐Diamond syndrome: Mismapping due to the pseudogene SBDSP1
Authors: Yamada Mamiko , Uehara Tomoko , Suzuki Hisato , Takenouchi Toshiki , Inui Ayano , Ikemiyagi Masako , Kamimaki Isamu , Kosaki Kenjiro 
Published: May 2020

AbstractShwachman‐Diamond syndrome characterized by metaphyseal dysplasia, pancreatic insufficiency, and pancytopenia is caused by biallelic mutations in SBDS. Gene conversion between SBDS and its pseudogene SBDSP1 is the major cause. Here, we report two unrelated patients with Shwachman‐Diamond syndrome who were shown to be compound heterozygotes for relatively frequent pathogenic alleles (the 258+2T>C allele and another allele composed of 183‐184TA>CT and 201A>G) using an established polymerase chain reaction sequencing assay with SBDS‐specific primers. Exome analysis of the patients showed discrepant results: 258+2T>C with variant allele frequency around 0.85, and no variants detected for the 183‐184TA>CT allele. Parental exome analysis of the two families further supported this notion. Confronted with two patients with an unexpected segregation pattern, we performed a transcriptome analysis of peripheral blood‐derived mRNA to demonstrate that the results were compatible with those obtained using SBDS‐specific PCR primers. Both alleles could be accounted for by gene conversion events. The diagnostic discrepancy can be accounted for by a decreased efficiency in the computational mapping of the reads with 183‐184TA>CT and 201A>G to the reference sequence of the SBDS locus during exome analysis. This report highlights the pitfall of exome analysis for genes with pseudogenes, such as SBDS and the alternative use of RNA‐seq is recommended to circumvent this problem.
Germ cell loss in Klinefelter syndrome: When and why?
Authors: Willems Margo , Gies Inge , Van Saen Dorien 
Published: May 2020

AbstractKlinefelter syndrome (KS) is a quite common disorder with an incidence of 1–2 in 1,000 new‐born males. Most patients are diagnosed in the light of a clinical checkup when consulting a fertility clinic with an unfulfilled child wish. Infertility in KS patients is caused by a massive germ cell loss, leading to azoospermia in more than 90% of the adult patients. Most seminiferous tubules in the adult KS testis are degenerated or hyalinized and testicular fibrosis can be observed, starting from puberty. However, focal spermatogenesis can be found in the testis of some patients. This offers the opportunity to extract spermatozoa from the testis by testicular sperm extraction (TESE). Nevertheless, TESE is only successful in about half of the KS adults seeking to father children. The reason for the germ cell loss remains unclear. To date, it is still debated whether the testicular tissue changes and the germ cell loss seen in KS is directly caused by an altered X‐linked gene expression, the altered somatic environment, or a deficiency in the germ cells. In this review, we provide an overview of the current knowledge about the germ cell loss in KS patients.
Development of CDK2 and CDK5 Dual Degrader TMX‐2172
Authors: Teng Mingxing , Jiang Jie , He Zhixiang , Kwiatkowski Nicholas P. , Donovan Katherine A. , Mills Caitlin E. , Victor Chiara , Hatcher John M. , Fischer Eric S. , Sorger Peter K. , Zhang Tinghu , Gray Nathanael S. 
Published: May 2020

AbstractCyclin‐dependent kinase 2 (CDK2) is a potential therapeutic target for the treatment of cancer. Development of CDK2 inhibitors has been extremely challenging as its ATP‐binding site shares high similarity with CDK1, a related kinase whose inhibition causes toxic effects. Here, we report the development of TMX‐2172, a heterobifunctional CDK2 degrader with degradation selectivity for CDK2 and CDK5 over not only CDK1, but transcriptional CDKs (CDK7 and CDK9) and cell cycle CDKs (CDK4 and CDK6) as well. In addition, we demonstrate that antiproliferative activity in ovarian cancer cells (OVCAR8) depends on CDK2 degradation and correlates with high expression of cyclin E1 (CCNE1), which functions as a regulatory subunit of CDK2. Collectively, our work provides evidence that TMX‐2172 represents a lead for further development and that CDK2 degradation is a potentially valuable therapeutic strategy in ovarian and other cancers that overexpress CCNE1.
Iron in a Cage: Fixation of a Fe(II)tpy2 Complex by Fourfold Interlinking
Authors: Brandl Thomas , Johannsen Sven , Häussinger Daniel , Suryadevara Nithin , Prescimone Alessandro , Bernhard Stefan , Gruber Manuel , Ruben Mario , Berndt Richard , Mayor Marcel 
Published: May 2020

AbstractThe coordination sphere of the Fe(II) terpyridine complex 1 is rigidified by fourfold interlinking of both terpyridine ligands. Profiting from an octa‐aldehyde precursor complex, the ideal dimensions of the interlinking structures are determined by reversible Schiff‐base formation, before irreversible Wittig olefination provided the rigidified complex. Reversed‐phase HPLC enables the isolation of the all‐trans isomer of the Fe(II) terpyridine complex 1, which is fully characterized. While temperature independent low‐spin states were recorded with superconducting quantum interference device (SQUID) measurements for both, the open precursor 8 and the interlinked complex 1, evidence of the increased rigidity of the ligand sphere in 1 was provided by proton T2 relaxation NMR experiments. The ligand sphere fixation in the macrocyclized complex 1 even reaches a level resisting substantial deformation upon deposition on an Au(111) surface, as demonstrated by its pristine form in a low temperature ultra‐high vacuum scanning tunneling microscope experiment.
The influence of ultrasonic irradiation on catalytic performance of ZnO nanoparticles toward the synthesis of chiral 1‐substituted‐1H‐tetrazolederivatives from α‐amino acid ethyl esters
Authors: Mohamed Yasser Mahmoud A. , Attia Yasser A. 
Published: May 2020

AbstractIn this work, a simple and greener protocol for the synthesis of 1‐substituted 1H‐tetrazole derived from α‐amino acid ethyl esters was demonstrated in the presence of zinc oxide nanoparticles (ZnO NPs) under conventional conditions, with heating (at 60 and 80°C and under reflux) compared with ultrasonic. The effect of solvent was investigated to reveal that the solvent system CH3CN/H2O was optimum to obtain 1‐substituted 1H‐tetrazole in high yield. In addition, the effect of irradiation power was studied, which showed that the yield of the reaction was improved at 200 W and the reaction time was shortened to be 30 min. Also, an improvement in the rate of the reaction and the yield of the products was observed when reactions were carried out under sonication conditions in the presence of ZnO NPs compared with conventional methods using various zinc salts as catalysts. The yields of tetrazole compounds 2a–i under sonication were determined (88–96%). Furthermore, the investigated heterogeneous catalytic system was recycled and reused for five runs with significant production of tetrazole 2a as a model target compound in excellent yields at each reaction cycle. In general, the investigated synthetic strategy for the heterocyclization of α‐amino acid ethyl ester derivatives to 1‐substituted 1H‐tetrazoles was in agreement with the green chemistry point of view.
Construction of layer‐by‐layer assembled green coating on titanate nanotubes to improve the flame retardancy of epoxy resin
Authors: Pan Haifeng , Ma Wenbin , Zhang Zinan , Liu Yifan , Lu Fuqiang , Yu Bihao 
Published: May 2020

AbstractIn this study, phosphorus‐modified titania nanotubes (CH/PT‐TNTs) were obtained through the layer‐by‐layer assembly using titanium dioxide nanotubes (TNTs), Chitosan (CH) and synthetic phosphatized chitin (PT). Subsequently, CH/PT‐TNTs were incorporated into epoxy resin (EP) to improve the fire safety of epoxy resin. The results of TEM, FTIR, and XPS demonstrated that CH/PT coating was successfully constructed on the surface of TNTs. According to the results of Cone, the addition of CH/PT‐TNTs induced a significant improvement on the flame retardancy of EP, with only 2 wt% addition resulted in a remarkable reduction of peak heat release rate (48.8%) and total heat release (42.1%) compared to the pure EP, which is superior to TNTs at the same amount of addition. Moreover, the results of Raman spectroscopy indicated that the CH/PT coating helps to increase the degree of graphitization of the carbon layer. A possible flame‐retardant mechanism has been speculated on the synergistic effect between the CH/PT coating and the TNTs. Therefore, it is an effective method to improve the fire safety of epoxy resin, which provides a new idea for developing new environmentally friendly flame‐retardant epoxy resins.
A New Technique for In Situ Determination of the Active Surface Area Changes of Li–Ion Battery Electrodes
Authors: Ratynski Maciej , Hamankiewicz Bartosz , Buchberger Dominika A. , Boczar Maciej , Krajewski Michał , Czerwinski Andrzej 
Published: May 2020

AbstractLi‐ion batteries have been of a great interest for over three decades. A geometric electrode surface area is generally used for Li‐ion electrochemical parameters calculations. Since the real electrode is a complex system composed of the thick porous structure, the contact surface area between the active mass and electrolyte is far larger than geometrical. This approximation leads to a large deviation of obtained results, especially within different laboratories and for volume and surface changing materials, e. g., silicon. The article presents a new method of in situ analysis of active surface area variations applicable for Li‐ion electrodes. The method relies on the electrochemical impedance spectroscopy measurement (EIS) performed at an arbitrarily chosen state of charge during superimposed DC current flow. The correlation between a local ion concentration with a charge transfer resistance allows to evaluate the differences of the active surface area. The presented method is not affected by the SEI layer presence, the material composition, nor the lithiation mechanism. Due to limited EIS frequency range the presented method can be performed with a relatively short time. Our new in situ surface area determination can greatly improve the accuracy of the electrochemical parameters evaluation and enable the proper result analysis. We believe that our method can become a standard procedure implemented in every research focusing on the electrochemical parameter determination of the volume changing active materials.
Routes through higher education: BME students and the development of a ‘specialisation of consciousness’
Authors: Bhopal Kalwant , Myers Martin , Pitkin Clare 
Published: May 2020

With changing demographics and the advent of mass higher education, there has been a significant impact on graduate transitions which has led to greater inequalities in access to social support during the transitionary period between undergraduate study and entrance into the labour market. This article explores the experiences of students in their final year of undergraduate study by drawing on 43 interviews with Black and Minority Ethnic (BME) students. Using Bourdieu, we argue that BME students preparing to enter the labour market display a ‘specialisation of consciousness’: a set of practices framed by their prior background and experience, choice of university and the support derived from attending university. ‘Specialisation of consciousness’ is an ongoing process in which BME students identify and understand racial inequalities in higher education and accept the limiting consequences these have on transitions into the labour market or further study.
Assessment of synthetic cannabinoid FUB‐AMB and its ester hydrolysis metabolite in human liver microsomes and human blood samples using UHPLC–MS/MS
Authors: Presley Brandon C. , Castaneto Marisol S. , Logan Barry K. , Jansen‐Varnum Susan A. 
Published: May 2020

AbstractFUB‐AMB, an indazole carboxamide synthetic cannabinoid recreational drug, was one of the compounds most frequently reported to governmental agencies worldwide between 2016 and 2019. It has been implicated in intoxications and fatalities, posing a risk to public health. In the current study, FUB‐AMB was incubated with human liver microsomes (HLM) to assess its metabolic fate and stability and to determine if its major ester hydrolysis metabolite (M1) was present in 12 authentic forensic human blood samples from driving under the influence of drug cases and postmortem investigations using UHPLC–MS/MS. FUB‐AMB was rapidly metabolized in HLM, generating M1 that was stable through a 120‐min incubation period, a finding that indicates a potential long detection window in human biological samples. M1 was identified in all blood samples, and no parent drug was detected. The authors propose that M1 is a reliable marker for inclusion in laboratory blood screens for FUB‐AMB; this metabolite may be pharmacologically active like its precursor FUB‐AMB. M1 frequently appears in samples in which the parent drug is undetectable and can point to the causative agent. The results suggest that it is imperative that synthetic cannabinoid laboratory assay panels include metabolites, especially known or potential pharmacologically active metabolites, particularly for compounds with short half‐lives.
The wasp venom antimicrobial peptide polybia‐CP and its synthetic derivatives display antiplasmodial and anticancer properties
Authors: Torres Marcelo D. T. , Silva Adriana F. , Andrade Gislaine P. , Pedron Cibele N. , Cerchiaro Giselle , Ribeiro Anderson O. , Oliveira Vani X. , de la Fuente‐Nunez Cesar 
Published: May 2020

AbstractThe wasp venom‐derived antimicrobial peptide polybia‐CP has been previously shown to exhibit potent antimicrobial activity, but it is also highly toxic. Previously, using a physicochemical‐guided peptide design strategy, we reversed its toxicity while preserving and even enhancing its antibacterial properties. Here, we report on several additional unanticipated biological properties of polybia‐CP and derivatives, namely their ability to target Plasmodium sporozoites and cancer cells. We leverage a physicochemical‐guided approach to identify features that operate as functional hotspots making these peptides viable antiplasmodial and anticancer agents. Helical content and net positive charge are identified as key structural and physicochemical determinants for antiplasmodial activity. In addition to helicity and net charge, hydrophobicity‐related properties of polybia‐CP and derivatives were found to be equally critical to target cancer cells. We demonstrate that by tuning these physicochemical parameters, it is possible to design synthetic peptides with enhanced submicromolar antiplasmodial potency and micromolar anticancer activity. This study reveals novel and previously undescribed functions for Polybia‐CP and analogs. Additionally, we demonstrate that a physicochemical‐guided rational design strategy can be used for identifying functional hotspots in peptide molecules and for tuning structure–function to generate novel and potent new‐to‐nature therapies.
Clinical characteristics and predictive factors of survival of 761 cancer patients on home parenteral nutrition: A prospective, cohort study
Authors: Cotogni Paolo , Monge Taira , Passera Roberto , Brossa Laura , De Francesco Antonella 
Published: May 2020

AbstractBackgroundRobust data reporting the survival of cancer patients on home parenteral nutrition (HPN) are lacking. The aim of this prospective, cohort study was to investigate clinical characteristics, predictive factors, and overall survival (OS) of adult‐malnourished cancer patients eligible for HPN according to the European guideline recommendations.MethodsDuring the study period, 1658 cancer patients were consecutively evaluated in a tertiary university hospital. Of these, 761 who received HPN were grouped into four cohorts according to the provision of supplemental PN (SPN) or total (TPN) and whether they received chemotherapy (CT+ or CT‐): SPN/CT+ (n = 376), TPN/CT+ (n = 99), SPN/CT‐ (n = 191), and TPN/CT‐ (n = 95). Patient demographics, nutritional status, cancer‐related characteristics, and prognostic scores assessed at HPN start. The primary outcome was OS.ResultsMedian OS was 8.9, 4.3, 5.7, and 2.2 months for the SPN/CT+, TPN/CT+, SPN/CT‐, and TPN/CT‐ cohorts, respectively. In multivariable analysis, predictors showing significant association with decreased survival were patient cohorts, modified Glasgow Prognostic Score (1 and 2 scores), weight loss (>15%) in the 3 months before HPN start, and TNM IV stage while protective factors of survival were Karnofsky Performance Status (>50), albumin level (>3.5 g/dL), oral protein intake, BMI (>20.5), and weight at HPN start.ConclusionFor the first time, in four different cohorts of cancer patients on HPN, clinical characteristics and survival were compared. This large study showed that survival is significantly correlated with patient characteristics at HPN start and that the presence of favorable factors may determine even a fourfold increase in survival. These data are expected to assist physicians in the appropriate prescription of HPN.