bluuebunny/crossref_metadata_2025_split huggingface dataset:
Single‐Scan Selective Excitation of Individual NMR Signals in Overlapping Multiplets
Authors: Kiraly Peter , Kern Nicolas , Plesniak Mateusz P. , Nilsson Mathias , Procter David J. , Morris Gareth A. , Adams Ralph W. 
Published: September 2020

Abstract2D NMR is an immensely powerful structural tool but it is time‐consuming. Targeting individual chemical groups by selective excitation in a 1D experiment can give the information required far more quickly. A major problem, however, is that proton NMR spectra are often extensively overlapped, so that in practice only a minority of sites can be selectively excited. Here we overcome that problem using a fast, single‐scan method that allows selective excitation of the signals of a single proton multiplet even where it is severely overlapped by other multiplets. The advantages of the method are illustrated in a selective 1D NOESY experiment, the most efficient way to determine relative configuration unambiguously by NMR. The new approach presented here has the potential to broaden significantly the applicability of selective excitation and unlock its real potential for many other experiments.
Effects of Anion Carriers on Capacitance and Self‐Discharge Behaviors of Zinc Ion Capacitors
Authors: Huang Zhaodong , Wang Tairan , Song Hao , Li Xinliang , Liang Guojin , Wang Donghong , Yang Qi , Chen Ze , Ma Longtao , Liu Zhuoxin , Gao Biao , Fan Jun , Zhi Chunyi 
Published: September 2020

AbstractPseudocapacitive behavior and ion hybrid capacitors can improve the energy density of supercapacitors, but research has only considered the reaction of cations during the electrochemical process, leading to a flawed mechanistic understanding. Here, the effects of various anions carriers on the electrochemical behaviors of titanium nitride‐based zinc ion capacitor (Zn‐TiN capacitor) were explored. DFT calculations revealed the stable structure of TiN‐SO4 after adsorbed process, enabling SO42− participate in the electrochemical process and construct a two‐step adsorption and intercalation energy storage mechanism, improving the capacitance and anti‐self‐discharge ability of the Zn‐TiN capacitor, which delivered an ultrahigh capacitance of 489.8 F g−1 and retained 83.92 % of capacitance even after 500 h resting time. An energy storage system involving anions in the electrochemical process can improve capacitance and anti‐self‐discharge ability of ion hybrid capacitors.
Mechanical, flame‐retarding, and creep‐recovery proprieties of ethylene–propylene–diene monomer enhanced with nano‐hydroxide for undersea tunnel sealing gasket
Authors: Wang Ze‐Nian , Shen Shui‐Long , Zhou Annan , Lyu Hai‐Min 
Published: September 2020

AbstractThis study investigates the mechanical, flame‐retarding, and creep‐recovery proprieties of ethylene–propylene–diene monomer (EPDM) composites. The EPDM composites are filled with different contents of nano‐Mg(OH)2 (NMH) or nano‐Al(OH)3 (NATH). To examine the effect of contents of NMH (or NATH) and seawater immersion, mechanical tests are conducted and the limiting oxygen index (LOI) method was applied. Creep‐recovery tests are then conducted to obtain the creep resistance property of EPDM composites with contents of NMH (or NATH). The microstructure of EPDM composites is investigated by using scanning electron microscopy (SEM). The results indicate that NMH (or NATH) can enhance the flame‐retarding, creep resistance, and hardness properties, whereas tensile strength and elongation at break increase at first and then decrease with increasing content of NMH (or NATH). The Findley power law and the Weibull distribution function show good correspondence with the results of creep‐recovery tests for EPDM composites. Furthermore, SEM results show good interfaces between nanoparticles and the matrix implying the mechanism of the above results.
Terahertz time domain spectroscopy of graphene and MXene polymer composites
Authors: Zeranska‐Chudek Klaudia , Lapinska Anna , Siemion Agnieszka , Jastrzębska Agnieszka M. , Zdrojek Mariusz 
Published: September 2020

AbstractThe rising demand for faster and more efficient electronic devices forces electronics industry to shift toward terahertz frequencies. Therefore there is a growing need for efficient, lightweight, and easy to produce absorbing materials in the terahertz range for electromagnetic interference (EMI) shielding and related applications. This study presents a study on basic optical properties of two types polymer‐based composites loaded with two‐dimensional structures—graphene and MXene phases (Ti2C). In said range, total EMI shielding efficiency (SE) and its components, the absorption coefficient (α), refractive index, and complex dielectric function are investigated. The ratio of SE absorption component to reflection component (SEABS:SER) of fabricated composites is equal or higher than 30:1 in over 80% of studied range. The fabricated composites exhibit low (<0.1) loss tangent in studied range. The addition of 1 wt% of graphene increases the composite α over 10‐fold in respect to pure polymer–up to 60 cm−1 for frequency higher than 2 THz.
A different paradigm for the colonisation of Sahul
Authors: ALLEN JIM , O'CONNELL JAMES F. , CLARKSON CHRISTOPHER , NORMAN KASIH , COX MURRAY , LAMBERT DAVID , MILLAR CRAIG , KEALY SHIMONA , STERN NICOLA , VETH PETER 
Published: September 2020

AbstractAllen and O'Connell published “A different paradigm for the initial colonisation of Sahul” in the first number of Archaeology in Oceania this year (55: 1–14). We invited comments from several scholars and a riposte from the authors.
Novel 1,2,4‐triazole derivatives: Design, synthesis, anticancer evaluation, molecular docking, and pharmacokinetic profiling studies
Authors: Turky Abdallah , Sherbiny Farag F. , Bayoumi Ashraf H. , Ahmed Hany E. A. , Abulkhair Hamada S. 
Published: September 2020

AbstractThree novel series of 1,2,4‐triazole derivatives were designed and synthesized as potential adenosine A2B receptor antagonists. The design of the new compounds depended on a virtual screening of a previously constructed library of compounds targeting the human adenosine A2B protein. Spectroscopic techniques including 1H nuclear magnetic resonance (NMR) and 13C NMR, and infrared and mass spectroscopy were used to confirm the structures of the synthesized compounds. The in vitro cytotoxicity evaluation was carried out against a human breast adenocarcinoma cell line (MDA‐MB‐231) using the MTT assay, and the obtained results were compared with doxorubicin as a reference anticancer agent. In addition, in silico studies to propose how the two most active compounds interact with the adenosine A2B receptor as a potential target were performed. Furthermore, a structure–activity relationship analysis was performed, and the pharmacokinetic profile to predict the oral bioavailability and other pharmacokinetic properties was also explained. Four of our designed derivatives showed promising cytotoxic effects against the selected cancer cell line. Compound 15 showed the highest activity with an IC50 value of 3.48 µM. Also, compound 20 revealed an equipotent activity with the reference cytotoxic drug, with an IC50 value of 5.95 µM. The observed IC50 values were consistent with the obtained in silico docking scores. The newly designed compounds revealed promising pharmacokinetic profiles as compared with the reference marketed drug.
Obesity‐Related Traits and the Development of Rheumatoid Arthritis: Evidence From Genetic Data
Authors: Tang Bowen , Shi Huwenbo , Alfredsson Lars , Klareskog Lars , Padyukov Leonid , Jiang Xia 
Published: September 2020

ObjectiveTo investigate the association between obesity‐related traits and risk of rheumatoid arthritis (RA).MethodsWe conducted genetic correlation analysis and a 2‐sample Mendelian randomization (MR) study, using genome‐wide genetic data based on >850,000 individuals of European ancestry. Summary statistics were collected from the largest genome‐wide association study conducted to date for body mass index (BMI; n = 806,810), waist‐to‐hip ratio (WHR; n = 697,734), WHR adjusted for BMI (WHRadjBMI; n = 694,649), and RA (ncase = 14,361, ncontrol = 43,923). We conducted cross‐trait linkage disequilibrium score regression and ρ‐HESS analyses to quantify genetic correlation between pairs of traits (causal overlap). For each obesity‐related exposure, we utilized independent, genome‐wide significant single‐nucleotide polymorphisms (P < 5 × 10−9) as instruments to perform MR analysis (causal relationship). We interrogated the causal relationship both in the general population and in a sex‐specific manner and calculated odds ratios (ORs) and 95% confidence intervals (95% CIs). Sensitivity analyses were performed to validate MR model assumptions.ResultsDespite a negligible overall genetic correlation between the 3 obesity‐related traits and RA, we found significant local genetic correlations at several regions on chromosome 6 (positions 28–29M, 30–35M, and 50–52M), highlighting a shared genetic basis. We further observed an increased risk of RA per SD increment (4.8 kg/m2) in genetically predicted BMI (OR 1.22 [95% CI 1.09–1.37]). The effect was consistent across sensitivity analyses and comparable between sexes (OR 1.22 [95% CI 1.04–1.44] in male subjects and 1.19 [95% CI 1.04–1.36] in female subjects). However, we did not find evidence supporting a causal role of either WHR (OR 0.98 [95% CI 0.84–1.14]) or WHRadjBMI (OR 0.90 [95% CI 0.79–1.04]) in RA.ConclusionGenetically predicted BMI significantly increases RA risk. Future studies are needed to understand the biologic mechanisms underlying this link.
Sustainable Supplier Selection in Megaprojects: Grey Ordinal Priority Approach
Authors: Mahmoudi Amin , Deng Xiaopeng , Javed Saad Ahmed , Zhang Na 
Published: September 2020

AbstractDue to mounting environmental and social challenges, supplier selection has become one of the most critical tasks of project‐oriented organizations. Because supplier selection can affect the long‐term success and profitability of the organizations and their projects, directly, embracing sustainability can add value in the equation. Considering sustainability measures can positively guide project managers in making better decisions for the projects in the long term. Therefore, the current study attempts to provide a conceptual model for selecting the best supplier based on a sustainability framework in megaprojects. Meanwhile, decision‐making methods can be employed as a proper tool to find the best supplier. Ordinal priority approach (OPA) is a recent development in multiple criteria decision making (MCDM), while it has many benefits compared with other methods like analytic hierarchy process (AHP) and technique for order of preference by similarity to ideal solution (TOPSIS). However, this method cannot consider multiple ranks during the decision‐making process, and using an uncertainty approach feels strongly. Grey systems theory (GST) can consider uncertainties with no need for large sample or proposing membership function. Hence, the current study employed the GST to consider multiple ranks for criteria and alternatives in the OPA method. This is the first time that a sustainable supplier selection framework has been presented for megaprojects with the aid of the Grey OPA (OPA‐G) method. Finally, a case study has been examined to evaluate the performance of the proposed approach. The results show that the proposed approach can be used in real‐world situations and it has acceptable performance under uncertainty conditions.
Exploring counselling outcomes in New Zealand schools
Authors: Manthei Robert , Tuck Bryan F. , Crocket Alastair , Gardiner Brent , Agee Margaret N. 
Published: September 2020

AbstractBackgroundSchool counsellors with tertiary‐level qualifications have been appointed to permanent positions in secondary schools in New Zealand for nearly 50 years. Despite their perceived importance to their schools and communities, there have been no systematic studies examining the impact of their roles on students. Nevertheless, counsellors’ roles have expanded over the years to include a wide range of mental health‐related services for students.AimThe purpose of this study was to explore the outcomes for the well‐being of students counselled in New Zealand secondary schools.MethodThirty school counsellors working in 14 secondary schools across the country during the 2019 school year provided scores on the Outcome Rating Scale (ORS; Duncan & Miller, 2000) The heroic client: Client directed, outcome informed therapy. San Francisco, CA: Jossey‐Bass, 2000) for the first and final counselling sessions of 490 students.ResultsSeventy per cent of the counselled students were females, 64% were Pākehā (European), 14% were Māori, and 22% represented other ethnicities. Their counselling tended to be brief with 69% of students having fewer than five sessions. The average ORS score for the counselled students changed positively and significantly over time. The effect size of this change (Cohen’s d = 0.87) was ‘large’. Although boys had significantly higher first and last session ORS scores than girls, the average gain score for each group was similar. The average ORS scores for all of the ethnic groups changed positively over time, and their average gains were similar.DiscussionThe observed changes over time associated with counselling were not unlike those observed overseas. The findings are notable given that in every participating school the ratio of counsellors to students (1:668) far exceeded ratios recommended by the American School Counselor Association (ASCA; 1:250) and the New Zealand Association of Counsellors (NZAC; 1:400).
Lavandula dentata from Italy: Analysis of Trichomes and Volatiles
Authors: Giuliani Claudia , Bottoni Martina , Ascrizzi Roberta , Milani Fabrizia , Papini Alessio , Flamini Guido , Fico Gelsomina 
Published: September 2020

AbstractThis study presented a micromorphological and phytochemical survey on Lavandula dentata L. cultivated at the Ghirardi Botanic Garden (Toscolano Maderno, BS, Italy). The morphological investigation revealed the presence of peltate, short‐ and medium‐stalked capitate trichomes. The histochemical survey showed terpene production by peltates and medium‐stalked capitates, hydrophilic secretions by short‐stalked capitates. The phytochemical survey was developed on leaf and flower volatile organic compounds (VOCs) and on the essential oil (EO) from the flowering aerial parts. The VOC profiles represented an element of novelty and were dominated by oxygenated monoterpenes, among which 1,8‐cineole and β‐pinene were the most abundant (77.40 %, 7.11 % leaves; 81.08 %, 10.46 % flowers). The EO of L. dentata was dominated by oxygenated monoterpenes with a high percentage of 1,8‐cineole (69.08 %), followed by β‐pinene, trans‐pinocarveol and myrtenal. Evaluations about the ecological role, the potential biological activity and the sensory attributes were proposed, based on literature contributions.
Preparation and Bioactivity of Iridium(III) Phenanthroline Complexes with Halide Ions and Pyridine Leaving Groups
Authors: Liu Xicheng , Shao Mingxiao , Liang Congcong , Guo Jinghang , Wang Guangxuan , Yuan Xiang‐Ai , Jing Zhihong , Tian Laijin , Liu Zhe 
Published: September 2020

AbstractA series of half‐sandwich structural iridium(III) phenanthroline (Phen) complexes with halide ions (Cl−, Br−, I−) and pyridine leaving groups ([(η5‐CpX)Ir(Phen)Z](PF6)n, Cpx: electron‐rich cyclopentadienyl group, Z: leaving group) have been prepared. Target complexes, especially the Cpxbiph (biphenyl‐substituted cyclopentadienyl)‐based one, showed favourable anticancer activity against human lung cancer (A549) cells; the best one (Ir8) was almost five times that of cisplatin under the same conditions. Compared with complexes involving halide ion leaving groups, the pyridine‐based one did not display hydrolysis but effectively caused lysosomal damage, leading to accumulation in the cytosol, inducing an increase in the level of intracellular reactive oxygen species and apoptosis; this indicated an anticancer mechanism of oxidation. Additionally, these complexes could bind to serum albumin through a static quenching mechanism. The data highlight the potential value of half‐sandwich iridium(III) phenanthroline complexes as anticancer drugs.
Papillary muscle rupture after transcatheter aortic valve implantation
Authors: Morita Yusuke , Endo Akihiro , Tanabe Kazuaki 
Published: September 2020

AbstractCatheter‐induced mitral regurgitation (MR) caused by mitral papillary muscle rupture can be a fatal complication of transcatheter aortic valve implantation (TAVI). We report a case involving an 89‐year‐old man who presented with symptomatic severe aortic stenosis. In addition, preoperative echocardiography showed accessory mitral valve tissue. Although moderate MR developed immediately after TAVI, severe MR caused by anterolateral papillary muscle rupture occurred 3 months after TAVI. As only a few case series have been published, our case report adds to the evidence base for this treatment strategy.
Primary bone lymphoma of the ilium successfully treated without radiation
Authors: Nguyen Charles B. , Li Monica , Verstovsek Gordana , Sen Urmi , Swierenga Christi , Huang Quillan , Rivero Gustavo , Yellapragada Sarvari V. 
Published: September 2020

AbstractThe addition of radiation therapy to chemotherapy and impact on outcomes in primary bone lymphoma is not clear. Nonetheless, tumor location must be considered as radiation to marrow‐rich bone areas can lead to myelosuppression and myelotoxicity.
Two cases of type 2 diabetes mellitus successfully treated with probiotics
Authors: Cardinali Néstor , Bauman Carlos , Rodriguez Ayala Facundo , Grau Roberto 
Published: September 2020

AbstractThe gut microbiota, and particularly probiotic bacteria, has emerged as a promising and novel intervention to fight the looming worldwide diabetes epidemic when combined with the appropriate medication. Herein, we report two cases of patient with type 2 diabetes refractory to conventional therapy that showed notable improvement after probiotic intervention.
Hypogonadotropic hypogonadism due to compound heterozygous mutations TACR3 in siblings
Authors: Valsassina Rita , Briosa Filipa , Soares Joana , Amorim Marta , Limbert Catarina 
Published: September 2020

AbstractThe authors present a new association of two heterozygous TACR3 mutations (p.Arg230His and p.Trp275*) responsible for a clinical trait of normosmic congenital hypogonadotropic hypogonadism in a family.
Mesoporous Silica Supported Perovskite Oxides for Low Temperature Thermochemical CO2 Conversion
Authors: Brower Jeremy C. , Hare Bryan J. , Bhethanabotla Venkat R. , Kuhn John N. 
Published: September 2020

AbstractIn this study, high yields of CO are reported from CO2 using the silica (SiO2) supported perovskite oxide, La0.75Sr0.25FeO3 (LSF), composites in the reverse water gas shift chemical looping (RWGS‐CL) process. XRD patterns of materials formed upon adding SBA‐15 to the perovskite sol‐gel precursor solution indicated successful formation of an orthorhombic perovskite oxide structure in the composites. The total surface area increased by ∼300 % with the addition of 50 % LSF to SBA‐15 by mass and surface accessibility of perovskite oxide crystallites was verified by CO2 chemisorption and XPS measurements. Composite materials achieved up to a factor of 10 increases in CO yields (∼3.5 vs 0.35 mmol CO/gLSF) compared to pure LSF through six consecutive RWGS‐CL cycles at 700 °C. Following these RWGS‐CL cycles, XRD Scherrer analyses showed that the perovskite oxide in the composite material decreased in crystallite size. This approach to synthesis of supported perovskite oxides is expected to be valuable for large‐scale CO2 conversion by RWGS‐CL.
Influence of Amide Connectivity on the Hydrogen‐Bond‐Directed Self‐Assembly of [n.n]Paracyclophanes
Authors: Henderson Will R. , Kumar Ajeet , Abboud Khalil A. , Castellano Ronald K. 
Published: September 2020

AbstractReported here is the synthesis and self‐assembly characterization of [n.n]paracyclophanes ([n.n]pCps, n=2, 3) equipped with anilide hydrogen bonding units. These molecules differ from previous self‐assembling [n.n]paracyclophanes ([n.n]pCps) in the connectivity of their amide hydrogen bonding units (C‐centered/carboxamide vs. N‐centered/anilide). This subtle change results in a ≈30‐fold increase in the elongation constant for the [2.2]pCp‐4,7,12,15‐tetraanilide ([2.2]pCpNTA) compared to previously reported [2.2]pCp‐4,7,12,15‐tetracarboxamide ([2.2]pCpTA), and a ≈300‐fold increase in the elongation constant for the [3.3]pCp‐5,8,14,17‐tetraanilide ([3.3]pCpNTA) compared to previously reported [3.3]pCp‐5,8,14,17‐tetracarboxamide ([3.3]pCpTA). The [n.n]pCpNTA monomers also represent the reversal of a previously reported trend in solution‐phase assembly strength when comparing [2.2]pCpTA and [3.3]pCpTA monomers. The origins of the assembly differences are geometric changes in the association between [n.n]pCpNTA monomers—revealed by computations and X‐ray crystallography—resulting in a more favorable slipped stacking of the intermolecular π‐surfaces ([n.n]pCpNTA vs. [n.n]pCpTA), and a more complementary H‐bonding geometry ([3.3]pCpNTA vs. [2.2]pCpNTA).
The relationship between baseline diastolic dysfunction and postimplantation invasive hemodynamics with transcatheter aortic valve replacement
Authors: Bavry Anthony A. , Okuno Taishi , Aalaei‐Andabili Seyed Hossein , Kumbhani Dharam J. , Stortecky Stefan , Asami Masahiko , Lanz Jonas , Windecker Stephan , Pilgrim Thomas 
Published: September 2020

AbstractBackgroundAbnormal invasive hemodynamics after transcatheter aortic valve replacement (TAVR) is associated with poor survival; however, the mechanism is unknown.HypothesisDiastolic dysfunction will modify the association between invasive hemodynamics postTAVR and mortality.MethodsPatients with echocardiographic assessment of diastolic function and postTAVR invasive hemodynamic assessment were eligible for the present analysis. Diastology was classified as normal or abnormal (Stages 1 to 3). The aorto‐ventricular index (AVi) was calculated as the difference between the aortic diastolic and the left ventricular end‐diastolic pressure divided by the heart rate. AVi was categorized as abnormal (AVi < 0.5 mmHg/beats per minute) or normal (≥ 0.5 mmHg/beats per minute).ResultsFrom 1339 TAVR patients, 390 were included in the final analysis. The mean follow‐up was 3.3 ± 1.7 years. Diastolic dysfunction was present in 70.9% of the abnormal vs 55.1% of the normal AVi group (P < .001). All‐cause mortality was 46% in the abnormal vs 31% in the normal AVi group (P < .001). Adjusted hazard ratio (HR) for AVi < 0.5 mmHg/beats per minute vs AVi ≥0.5 mmHg/beats per minute for intermediate‐term mortality was (HR = 1.5, 95% confidence interval [CI] 1.1 to 2.1, P = .017). This association was the same among those with normal diastolic function and those with diastolic dysfunction (P for interaction = .35).ConclusionDiastolic dysfunction is prevalent among TAVR patients. Low AVi is an independent predictor for poor intermediate‐term survival, irrespective of co‐morbid diastolic dysfunction.