bluuebunny/crossref_metadata_2025_split huggingface dataset:
Computational functionality‐driven design of semiconductors for optoelectronic applications
Authors: Liu Zhun , Na Guangren , Tian Fuyu , Yu Liping , Li Jingbo , Zhang Lijun 
Published: February 2020

AbstractThe rapid development of the semiconductor industry has motivated researchers passion for accelerating the discovery of advanced optoelectronic materials. Computational functionality‐driven design is an emerging branch of material science that has become effective at making material predictions. By combining advanced solid‐state knowledge and high‐throughput first‐principles computational approaches with intelligent algorithms plus database development, experts can now efficiently explore many novel materials by taking advantage of the power of supercomputer architectures. Here, we discuss a set of typical design strategies that can be used to accelerate inorganic optoelectronic materials discovery from computer simulations: In silico computational screening; knowledge‐based inverse design; and algorithm‐based searching. A few representative examples in optoelectronic materials design are discussed to illustrate these computational functionality‐driven modalities. Challenges and prospects for the computational functionality‐driven design of materials are further highlighted at the end of the review.image
Screening procedure for 38 fentanyl analogues and five other new opioids in whole blood by liquid chromatography‐tandem mass spectrometry
Authors: Adamowicz Piotr , Bakhmut Zhanetta , Mikolajczyk Anna 
Published: February 2020

AbstractIn recent years, many new opioids, particularly fentanyl analogues, have appeared on the drug market. The extreme potency of even low doses of these compounds leads to numerous fatal poisonings. This also results in the fact that only sophisticated techniques are capable of detecting fentanyl analogues at concentrations that can be expected in blood. In this context, the purpose of this study was to develop a fast liquid chromatography‐tandem mass spectrometry screening method for the detection of fentanyl analogues, and other new synthetic opioid receptor agonists in whole blood. Blood samples were extracted with ethyl acetate under basic conditions. The separation was achieved with the gradient of the mobile phase composition and the gradient of the flow rate in 13 minutes. The detection of all compounds was based on dynamic multiple reaction monitoring. Most of the compounds were well differentiated by their retention times and/or transitions; however, separation of some isomers has not been achieved. The validation was performed for 21 compounds. The limits of detection were in the range 0.01‐0.20 ng/mL. The developed procedure enables simultaneous qualitative screening, detection and identification of 38 fentanyl analogues and five other new opioids. The method was implemented to analyze authentic samples (positive; n = 3) demonstrating its suitability for this application. The procedure can be easily expanded to include new emerging opioids, which is an indispensable advantage in the dynamically developing drug market. The developed protocol can be adopted for routine work in both forensic and clinical analytical laboratories worldwide.
Safety and Pharmacokinetics of DS‐1040 Drug‐Drug Interactions With Aspirin, Clopidogrel, and Enoxaparin
Authors: Limsakun Tharin , Dishy Victor , Mendell Jeanne , Pizzagalli Flavia , Pav Joseph , Kochan Jarema , Vandell Alexander G. , Rambaran Curtis , Kobayashi Fumiaki , Orihashi Yasushi , Warren Vance , McPhillips Penny , Zhou Jin 
Published: February 2020

AbstractDS‐1040, a novel low‐molecular‐weight inhibitor of activated thrombin‐activatable fibrinolysis inhibitor, is under development for the treatment of thromboembolic diseases including venous thromboembolism and acute ischemic stroke. Here we describe the results of 3 studies that evaluated the safety and tolerability of DS‐1040 along with the effect on DS‐1040 pharmacokinetic (PK) parameters, when dosed alone or when coadministered with aspirin (NCT02071004), clopidogrel (NCT02560688), or enoxaparin in healthy subjects. Concomitant administration of single‐dose DS‐1040 with multiple‐dose aspirin, multiple‐dose clopidogrel, or single‐dose enoxaparin, consistent with clinically relevant dose regimens, was safe and well tolerated with no serious treatment‐emergent adverse events (TEAEs), TEAEs leading to discontinuation, bleeding‐related TEAEs, and no significant changes in coagulation parameters. DS‐1040 did not prolong bleeding time when administered concomitantly with aspirin or clopidogrel. In the aspirin study, DS‐1040 PK was evaluated following the concomitant administration with multiple‐dose aspirin, where the plasma DS‐1040 exposure (peak plasma concentration [Cmax] and area under the concentration‐time curve [AUCinf]) was to be similar to the data previously published in the first‐in‐human study of DS‐1040 in healthy subjects. The PK parameters of DS‐1040 coadministered with clopidogrel were similar to those of DS‐1040 alone, with small increases in geometric means for Cmax (7%) and AUClast (9%). When coadministered with enoxaparin, the PK parameters of DS‐1040 were not affected (1.1% and 1.5% decreases in geometric means for Cmax and AUClast, respectively). Therefore, concomitant administration of DS‐1040 and clopidogrel or enoxaparin did not demonstrate PK drug‐drug interactions.
Photocatalytic degradation of methylene blue by UV‐assistant TiO2 and natural sericite composites
Authors: Huang Chao‐Wei , Wu Min‐Chien 
Published: February 2020

AbstractBACKGROUNDIn order to prepare an environmental‐friendly photocatalyst, natural mineral sericite is used as the substrate of photocatalysts. In this study, the TiO2‐sericite composite materials are synthesized by a facile sol‐gel process, followed via a calcination treatment that can improve the crystallinity of the nano‐sized TiO2. The prepared composites are characterized by XRD, Raman, FTIR, UV‐vis, SEM, and BETanalysis. The effects of the molecular ratio of TiO2 to sericite and the calcination temperature are also examined.RESULTSSericite is not only served as a substrate for nano‐sized TiO2 to fabricate the micro‐sized composite materials but also affect the formation of different crystalliniteTiO2. The characteristic results show that the addition of sericite can stabilize the crystal phase of TiO2; therefore, the sericite can maintain the crystalline anatase of TiO2 even after the calcination at 700 °C and 900 °C. Accordingly, the adsorption test and the photocatalytic degradation of methylene blue are conducted to verify the photocatalytic performance of the TiO2‐sericite composite materials. It indicates that the synergetic effect of TiO2‐sericite composites can facilitate the photocatalytic degradation of TiO2 accompanied by the initial adsorption of methylene blue by sericite. Based on the presence of various radicals, including ·OH, ·O2−, and 1O2, the mechanism of photocatalytic degradation of methylene blue via TiO2‐sericite composites are successfully proposed.CONCLUSIONThe excellent activity reveals that TiO2‐sericite composites are with potential employed as ecological‐friendly photocatalysts in the degradation of pollutants. © 2020 Society of Chemical Industry
Beyond circles and squares: A commentary on updating pedigree nomenclature to better represent patient diversity
Authors: Tuite Allysa , Dalla Piazza Michelle , Brandi Kristyn , Pletcher Beth A. 
Published: February 2020

AbstractWith changes in our understanding of gender identity and disorders of sex differentiation (DSDs), as well as a need to promote medical care that appropriately reflects the intersectional personal identities of patients with respect to sex and gender, we explored possible modifications of pedigree nomenclature to better represent such patient diversity. There are currently no widely accepted standard symbols to simultaneously represent both gender identity and assigned sex at birth within a pedigree. Previous studies assessing perspectives from members of the transgender and gender non‐binary (TGNB) community have highlighted the need for a unique symbol to represent non‐binary individuals and better ways to represent core gender identities for gender minorities such as transgender individuals. In our experience we have encountered similar dilemmas with documentation for individuals with DSDs in terms of a lack of unequivocal symbolic representation within the pedigree. Here we propose three distinct symbols for gender identity combined with superscript symbols to represent sex assigned at birth, which we think may unequivocally represent TGNB individuals and patients with DSDs. It is clear that further research is needed to ensure that any proposed changes are acceptable by and respectful of all patients regardless of their gender identity and assigned sex at birth. We hope that further research will include focus groups and surveys to get broader input from gender minority stakeholders so that new standards can be developed and modified as we strive to meet the needs of our increasingly diverse patient population.
Phosphorus application alters concentrations and proportions of organic Se forms in the grain of winter wheat
Authors: Nie Zhaojun , Zhu Jiaojiao , Li Jinfeng , Liu Hongen , Zhao Peng , Gao Wei , Qin Shiyu , Li Chang , Zhang Wenwen , Sui Fuqing 
Published: February 2020

AbstractA deficiency or excess of selenium (Se) can cause disease in the human body, and the dietary intake of organic forms of Se is considered the preferable way to satisfy the Se demand in humans. P application decreases Se uptake and thus also Se concentrations in grains of crops, but little is known about how the P application level may affect the organic forms of Se in the grain of winter wheat. A pot trial with three P levels (0, 80, and 160 mg P kg−1 soil) and three Se levels (0, 0.5, and 1 mg Se kg−1 soil) was conducted to investigate the effect of P application on inorganic and organic Se forms, Se bound to protein, polysaccharide, and nucleic acid as well as Se in different protein fractions in the grain of winter wheat. Overall, the concentrations of total Se, and of Se in all analyzed forms, increased with increasing Se application regardless of the rate of P application. In the absence of Se, P application did not have a significant effect on the concentrations of any of the measured Se forms. However, in the presence of Se, increasing P application significantly decreased the concentration of Se of each form. The different rates of P and Se application influenced the proportion of each form of Se in different ways. Increasing levels of P application decreased the concentration of each form of Se in the grain of winter wheat, most likely by a combination of a dilution effect due to enhanced grain yield, and an inhibited Se uptake. Despite an overall decrease in grain Se‐protein, P application might improve the quality of wheat flour by enhancing the accumulation of Se in organic forms such as Se‐nucleic acids and Se‐polysaccharides, as well as the Se in the gliadin and glutenin fractions in the grain.
The effect of single CNTs/GNPs and complexes on promoting the interfacial catalytic activity of lipase in conventional emulsions
Authors: Kuang Lei , Liu Mengjie , Lin Zefeng , Zhu Yunping , Li Jinlong 
Published: February 2020

AbstractBACKGROUNDThe interfacial activation mechanism of lipase enables it to exhibit high catalytic activity in water‐in‐oil (W/O) microemulsions. However, W/O microemulsions have obvious defects such as a small water pool and a large demand for surfactants. The present study investigated the substitutability of conventional oil‐in‐water (O/W) and W/O emulsions as lipase catalytic systems. Carbon nanotubes (CNTs)/gold nanoparticles (GNPs) or CNT–GNP electrostatically bonded complexes were added into the conventional emulsion system.RESULTSThe simulated biphasic system and fluorescence study showed different and even contradictory results for the interfacial behavior of CNTs and CNT–GNP complexes due to the variation of the dispersibility of CNTs in cetyltrimethylammonium bromide (CTAB). Results also showed that conventional O/W emulsions were more suitable for lipase catalysis than conventional W/O emulsions. When CNTs or CNTCATB–GNP complexes were added in a conventional O/W emulsion system, the catalytic activity of lipase was significantly promoted (up to 4.8‐fold using CNTs and 3.5‐fold using CNTCATB–GNP complexes compared with free lipase).CONCLUSIONSThe possible reason for this promotion may be due to the increase in the interface area. The current study was not only the latest exploration of lipase activity promotion via nanomaterials, but also explored a new lipase catalytic system and provides further insight into improving the catalytic performance of lipase in conventional emulsions. © 2020 Society of Chemical Industry
Functions of noncommuting operators under perturbation of class Sp
Authors: Aleksandrov A. B. , Peller V. V. 
Published: February 2020

AbstractIn this article we prove that for , there exist pairs of self‐adjoint operators and and a function f on the real line in the homogeneous Besov class such that the differences and belong to the Schatten–von Neumann class Sp but . A similar result holds for functions of contractions. We also obtain an analog of this result in the case of triples of self‐adjoint operators for any .
Highly efficient iterative methods for solving linear equations of three‐dimensional sphere discontinuous deformation analysis
Authors: Huang Gang‐Hai , Xu Yuan‐Zhen , Yi Xiong‐Wei , Xia Ming , Jiao Yu‐Yong , Zhang Shu 
Published: February 2020

SummaryThe efficiency of solving equations plays an important role in implicit‐scheme discontinuous deformation analysis (DDA). A systematic investigation of six iterative methods, namely, symmetric successive over relaxation (SSOR), Jacobi (J), conjugate gradient (CG), and three preconditioned CG methods (ie, J‐PCG, block J‐PCG [BJ‐PCG], and SSOR‐PCG), for solving equations in three‐dimensional sphere DDA (SDDA) is conducted in this paper. Firstly, simultaneous equations of the SDDA and iterative formats of the six solvers are presented. Secondly, serial and OpenMP‐based parallel computing numerical tests are done on a 16‐core PC, the result of which shows that (a) for serial computing, the efficiency of the solvers is in this order: SSOR‐PCG > BJ‐PCG > J‐PCG > SSOR>J > CG, while for parallel computing, BJ‐PCG is the best solver; and (b) CG is not only the most sensitive to the ill‐condition of the equations but also the most time consuming under both serial and parallel computing. Thirdly, to estimate the effects of equation solvers acting on SDDA computations, an application example with 10 000 spheres and 200 000 calculation steps is simulated on this 16‐core PC using serial and parallel computing. The result shows that SSOR‐PCG is about six times faster than CG for serial computing, while BJ‐PCG is about four times faster than CG for parallel computing. On the other hand, the whole computation time using BJ‐PCG for parallel computing is 3.37 hours (ie, 0.061 s per step), which is about 36 times faster than CG for serial computing. Finally, some suggestions are given based on this investigation result.
Robust adaptive control of robot manipulators using Bernstein polynomials as universal approximator
Authors: Izadbakhsh Alireza , Khorashadizadeh Saeed 
Published: February 2020

SummaryThis article presents a robust adaptive controller for electrically driven robots using Bernstein polynomials as universal approximator. The lumped uncertainties including unmodeled dynamics, external disturbances, and nonimplemented control signals (they assumed as a function of time, instead a function of several variables) are represented with this powerful mathematical tool. The polynomial coefficients are then tuned based on the adaptation law obtained in the stability analysis. A comprehensive approach is adopted to include the saturated and unsaturated areas and also the transition between these areas in the stability analysis. As a result, the stability and the performance of the proposed controller have been improved considerably in dealing with actuator saturation. Also, in comparison with a recent paper based on uncertainty estimation using Taylor series, the proposed controller is less computational due to reducing the size of the matrix of convergence rate. A performance evaluation has been carried out to verify satisfactory performance of transient response of the controller. Simulation results on a Puma560 manipulator actuated by geared permanent magnet dc motors have been presented to guarantee its satisfactory performance.
Manipulating the Ge Vacancies and Ge Precipitates through Cr Doping for Realizing the High‐Performance GeTe Thermoelectric Material
Authors: Shuai Jing , Sun Yang , Tan Xiaojian , Mori Takao 
Published: February 2020

AbstractGeTe alloy is a promising medium‐temperature thermoelectric material but with highly intrinsic hole carrier concentration by thermodynamics, making this system to be intrinsically off‐stoichiometric with Ge vacancies and Ge precipitations. Generally, an intentional increase of formation energy of Ge vacancy by element substitution will lead to an effective dissolution of Ge precipitates for reduction in hole concentration. Here, an opposite direction of decreasing the formation energy of Ge vacancies is demonstrated by substituting Cr at Ge site. This strategy produces more but nearly homogenously distributed Ge precipitations and Ge vacancies, which provides enhanced phonon scattering and effectively reduces the lattice thermal conductivity. Furthermore, Cr atom carries one more electron than Ge and serves as an electron donor for decreasing the hole carrier concentrations. Further optimization incorporates the effect of Bi substitution for facilitating band convergence. A maximum figure of merit (ZT) of 2.0 at 600 K with average ZT of over 1.2 is achieved in the sample of Ge0.92Cr0.03Bi0.05Te, making it one of the best thermoelectric materials for medium‐temperature application.
In vitro cytotoxicity of a series of cis‐platinum(II) complexes bearing piperidine
Authors: Chi Nguyen Thi Thanh , Mai Truong Thi Cam 
Published: February 2020

AbstractIn vitro cytotoxicity of a series of complexes cis‐[PtCl2(piperidine)(L)] complexes (L: another amine or olefin) and cisplatin against four human cancer cell lines Hep‐G2, RD, MCF7 and Fl has been evaluated. The results show that most of these complexes exhibit inhibiting abilities on 1‐3 tested cancer cell lines (Hep‐G2, RD, Fl) with IC50 values ranged from 1.70 to 9.41 μg/mL, which are lower than that of the referenced cisplatin.
Hydrogen evolution reaction on NiCu electrodeposited electrodes in 6.0 M KOH
Authors: Van Vy Uong , Que Le Xuan 
Published: February 2020

AbstractThis article presents research of the hydrogen evolution reaction on the NiCu electrodeposited electrodes in 6.0 M KOH solution. Alloy electrodes were deposited on copper substrate in solution containing citrate ions by potentiostatic technique. The influence of the alloying component on the catalytic activity of the electrodes was investigated by cyclicvoltametry (CV) and potentiostatic (PS) techniques. The results show that the hydrogen evolution reaction on the NiCu alloy electrodes in the alkaline solution occurred at voltage of ‐1 V/SCE with very low current density, and significantly increased only when the negative voltage was more negative than ‐1.3 V/SCE. The exchange current density iex decreased as the copper content in the alloy increased, but the rate decreased unevenly. At ‐1.6 V/SCE, the stabilized cathodic current density on the 58.3 % Cu electrode reached the highest value of about 40 mA/cm2, and is 2 to 3 times higher than that of Ni‐plated electrode.
Chemical constitutents from fruits of Macaranga denticulata (Euphorbiaceae) (Part 2)
Authors: Vu Le Tran Nguyen , Ngan Truong Bich , Phuong LeThi , Huong Doan Thi Mai , Litaudon Marc , Van Hung Nguyen , Thach Tran Dang , Van Cuong Pham 
Published: February 2020

AbstractMacaranga denticulata is a 15‐18 m tall plant with rounded edges and long, rounded bark, 5 mm wide black covered with glands. In traditional medicine, this plant was used to treat fulminant hepatitis, dysentery, and urinary retention. In previous studies, we reported 13 isolated compounds from the fruits of Macaranga denticulata. This work presented the isolation and structural characterizations of seven compounds: 5‐((E)‐3,5‐dihydroxystyryl)‐3‐((E)‐3,7‐dimethylocta‐2,6‐dien‐1‐yl)benzen‐1,2‐diol (1), poilaneic acid (2), stigmast‐4‐en‐6β‐ol‐3‐one (3), epi‐taraxerol (4), rel‐5‐(3S,8S‐dihydroxy‐1R,5S‐dimethyl‐7‐oxa‐6‐oxobicyclo[3,2,1]‐oct‐8‐yl)3‐methyl, 2Z,4E‐pentadienoic acid (5), ellagic acid 3,3'‐dimethyl ether‐4‐O‐β‐D‐glucopyranoside (6), 3‐hydroxypropanoic acid (7). The structures of the isolated compounds were elucidated from their mass and NMR spectral data.
Quantitative concentration determination of silver nanoparticles prepared by DC high voltage electrochemical method
Authors: Hung Nguyen Duc , Nam Vu Nang , ThiNhan Tran , Dung Tran Thi Ngoc 
Published: February 2020

AbstractSilver nanoparticles (AgNPs) were prepared by DC high voltage electrochemical method using a silver anode. The results showed that, for all prepared samples, depending on the size and shape of their nanoparticles, a well‐defined UV‐Vis peak in aqueous solution induced by the surface Plasmon property of AgNPs was observed at wavelength values in the range of 400‐450 nm. Based on the linear dependence between AgNPs concentration and UV‐Vis absorbance up to 200 ppm with the R value of 0.9989, the concentration of AgNPs can be derived quantitatively. Thus, this study introduced a simple quantitative method to determine the concentration of silver nanoparticles directly, instead of the total ionic silver that other chemical, biological or physical methods usually provided.
Characterization of hydroxyapatite/carbon nanotubes coatings on Ti6Al4V
Authors: Thom Nguyen Thi , Nam Pham Thi , Van Trang Nguyen , Anh Nguyen Tuan , Dung Pham Tien , Thanh Dinh Thi Mai 
Published: February 2020

AbstractCarbon nanotubes (CNTs) possess excellent mechanical properties for their role playing in reinforcement as imparting strength to hydroxyapatite (HAp) coating. This work reports the electrodeposition of HAp/CNTs coatings on Ti6Al4V substrate at scanning potentials range of 0÷‐2.0 V/SCE, 5 mV/s, 5 scans at 45°C with the different functionalized CNTs concentration. The characterizations of the coatings were investigated. The amount of functionalized CNTs was determined using thermal gravimetric analysis. The X‐ray diffraction results showed that HAp/CNTs nanocomposite coatings were composed of HAp and CNTs. The diffraction peak with the highest intensity found at 2θ about 32o corresponding to the (2 1 1) HAp crystal and the peak at 26.3o can be assigned to (0 0 2) plane of CNTs. The HRTEM image confirmed the presence of CNTs in the coatings and CNTs amount of 7.25 % by TGA result.
Triterpene tetraglycosides from the Vietnamese sea cucumber Holothuria impatiens
Authors: Vien Le Thi , Hanh Tran Thi Hong , Huong Phan Thi Thanh , Van Thanh Nguyen , Cuong Nguyen Xuan , Nam Nguyen Hoai , Thung Do Cong 
Published: February 2020

AbstractFour triterpene tetraglycosides were isolated from a methanol extract of the Vietnamese sea cucumber Holothuria impatiens by various chromatographic separations. Their structures were elucidated as 25‐hydroxy fuscocineroside B (1), fuscocineroside B (2), pervicoside C (3), and holothurin A (4) by using extensive NMR spectroscopic analysis as well as comparison of the NMR and MS data with those reported. This is the first report of 1 and 2 from H. impatiens.