bluuebunny/crossref_metadata_2025_split huggingface dataset:
Polarization‐Enhanced Hydrogen Bonding in 1,8‐Dihydroxynaphthalene: Conformational Analysis, Binding Studies and Hydrogen Bonding Catalysis
Authors: Mammadova Flora , Hamarat Büşra , Ahmadli Dilgam , Şahin Onur , Bozkaya Uğur , Türkmen Yunus E. 
Published: November 2020

AbstractIn this article, the presence and effects of polarization‐enhanced hydrogen bonding in 1,8‐dihydroxynaphthalene (1,8‐DHN) were investigated in detail through a series of experimental and computational studies. First, the conformation of 1,8‐DHN, and its ability to make intra‐ and intermolecular hydrogen bonds were investigated in solid state by X‐ray crystallography, in solution by NMR spectroscopy, and computationally by density functional theory. Second, equilibrium binding constants, which were determined by31P‐NMR titration studies, demonstrated stronger complexation of Ph3PO with 1,8‐DHN compared to mono‐naphthol derivatives 8‐methoxy‐1‐naphthol and 1‐naphthol. In the final section, 1,8‐DHN was observed to be an effective catalyst for the Friedel‐Crafts‐type addition reaction of indoles toβ‐nitrostyrenes, and a rationale for this catalytic activity was provided via computational studies. All the findings described in this work support the enhanced hydrogen bond donating ability of 1,8‐DHN due to polarization caused by the six‐membered intramolecular hydrogen bond present in its structure.
P‐doped Carbon as the Efficient Support of Nickel Catalysts for Hydrodechlorination of Chlorodifluoromethane
Authors: Zheng Qifu , Wei Xiaoli , Li Xiliang , Liu Bing , Chen Aimin , Tang Haodong , Han Wenfeng 
Published: November 2020

AbstractP‐doped carbon material (P−C) is successfully fabricated through directly combust phytic acid via microwave assistant. Then the as‐made P−C is selected as the support to load various amount of Ni. As the evaluated results show that 5 %Ni/P−C exhibits better catalytic performance than 5 %Ni/C for chlorodifluoromethane hydrodechlorination (HDC) reaction. It is because that the doped‐P is feasible to promote the dispersion of Ni species on the surface of P−C through the strong interaction between Ni and the P−C support. Therefore, combining the synergetic effect between Ni and heteroatom‐doped carbon could provide a promising way to improve the activity of HDC reaction.
Greener and Environmentally Benign Methodology for the Synthesis of Pyrazole Derivatives
Authors: Sapkal Aboli , Kamble Santosh 
Published: November 2020

AbstractPyrazole and its derivatives are one of the interesting heterocyclic compounds among the other because it has tremendous important bio‐medical applications such as anticancer, antimalarial, antimicrobial, antifungal, antitubercular and antihelishmanial. Synthesis of pyrazoles by synthetic route requires harsh reaction conditions such as organic solvent, high temperature, require large time that consume more energy which increase final cost of the synthesis of pyrazoles. Therefore researchers be aware about synthesis and give more attention towards to develop a greener as well as economically favorable method for synthesis of pyrazoles such as microwave irradiation, ultra‐sonication assisted, reaction at room temperature, solvent and catalyst free and use of universal solvent that is aqueous medium these techniques are environmentally friendly as well as cost effective. Therefore, these review highlights the greener methodologies for the synthesis of pyrazoles, which are good alternative for synthetic methods that sustains green principles.
Colorimetric Receptors for the Detection of Biologically Important Anions and Their Application in Designing Molecular Logic Gate
Authors: Bhat Mahesh P. , Vinayak Shraddha , Yu Jingxian , Jung Ho‐Young , Kurkuri Mahaveer 
Published: November 2020

AbstractThree new colorimetric receptors were synthesised for the detection of biologically important anions such as fluoride and acetate in the aqueous medium. All receptors showed significant colour change for F− and AcO− ions. The synthesised receptors were characterized by spectroscopic methods such as NMR techniques for structural confirmation. The UV‐vis and 1H NMR titrations were performed to understand the binding mechanism of the receptors with F− and AcO− ions. Further, Job's plot was used to explore the stoichiometry between receptor and analyte. Besides, the visual and spectroscopic changes of receptor R1 upon the addition of F− ion was utilised to study the reversible behaviour by adding Cr3+ ions. This concept was explored to mimic the logic gates at the molecular level with “set‐reset” Boolean operations as a proof of concept.
Selective Reduction Sites on Commercial Graphite Foil for Building Multimetallic Nano‐Assemblies for Energy Conversion
Authors: Pandey Rakesh K. , Teraji Satoshi , Soh Siowling , Nakanishi Hideyuki 
Published: November 2020

AbstractSelective reduction sites are important for systematically building alloy nanostructure assemblies on various substrates. Utilizing a galvanic exchange protocol, in the present study, multimetallic alloy‐type nanostructures were developed on selective reduction sites, which were found to exist on the edges of a commercial graphite foil. Notably, the evaluated method is environmentally friendly and involves sustainable techniques. It was determined that a ternary alloy nanostructure on graphite, consisting of Au, Pd, and Ni, exhibits superior catalytic activity toward ethanol electro‐oxidation reaction in an alkaline medium in comparison to the corresponding unimetallic or bimetallic alloy nanostructures. Correspondingly, a bimetallic Fe and Ni‐based alloy material on graphite was shown to display improved oxygen evolution reaction response.
Tuning the Electrochromic Properties of Fluorinated Benzochalcogenodiazole Based Donor‐Acceptor Polymers
Authors: Colak Betül , Altinisik Sinem , Koyuncu Fatma Baycan , Canımkurbey Betül , Koyuncu Sermet 
Published: November 2020

AbstractIn this study, a series of benzochalcogenodiazole based donor acceptor monomers namely 4,7‐bis(4‐hexyl‐2‐thienyl)‐2,1,3‐benzothiadiazole (TST), 5,6‐difluoro‐4,7‐bis(4‐hexyl‐2‐thienyl)‐2,1,3‐benzothiadiazole (TST2) and 4,7‐bis(4‐hexyl‐2‐thienyl)‐2,1,3‐benzoselenadiazole (TSeT) were synthesized by Stille reaction and then directly polymerized on to Indium Tin Oxide coated glass (ITO/Glass) surface by electrochemical polymerization process. According to UV‐Vis measurements, a 20 nm blue shift was detected at low energy band after fluorination of TST (TST2). Besides, a 40 nm red shift was observed by changing S to Se on the benzochalcogenodiazole moiety (TSeT). Thus, the optical band gaps were varied as 2.32, 2.45 and 2.16 eV for TST, TST2 and TSeT, respectively. According to AFM results, rougher surface was observed in the PTSeT thin film than that of PTST and PTST2. Thin films of electrodeposited polymers onto ITO/glass surface displayed ambipolar multi‐electrochromic behavior both anodic and cathodic region. The ambipolar charge distribution was also observed in the theoretical DFT calculations. When the electrochromic performance of the polymer films was compared to each other, it was seen that the PTST2 has a better stability and higher the percentage transmittance change (ΔT%) at near‐IR regime between neutral and oxidized states.
Effect of Substituent of Roof Shape Amines on the Molecular Recognition of Optically Active Acids by NMR Spectroscopy
Authors: Gupta Riddhi , Gonnade Rajesh G. , Bedekar Ashutosh V. 
Published: November 2020

AbstractOptically active roof shape derivatives of benzyl amines were synthesized and screened as chiral solvating agents for the study of molecular recognition of chiral compounds by NMR and UV spectroscopy. The effect of substituents on the aromatic ring of benzyl unit is investigated to assess the binding ability with the analyte and an experimental correlation is observed. Altering the substituents on the ring of benzyl amine and the acidic substrates, significantly influence the CSA interactions. The supramolecular interactions between acid and amine in the single crystal X‐ray analysis of the diastereomeric salts provide further insight of the mode of molecular recognition.
Design, Synthesis and Fungicidal Activity of Novel 2‐aryl‐thiazole Derivatives Containing Saccharin Motif
Authors: Huang Danling , Liao Min , Zhang Tianyuan , You Shuyan , Zhou Yun‐Feng , Cheng Yong‐Xian 
Published: November 2020

AbstractA series of novel 2‐aryl‐thiazole derivatives containing saccharin were designed and synthesized by a facile method, and their structures were characterized by 1H NMR, 13C NMR and HMRS. Biological tests indicated that the parts of 2‐aryl‐thiazole derivatives possess potent fungicidal activities against Sclerotinia sclerotiorum, Botrytis cinerea, and Alternaria altanata. Especially, N‐((2‐(4‐chlorophenyl)thiazol‐4‐yl)methyl)‐4‐(1,1‐dioxido‐3‐oxobenzo[d]isothia‐zol‐2(3H)‐yl)butanamide (7 p) displays inhibition rates of 49.2 % and 41.9 % at a concentration of 10 mg/L against S. sclerotiorum and B. cinerea respectively, while 2‐(1,1‐dioxido‐3‐oxobenzo[d]isothiazol‐2(3H)‐yl)‐N‐((2‐(4‐methoxyphenyl)thiazol‐4‐yl)methyl)acetamide (7 f) shows an inhibition rate of 53.3 % at a concentration of 10 mg/L against A. altanata. Furthermore, the structure‐activity relationship was discussed. It suggested that the 2‐aryl‐thiazole group can be considered as a precursor structure for further design of fungicides.
Molecularly Imprinted Sol‐Gel Sensing Film‐Based Optical Sensor for Determination of Sulfasalazine Antibiotic
Authors: Motaharian Ali , Hajebrahimi Mohaddeseh , Hosseini Mohammad Reza Milani , Khosrokhavar Roya 
Published: November 2020

AbstractIn this study, a simplistic optical sensing approach for determination of sulfasalazine (SSZ) antibiotic has been developed by combining molecular imprinting and sol‐gel techniques (MIP‐SG). The sol‐gel solution containing sulfasalazine (target molecule) was deposited as a thin film on the pretreated microscope glass slides to fabricate imprinted optical sensors. The binding properties of the sensor toward sulfasalazine were evaluated by UV‐Vis spectroscopy method. The influence of some experimental parameters affecting on the manufacturing process as well as the response of MIP‐SG sensing film were studied. Under optimal conditions, the UV‐Vis signals of proposed sensor showed a linear relationship with the SSZ concentration in the range from 0.5 to 80.0 μg mL−1 (R2=0.994) and detection limit of 0.26 μg mL−1 with benefits of good reproducibility (RSD=4.12 %) and storage stability. This sensor was successfully used for determination of SSZ in well water, pharmaceutical formulation and human urine samples.
Fabrication of a Nano‐Interfaced Electrochemical Triglyceride Biosensor and its Potential Application towards Distinguishing Cancer and Normal Cells
Authors: Madhurantakam Sasya , Jayanth Babu K , Balaguru Rayappan John Bosco , Maheswari Krishnan Uma 
Published: November 2020

AbstractHypertriglyceridemia, a condition characterized by elevated levels of triglycerides is considered a major risk factor of metabolic syndrome. The present work aims to develop a hybrid nano‐interfaced enzymatic sensor that employs three enzymes to hydrolyze the triglycerides, phosphorylate glycerol and finally oxidize it to generate the electrochemical signal. Triolein, a common long chained triglyceride found in biological systems was employed as the substrate. The sensor displayed an excellent response time of 3 s and a linear range of 0.5 to 5.5 mM. The sensor was stable under both wet and dry conditions for 25 days. The capability of the sensor to detect triglycerides in biological samples was assessed by employing it to estimate total triglyceride levels in normal and cancer cells. Cancer cells displayed triglyceride levels distinctly higher than normal cells suggesting that this sensor can be employed for screening normal and cancer tissues apart from routine serum analysis to screen individuals with triglyceridemia and metabolic syndrome.
Engineering serendipity: When does knowledge sharing lead to knowledge production?
Authors: Lane Jacqueline N. , Ganguli Ina , Gaule Patrick , Guinan Eva , Lakhani Karim R. 
Published: November 2020

AbstractResearch SummaryWe investigate how knowledge similarity between two individuals is systematically related to the likelihood that a serendipitous encounter results in knowledge production. We conduct a field experiment at a medical research symposium, where we exogenously varied opportunities for face‐to‐face encounters among 15,817 scientist‐pairs. Our data include direct observations of interaction patterns collected using sociometric badges, and detailed, longitudinal data of the scientists' postsymposium publication records over 6 years. We find that interacting scientists acquire more knowledge and coauthor 1.2 more papers when they share some overlapping interests, but cite each other's work between three and seven times less when they are from the same field. Our findings reveal both collaborative and competitive effects of knowledge similarity on knowledge production outcomes.Managerial SummaryManagers often try to stimulate innovation by encouraging serendipitous interactions between employees, for example by using office space redesigns, conferences and similar events. Are such interventions effective? This article proposes that an effective encounter depends on the degree of common knowledge shared by the individuals. We find that scientists who attend the same conference are more likely to learn from each other and collaborate effectively when they have some common interests, but may view each other competitively when they work in the same field. Hence, when designing opportunities for face‐to‐face interactions, managers should consider knowledge similarity as a criteria for fostering more productive exchanges.
Emergent Topological Hall Effect at a Charge‐Transfer Interface
Authors: Lim Zhi Shiuh , Li Changjian , Huang Zhen , Chi Xiao , Zhou Jun , Zeng Shengwei , Omar Ganesh Ji , Feng Yuan Ping , Rusydi Andrivo , Pennycook Stephen John , Venkatesan Thirumalai , Ariando Ariando 
Published: November 2020

AbstractExploring exotic interface magnetism due to charge transfer and strong spin‐orbit coupling has profound application in the future development of spintronic memory. Here, the emergence and tuning of topological Hall effect (THE) from a CaMnO3/CaIrO3/CaMnO3 trilayer structure are studied in detail, which suggests the presence of magnetic Skyrmion‐like bubbles. First, by tilting the magnetic field direction, the evolution of the Hall signal suggests a transformation of Skyrmions into topologically‐trivial stripe domains, consistent with behaviors predicted by micromagnetic simulations. Second, by varying the thickness of CaMnO3, the optimal thicknesses for the THE signal emergence are found, which allow identification of the source of Dzyaloshinskii–Moriya interaction (DMI) and its competition with antiferromagnetic superexchange. Employing high‐resolution transmission electron microscopy, randomly distributed stacking faults are identified only at the bottom interface and may avoid mutual cancellation of DMI. Last, a spin‐transfer torque experiment also reveals a low threshold current density of ≈109 A m−2 for initiating the bubbles’ motion. This discovery sheds light on a possible strategy for integrating Skyrmions with antiferromagnetic spintronics.
Comparative study on different neural networks for network security situation prediction
Authors: Wang Gang 
Published: November 2020

AbstractThis article mainly studied the performance of different neural networks in the processing network security situation prediction (NSSP). Radial basis function (RBF) and back propagation neural network (BPNN) models were optimized by particle swarm optimization (PSO) algorithm and seeker optimization algorithm (SOA), respectively. Then the PSO‐RBF model and SOA‐BPNN model were obtained, and comparative experiments were carried out on CNCERT/CC data set. The results suggested that the improved models were more accurate in predicting the situation value compared with RBF and BPNN models; the PSO‐RBF mode had three prediction errors, with 0.05 mean square error (MSE) and 0.05 mean absolute error (MAE), and the SOA‐BPNN model had six prediction errors, with 0.2 MSE and 0.13 MAE, which showed that the PSO‐RBF model had better performance. The experimental results show that the PSO‐RBF model has an excellent performance in processing NSSP and can be promoted and applied in practice.
Nanomaterial‐mediated platinum drug‐based combinatorial cancer therapy
Authors: Deng Zhiqin , Wang Na , Ai Fujin , Wang Zhigang , Zhu Guangyu 
Published: November 2020

AbstractPlatinum (Pt)‐based drugs represent some of the most successful anticancer agents in the clinic, and they have greatly accelerated the development of cancer chemotherapy. The therapeutic efficacy of platinum drugs, however, is limited by their various side effects and the development of drug resistance by cancer cells. To address these limitations, platinum drugs are combined with other therapeutic agents as a first‐line therapy for several types of cancer, and these treatments have achieved inspiring therapeutic outcomes. In some cases, however, such combinatorial treatments are inefficacious, due to the severe side effects, the short circulation half‐lives, and the different pharmacokinetic properties of the combined drugs. The rapid development of nanotechnology brings opportunities to surmount these limitations. Coloading platinum drugs and other anticancer agents into nanoparticles not only increases their synergistic efficacy but also improves their pharmacokinetic properties, tumor‐targeting efficiency, and other attributes that are favorable for cancer treatment. In this review, we summarize the recent developments in the application of nanotechnology for combinatorial therapy involving platinum drugs, with a focus on the design, anticancer efficacy, and other advantages of nanoparticles combining platinum drugs and other bioactive moieties. We also discuss the current challenges of these approaches and the prospects for their further development. Our summary and outlook will assist researchers to generate new ideas for the development of highly potent anticancer nanomedicine containing Pt‐based drugs.
The Role of Expertise in the EU’s Emerging Diplomatic System
Authors: Blom Tannelie , Vanhoonacker Sophie 
Published: November 2020

AbstractThe focus of this chapter is on the organisation and role of expertise in the Common Foreign and Security Policy (CFSP). It more particularly examines how the High Representative/Vice President (HR/VP) and the European External Action Service (EEAS) have organised the gathering and processing of European foreign policy expertise and whether this has led to contestation. Based on a case study on the Asia-Pacific department, it first identifies the rules of the game underlying the organisation of expertise in the EEAS and successively explores the day-to-day practice of these rules. The chapter does not limit itself to subject matter expertise but also includes political expertise, procedural expertise, policy expertise and expertise on experts. Building on social psychology, it focuses on expert groups rather than on individual experts as the basic unit of analysis. The exploratory case study on the Asia-Pacific department learns that the EEAS is in general able to perform as an expertise driven organization, notwithstanding its limited operational budget, successive reductions in staff numbers, and its staff rotating policy. There is a clear division of roles whereby EEAS staff concentrates on expert, political and process expertise, while subject matter and policy expertise are sourced externally. Thanks to flexible internal rules, EEAS staff members are able to identify and work with the required sources rather easily. The way in which the EEAS has organized the gathering and processing of European foreign policy expertise has not led to contestation, either from the member states, the Commission, or the broader public. There are occasional frictions between the EEAS and the member states, as well as between the EEAS and the Commission. However, such tensions are not so much about the use of expertise but rather concern the delineation of competences, political reliability, and different degrees of openness.
Regularity and convergence analysis in Sobolev and Hölder spaces for generalized Whittle–Matérn fields
Authors: Cox Sonja G. , Kirchner Kristin 
Published: November 2020

AbstractWe analyze several types of Galerkin approximations of a Gaussian random field$$\mathscr {Z}:\mathscr {D}\times \varOmega \rightarrow \mathbb {R}$$Z:D×Ω→Rindexed by a Euclidean domain$$\mathscr {D}\subset \mathbb {R}^d$$D⊂Rdwhose covariance structure is determined by a negative fractional power$$L^{-2\beta }$$L-2βof a second-order elliptic differential operator$$L:= -\nabla \cdot (A\nabla ) + \kappa ^2$$L:=-∇·(A∇)+κ2. Under minimal assumptions on the domain $$\mathscr {D}$$D, the coefficients$$A:\mathscr {D}\rightarrow \mathbb {R}^{d\times d}$$A:D→Rd×d,$$\kappa :\mathscr {D}\rightarrow \mathbb {R}$$κ:D→R, and the fractional exponent$$\beta >0$$β>0, we prove convergence in$$L_q(\varOmega ; H^\sigma (\mathscr {D}))$$Lq(Ω;Hσ(D))and in$$L_q(\varOmega ; C^\delta (\overline{\mathscr {D}}))$$Lq(Ω;Cδ(D¯))at (essentially) optimal rates for (1) spectral Galerkin methods and (2) finite element approximations. Specifically, our analysis is solely based on$$H^{1+\alpha }(\mathscr {D})$$H1+α(D)-regularity of the differential operatorL, where$$0<\alpha \le 1$$0<α≤1. For this setting, we furthermore provide rigorous estimates for the error in the covariance function of these approximations in$$L_{\infty }(\mathscr {D}\times \mathscr {D})$$L∞(D×D)and in the mixed Sobolev space$$H^{\sigma ,\sigma }(\mathscr {D}\times \mathscr {D})$$Hσ,σ(D×D), showing convergence which is more than twice as fast compared to the corresponding$$L_q(\varOmega ; H^\sigma (\mathscr {D}))$$Lq(Ω;Hσ(D))-rate. We perform several numerical experiments which validate our theoretical results for (a) the original Whittle–Matérn class, where$$A\equiv \mathrm {Id}_{\mathbb {R}^d}$$A≡IdRdand$$\kappa \equiv {\text {const.}}$$κ≡const., and (b) an example of anisotropic, non-stationary Gaussian random fields in$$d=2$$d=2dimensions, where$$A:\mathscr {D}\rightarrow \mathbb {R}^{2\times 2}$$A:D→R2×2and$$\kappa :\mathscr {D}\rightarrow \mathbb {R}$$κ:D→Rare spatially varying.