bluuebunny/crossref_metadata_2025_split huggingface dataset:
DFT study on the mechanisms of α‐C cross coupling of π‐bonds catalyzed by iron complexes
Authors: Zheng Lin , Yan Zhengwei , Ren Qinghua 
Published: December 2021

AbstractThe mechanisms of α‐C cross coupling of π‐bonds catalyzed by iron complexes have been investigated using density functional theory (DFT) calculations with the B3LYP‐D3BJ in solvation model density (SMD) (dichloromethane). The results show that the overall catalytic cycle includes the deprotonation of α‐position of alkynes, electrophilic functionalization, protonation and BF3 departure, alkynes exchange, and catalyst regeneration. The deprotonation step of α‐position of alkynes is the rate‐determining step in the whole catalytic cycle where the energy barrier ΔGsol in dichloromethane solution is 11.6 kcal/mol. Our results also show that the product is in a racemic form, which keeps consistent with the experimental results.
Electrospinning of BCNNTs/PVA/PEDOT composite nanofibers films for research thermoelectric performance
Authors: Jiang Xiangqian , Ban Chuncheng , Li Ling , Hao Jiandong , Shi Ningqiang , Chen Weiping , Gao Peng 
Published: December 2021

AbstractIn recent years, the thermoelectric properties of one‐dimensional boron nitride nanomaterials have gradually attracted widespread attention of researchers in the world. In this paper, boron carbon nitrogen based composite nanofiber films were prepared by electrospinning. It is found that the diameter of nanofibers decreases in BCNNTs/PVA/PEDOT composite films when electrospinning voltage rises, while diameter increases as PVA and BCNNTs concentration increase of electrospinning precursor solution. Finally, thermoelectric power factor is investigated of the composite nanofiber films. It is verified that thermoelectric properties of the films closely related to electrospinning quality. However, fiber density of single‐layer BCNNTs/PVA/PEDOT nanofiber film is too low, folding increase the density and thickness of multilayer BCNNTs/PVA/PEDOT nanocomposite fiber films, and the thermoelectric characteristics are significantly improved. The Seebeck coefficient can reach 3.62 mV/K and the power factor is 29.09 nW/mK2.
Study on improving the quality of high content recycled PE foamed board by enhancing screw elongational effect in mixing process
Authors: Pan Yiren , Liu Yanchang , Wang Zhilin , Ma Chong 
Published: December 2021

AbstractThis paper focused on improving the content of recycled PE in the foaming board and the compatibility of recycled PE with other materials and fillers, reducing the unmelted recycled PE particles in the recycled PE foaming board, and enhancing the foaming density and quality of the recycled PE foamed board. In this paper, the elongational mechanism was applied to the design of the screw mixing section, and a new type of elongational screw was designed to improve the mixing effect of PE and LDPE and fillers by strengthening the elongational effect of the screw. Through simulation analysis and experimental comparison, it was found that the mixing capacity of the strong elongational mixing section was 1.3 times higher than that of the ordinary mixing section. The mixing quality of pre‐foaming compound and the foam quality and density of foamed board were studied by macroscopic and microscopic showed that the unmelted particles and filler aggregates in the extruded preform prepared by the new elongational screw were significantly reduced, while the foaming density and extrusion production capacity were significantly increased, especially the formula of pure recycled PE foamed board. It could be seen that increasing the elongational effect played a crucial role in improving the melting of the blends in the extruder, the crushing and refinement of the filler aggregate, and improving the fluidity of the blend foaming materials in the molding foaming machine to avoid the lack of materials in the cavity.
Anticancer activity of novel 3‐(furan‐2‐yl)pyrazolyl and 3‐(thiophen‐2‐yl)pyrazolyl hybrid chalcones: Synthesis and in vitro studies
Authors: Helmy Mirna T. , Sroor Farid M. , Mahrous Karima F. , Mahmoud Khaled , Hassaneen Hamdi M. , Saleh Fatma M. , Abdelhamid Ismail A. , Mohamed Teleb Mohamed A. 
Published: December 2021

AbstractTwelve novel chalcone derivatives were prepared using the Claisen–Schmidt condensation reaction. The reaction of 4‐acetyl‐5‐furan/thiophene‐pyrazole derivatives 5 with the corresponding aldehydes 6 afforded the targeted chalcone derivatives 7a–l in good yields. The newly synthesized chalcones were fully characterized by spectrometric and elemental analyses. The in vitro anticancer activities of the novel compounds 7a–l were evaluated against four human cancer cell lines: HepG2 (human hepatocellular carcinoma), MCF7 (human Caucasian breast adenocarcinoma), A549 (lung carcinoma), and BJ1 (normal skin fibroblasts). Compound 7g emerged as the most promising compound, with IC50 = 27.7 µg/ml against A549 cells compared to the reference drug doxorubicin (IC50 = 28.3 µg/ml), and IC50 = 26.6 µg/ml against HepG2 cells compared to the reference drug doxorubicin (IC50 = 21.6 µg/ml). The gene expression and DNA damage values and the DNA fragmentation percentages for compound 7g were determined on the lung and liver cell lines. The expression levels of the AMY2A and FOXG1 genes increased significantly (p < 0.01) in the negative samples of lung cancer cells compared with treated cells. Also, the expression values of the PKM and PSPH genes improved significantly (p < 0.01) in the negative samples compared with treated samples of liver cancer cells. The DNA damage values increased significantly (p < 0.01) in treated lung cell line samples (7g) and the positive control. The results showed a significant decrease (p < 0.05) in DNA damage values in the negative samples of liver cancer cells compared to those treated with 7g. However, the DNA fragmentation values increased significantly (p < 0.01) in the treated lung and liver cell line samples compared with the negative control.
Hot Jupiters accreting onto their parent stars: Effects on the stellar activity
Authors: Colombo Salvatore , Pillitteri Ignazio , Orlando Salvatore , Micela Giuseppina 
Published: December 2021

AbstractHot Jupiters (HJs) are massive gaseous planets orbiting close to their host stars. Due to their physical characteristics and proximity to the central star, HJs are the natural laboratories to study the process of stellar‐planet interaction (SPI). Phenomena related to SPI may include the inflation and evaporation of planetary atmospheres, the formation of cometary tails and bow shocks and magnetospheric interaction between the magnetic field of the planet and that of the star. Several works suggest that some systems show enhanced stellar activity in phase with the planetary rotation period. In this work, we use a 3D magneto‐hydrodynamic model that describes a system composed by a star and a HJ and that includes the corresponding planetary and stellar winds. The aim is to investigate whether the material evaporating from the planet interacts with the stellar extended corona, and generates observable features. Our simulation shows that, in some conditions, the planetary wind expands and propagates mainly along the planetary orbit. Moreover, part of the planetary wind collides with the stellar wind and a fraction of the planet's outflow is funneled by the stellar magnetic field and hits the stellar surface. In both events, the material is heated up to temperatures of a few MK by a shock. These phenomena could manifest in the form of enhanced stellar activity at some orbital phases of the planet.
Concurrent validity of Open‐Ended Functional Assessment Interviews with functional analysis
Authors: Gossou Komlantse M. , Lanovaz Marc J. , Giannakakos‐Ferman Antonia R. 
Published: December 2021

AbstractOpen‐Ended Functional Assessment Interviews have limited empirical support for their concurrent validity with functional analysis. To address this issue, we conducted a study wherein 176 independent behavior analysts relied on data collected using Open‐Ended Functional Assessment Interviews to identify the function of challenging behavior in four children with autism. Then, we compared the results of their analyses with those of a traditional functional analysis. Our results showed that the conclusions drawn by behavior analysts using the Open‐Ended Functional Assessment Interviews corresponded with the outcomes of functional analyses in 74% of cases. These findings suggest that the Open‐Ended Functional Assessment Interview may inform functional analyses to develop initial hypotheses.
Anlotinib for patients with small cell lung cancer and baseline liver metastases: A post hoc analysis of the ALTER 1202 trial
Authors: Cheng Ying , Wang Qiming , Li Kai , Shi Jianhua , Wu Lin , Han Baohui , Chen Gongyan , He Jianxing , Wang Jie , Qin Haifeng , Li Xiaoling 
Published: December 2021

AbstractLiver metastasis is common in advanced small cell lung cancer (SCLC). There is no evidence‐proven treatment beyond the second line in patients with SCLC and liver metastasis. This study aimed to investigate survival in patients with SCLC and liver metastasis treated with anlotinib compared with placebo. This study was a post hoc analysis of the phase II ALTER 1202 trial, including patients who had liver metastasis at baseline. The participants were randomized 2:1 to receive either 12 mg/day anlotinib (anlotinib group) or placebo (placebo group). Tumor response, progression‐free survival (PFS), and overall survival (OS) were compared. In the original trial, there were 39 participants with liver metastasis at baseline, including 27 and 12 in the anlotinib and placebo groups, respectively. The objective response rate was 3.7% and 0% in the anlotinib and placebo groups, respectively (p = 0.9999). An elevated disease control rate was found in the anlotinib group (44.4%) compared with the placebo group (8.3%, p = 0.0173). The median PFS was 1.51 vs. 0.71 months in favor of anlotinib (hazard ratio [HR] = 0.365, 95% confidence interval [CI]: 0.17–0.78; p = 0.0064), with no marked difference in median OS (3.29 vs. 1.91 months; HR = 0.51, 95% CI: 0.22–1.16; p = 0.0996). The most common AEs in the anlotinib group were hypertension (40.7%), fatigue (29.6%), loss of appetite (22.2%), and weight loss (22.2%). There were no grade 5 AE. In conclusion, anlotinib increased PFS compared with placebo in patients with SCLC and liver metastasis.
Use of non‐directive therapy for adolescents with autism spectrum disorder: A systematic review
Authors: Casper Rachel , Shloim Netalie , Hebron Judith 
Published: December 2021

AbstractIn this review, we systematically explored research on the use of non‐directive therapies with adolescents (aged 11–18 years) with autism spectrum disorder (ASD). N = 12 studies were eligible for inclusion. The findings suggested four therapeutic components which were consistently present across all non‐directive interventions and held similarities with play therapy principles: (a) collaboration between adolescent and therapist; (b) adolescent‐led discussions; (c) reflection and reframing; and (d) encouragement and acceptance of the adolescent as they were. Therapeutic outcomes improved when the therapists had an understanding of ASD in order to tailor the intervention to the individual. Future primary research investigating the applicability of play therapy principles and limitations is discussed.
Light‐Sensitive Phenacyl Crosslinked Dextran Hydrogels for Controlled Delivery**
Authors: Brevé Tobias G. , Filius Mike , Weerdenburg Sven , van der Griend Stefan J. , Groeneveld Tim P. , Denkova Antonia G. , Eelkema Rienk 
Published: December 2021

AbstractStimuli‐responsive soft materials enable controlled release of loaded drug molecules and biomolecules. Controlled release of potent chemotherapeutic or immunotherapeutic agents is crucial to reduce unwanted side effects. In an effort to develop controlled release strategies that can be triggered by using Cerenkov luminescence, we have developed polymer hydrogels that can release bovine serum albumin and immunoglobulin G by using light (254 nm–375 nm) as a trigger. We describe the synthesis and photochemical characterization of two light sensitive phenacyl bis‐azide crosslinkers that are used to prepare transparent self‐supporting hydrogel patches. One crosslinker was designed to optimize the overlap with the Cerenkov luminescence emission window, bearing an π‐extended phenacyl core, resulting in a high quantum yield (14 %) of photocleavage when irradiated with 375 nm light. We used the extended phenacyl crosslinker for the preparation of protein‐loaded dextran hydrogel patches, which showed efficient and selective dosed release of bovine serum albumin or immunoglobulin G after irradiation with 375 nm light. Cerenkov‐triggered release is as yet inconclusive due to unexpected side‐reactivity. Based on the high quantum yield, efficient release and large overlap with the Cerenkov window, we envision application of these photosensitive soft materials in radiation targeted drug release.
Assessing Alkali‐Metal Effects in the Structures and Reactivity of Mixed‐Ligand Alkyl/Alkoxide Alkali‐Metal Magnesiates
Authors: Judge Neil R. , Bole Leonie J. , Hevia Eva 
Published: December 2021

AbstractAdvancing the understanding of using alkali‐metal alkoxides as additives to organomagnesium reagents in Mg−Br exchange reactions, a homologous series of mixed‐ligand alkyl/alkoxide alkali‐metal magnesiates [MMg(CH2SiMe3)2(dmem)]2 [dmem=2‐{[2‐(dimethylamino)ethyl]methylamino} ethoxide; M=Li, 1; Na, 2; (THF)K, 3] has been prepared. Structural and spectroscopic studies have established the constitutions of these heteroleptic/heterometallic species, which are retained in arene solution. Evaluation of their reactivity towards 2‐bromoanisole has uncovered a marked alkali‐metal effect with potassium magnesiate 3 being the most efficient of the three ate reagents. Studies probing the constitution of the exchange product from this reaction suggest that the putative [KMgAr2(dmem)]2 (Ar=o‐OMe−C6H4) intermediate undergoes redistribution into its single metal components [KAr]n and [MgAr(dmem)]2 (5). This process can be circumvented by using a different potassium alkoxide containing an aliphatic chain such as KOR’ (R’=2‐ethylhexyl) which undergoes co‐complexation with Mg(CH2SiMe3) to give [KMg(CH2SiMe3)2(OR’)]2 (7). This ate, in turn, reacts quantitatively with 2‐bromoanisole furnishing [KMgAr2(OR’)]2 (9) which is stable in solution as a bimetallic compound. Collectively this work highlights the complexity of these alkali‐metal mediated Mg−Br exchange reactions, where each reaction component can have a profound effect not only on the success of the reaction; but also the stability of the final metalated intermediates prior to their electrophilic interception.
Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen‐Exchange with SO2
Authors: Mercero Jose M. , Rezabal Elixabete , Ugalde Jesus M. , Weiske Thomas , Li Jilai 
Published: December 2021

AbstractUsing Fourier‐transform ion cyclotron resonance mass spectrometry, it was experimentally determined that Sc+ in the highly diluted gas phase reacts with SO2 to form ScO+ and SO. By 18O labeling, ScO+ was shown to play the role of a catalyst when further reacting with SO2 in a Mars‐van Krevelen‐like (MvK) oxygen exchange process, where a solid catalyst actively reacts with the substrate but emerges apparently unchanged at the end of the cycle. High‐level quantum chemical calculations confirmed that the multi‐step process to form ScO+ and SO is exoergic and that all intermediates and transition states in between are located energetically below the entrance level. The reaction starts from the triplet surface; although three spin‐crossing points with minimal energy have been identified by computational means, there is no evidence that a two‐state scenario is involved in the course of the reaction, by which the reactants could switch from the triplet to the singlet surface and back. Pivotal to the oxygen exchange reaction of ScO+ with SO2 is the occurrence of a highly symmetric four‐membered cyclic intermediate by which two oxygen atoms become equivalent.
Polysulfide Speciation and Migration in Catholyte Lithium−Sulfur Cells
Authors: Sadd Matthew , Agostini Marco , Xiong Shizhao , Matic Aleksandar 
Published: December 2021

AbstractSemi‐liquid catholyte Lithium−Sulfur (Li−S) cells have shown to be a promising path to realize high energy density energy storage devices. In general, Li−S cells rely on the conversion of elemental sulfur to soluble polysulfide species. In the case of catholyte cells, the active material is added through polysulfide species dissolved in the electrolyte. Herein, we use operando Raman spectroscopy to track the speciation and migration of polysulfides in the catholyte to shed light on the processes taking place. Combined with ex‐situ surface and electrochemical analysis we show that the migration of polysulfides is central in order to maximize the performance in terms of capacity (active material utilization) as well as interphase stability on the Li‐metal anode during cycling. More specifically we show that using a catholyte where the polysulfides have the dual roles of active material and conducting species, e. g. no traditional Li‐salt (such as LiTFSI) is present, results in a higher mobility and faster migration of polysulfides. We also reveal how the formation of long chain polysulfides in the catholyte is delayed during charge as a result of rapid formation and migration of shorter chain species, beneficial for reaching higher capacities. However, the depletion of ionic species during the last stage of charge, due to the conversion to and precipitation of elemental sulfur on the cathode support, results in polarization of the cell before full conversion can be achieved.
Time‐multiplexed hysteretic control for single‐inductor dual‐input single‐output DC‐DC power converter
Authors: Alam Muhammad , Lu Dylan D.‐C. , Siwakoti Yam P. 
Published: December 2021

SummarySingle‐inductor multi‐input single‐output (SI‐MISO) switching DC‐DC power converter architecture is a cost effective solution to applications where multiple input sources are required to be managed with a limited space and cost. This paper presents a new time‐multiplexed hysteretic control (TMHC) scheme for SI‐DISO topology to decouple the power sharing among two input sources. Unlike previously reported solutions with discontinuous conduction or pseudo‐continuous conduction operation of the inductor, this paper focuses on how to keep the inductor current in a continuous conduction mode (CCM) and proposed a control scheme with considerably lower ripple current with fast transition time upon switching and higher efficiency. The mathematical proof using the expressions of inductor ripple current, comparison between efficiency and transition time from one level to other, is derived. Additionally, a low‐cost analog circuitry has been implemented to incorporate the proposed control scheme. Experimental results from the hardware prototype are given to verify the proposed control scheme.
(C7H11N2)2MBr4 (M=Cu, Zn): X‐Ray Sensitive 0D Hybrid Metal Halides with Tunable Broadband Emission
Authors: McWhorter Timothy M. , Zhang Zheng , Creason Tielyr D. , Thomas Leonard , Du Mao‐Hua , Saparov Bayram 
Published: December 2021

AbstractHerein, a new family of hybrid metal halides, (DMAP)2MBr4 (M = Cu, Zn), featuring zero‐dimensional (0D), pseudo‐layered crystal structures containing isolated molecular 4‐dimethylaminopyridinium (DMAP, C7H11N2+) cations and MBr42− tetrahedral anions are reported. (DMAP)2MBr4 show remarkable long‐term stability, with no signs of degradation after one year of ambient air exposure. The reported solution synthesis affords large crystals measuring up to 1 cm, which showed significant response to soft 8 keV X‐ray photons when implemented into X‐ray detectors. Furthermore, (DMAP)2ZnBr4 demonstrates tunable color light emission properties, which is attributed to the organic molecular units based on our combined experimental and computational results. The measured photoluminescence quantum yield (PLQY) for (DMAP)2ZnBr4 is 7.35 %, a remarkable enhancement of emission efficiency as compared to a weak emission from the organic precursor. The inexpensive and earth‐abundant chemical compositions and ease of preparation of the new hybrid metal halides make them promising candidates for optical and electronic applications.
How do people with dementia make sense of their medications? An Interpretative Phenomenological Analysis study
Authors: Lim Rosemary H. M. , Sharmeen Taniya , Donyai Parastou 
Published: December 2021

AbstractBackgroundManaging medication is complex and multifaceted for people with dementia and their family carers. Despite efforts to support medication management, medication errors and medication‐related hospital admissions still occur. This study investigated how people with dementia viewed and talked about their different medications and their medication taking.MethodsAn interpretative phenomenological analysis (IPA) qualitative research design combining photo elicitation and in‐depth interviews was used. People with a diagnosis of mild or moderate dementia took photographs of anything they viewed to be related to medication, with or without the help of family carers, over any two‐day period. The photographs were then used as cues for subsequent in‐depth interviews, which were analysed using IPA.ResultsTwelve people with dementia were interviewed. Four themes encapsulated the experiences: (1) Medication as a lifeline, (2) Managing medications dominates daily lives and plans, (3) Struggling with uncertainty about the effectiveness of dementia medication and (4) Sense of ‘being’ and being in control. People with dementia viewed medication as a lifeline, especially donepezil, giving it preference over other daily medication they were using. Managing medications dominated the daily lives and plans of people with dementia and changed the way they viewed themselves and their life. People with dementia continually struggled with the imperceptible benefits of donepezil on their dementia, but despite such uncertainties, continued to take donepezil.ConclusionsThis study provided unique insights into how people with dementia made sense of their medication. Healthcare professionals can use these insights to shape their practice around medication prescribing and advice in dementia. The findings are also useful to researchers looking to develop interventions to support medication management within the home setting.