bluuebunny/crossref_metadata_2025_split huggingface dataset:
Bose‐Einstein condensation in the early universe
Authors: Morikawa M. 
Published: June 2022

AbstractBy introducing the Bose‐Einstein condensation dynamics (BEC), we develop a unified model of dark energy and dark matter. The two phases of BEC (= dark energy) and normal gas (= dark matter) transform with each other through the phase transition. We study the present mild acceleration, the inflation in the early universe, and the reduction of the cosmological constant. We find the stagflation regime when the cosmic expansion stops and the uniform mode of BEC becomes unstable. We also comment on the possibility that BEC generation/decay series might have continued all the time in the cosmic history from the inflation to present.
Molecular Stacking on Graphene
Authors: Wei Tao , Liu Xin , Kohring Malte , Al‐Fogra Sabrin , Moritz Michael , Hemmeter Daniel , Paap Ulrike , Papp Christian , Steinrück Hans‐Peter , Bachmann Julien , Weber Heiko B. , Hauke Frank , Hirsch Andreas 
Published: June 2022

AbstractThe sequential vertical polyfunctionalization of 2D addend‐patterned graphene is still elusive. Here, we report a practical realization of this goal via a “molecular building blocks” approach, which is based on a combination of a lithography‐assisted reductive functionalization approach and a post‐functionalization step to sequentially and controllably link the molecular building blocks ethylpyridine, cis‐dichlorobis(2,2′‐bipyridyl)ruthenium, and triphenylphosphine (4‐methylbenzenethiol, respectively) on selected lattice regions of a graphene matrix. The assembled 2D hetero‐architectures are unambiguously characterized by various spectroscopic and microscopic measurements, revealing the stepwise stacking of the molecular building blocks on the graphene surface. Our method overcomes the current limitation of a one‐layer‐only binding to the graphene surface and opens the door for a vertical growth in the z‐direction.
Alkyl/Glycosyl Sulfoxides as Radical Precursors and Their Use in the Synthesis of Pyridine Derivatives**
Authors: Xie Demeng , Wang Yingwei , Zhang Xia , Fu Zhengyan , Niu Dawen 
Published: June 2022

AbstractWe report here the use of simple and readily available alkyl sulfoxides as precursors to radicals and their application in the preparation of pyridine derivatives. We show that alkyl sulfoxides,N‐methoxy pyridinium salts and fluoride anions form electron donor–acceptor (EDA) complexes in solution, which, upon visible light irradiation, undergo a radical chain process to afford various pyridine derivatives smoothly. This reaction displays broad scope with respect to both sulfoxides andN‐methoxy pyridiniums. The synthetic versatility of sulfoxides as a handle in chemistry adds to their power as radical precursors. Glycosyl sulfoxides are converted to the corresponding pyridylC‐glycosides with high stereoselectivities. Computational and experimental studies provide insights into the reaction mechanism.
Hydrazide Derivatives for Defect Passivation in Pure CsPbI3 Perovskite Solar Cells
Authors: Che Yuhang , Liu Zhike , Duan Yuwei , Wang Jungang , Yang Shaomin , Xu Dongfang , Xiang Wanchun , Wang Tao , Yuan Ningyi , Ding Jianning , Liu Shengzhong (Frank) 
Published: June 2022

AbstractAll‐inorganic CsPbI3 perovskite presents preeminent chemical stability and a desirable band gap as the front absorber for perovskite/silicon tandem solar cells. Unfortunately, CsPbI3 perovskite solar cells (PSCs) still show low efficiency due to high density of defects in solution‐prepared CsPbI3 films. Herein, three kinds of hydrazide derivatives (benzoyl hydrazine (BH), formohydrazide (FH) and benzamide (BA)) are designed to reduce the defect density and stabilize the phase of CsPbI3. Calculation and characterization results corroborate that the carboxyl and hydrazine groups in BH form strong chemical bonds with Pb2+ ions, resulting in synergetic double coordination. In addition, the hydrazine group in the BH also forms a hydrogen bond with iodine to assist the coordination. Consequently, a high efficiency of 20.47 % is achieved, which is the highest PCE among all pure CsPbI3‐based PSCs reported to date. In addition, an unencapsulated device showed excellent stability in ambient air.
Highly Active and Stable Li2S−Cu Nanocomposite Cathodes Enabled by Kinetically Favored Displacement Interconversion between Cu2S and Li2S
Authors: Tan Lulu , Li Anran , Yang Yusi , Zhang Jianwen , Niu Xiaogang , Li Nan , Liu Limin , Guo Lin , Zhu Yujie 
Published: June 2022

AbstractThe high activation barrier, inferior rate performance, and short cycling life severely constrain the practical applications of the high‐capacity Li2S cathode. Herein, we fabricate a Li2S−Cu nanocomposite with a drastically reduced activation potential, fast rate capability, and extraordinary cycling stability even under a practically relevant areal capacity of 2.96 mAh cm−2. Detailed experimental investigations aided by theoretical calculations indicate that instead of converting to S8via troublesome soluble lithium polysulfides, Li2S is thermodynamically and kinetically more favorable to react with Cu by the displacement reaction, which alters the redox couple from Li2S/S to Cu/Cu2S, leading to the excellent electrochemical performance. Moreover, the stability of the composite is demonstrated in the full‐cell configuration consisting of commercial graphite anodes. This work provides an innovative and effective approach to realize highly activated and stable Li2S cathode materials.
Accelerated Degradation of Microplastics at the Liquid Interface of Ice Crystals in Frozen Aqueous Solutions
Authors: Tian Chen , Lv Jiaxin , Zhang Wenchao , Wang Han , Chao Jin , Chai Liyuan , Lin Zhang 
Published: June 2022

AbstractMicroplastics (MPs) are one of the emerging contaminants in environmental media, and they have raised great concern because they are resistant to degradation and persist in ecosystems. Although numerous advanced technologies have been developed, suitable technologies are still lacking for degradation of widespread MPs in the natural environment. We have discovered that MPs can be degraded exceptionally rapidly in frozen environments. Taking polystyrene (PS) as an example, its degradation rate in ice (−20 °C) is surprisingly competitive to most artificial technologies. PS particles are trapped and squeezed to achieve excited state (3PS*) in the narrow space of the liquid layer between ice crystals, which further react with the highly concentrated dioxygen to selectively produce singlet oxygen (1O2). The 1O2 boosts PS oxidation in the liquid layer thus further causing accelerated degradation at freezing temperature. This finding offers a highly efficient pathway for degradation of MPs and it sheds light on an unusual MPs disposal mechanisms in nature.
Water Networks Repopulate Protein–Ligand Interfaces with Temperature
Authors: Stachowski Timothy R. , Vanarotti Murugendra , Seetharaman Jayaraman , Lopez Karlo , Fischer Marcus 
Published: June 2022

AbstractHigh‐resolution crystal structures highlight the importance of water networks in protein–ligand interactions. However, as these are typically determined at cryogenic temperature, resulting insights may be structurally precise but not biologically accurate. By collecting 10 matched room‐temperature and cryogenic datasets of the biomedical target Hsp90α, we identified changes in water networks that impact protein conformations at the ligand binding interface. Water repositioning with temperature repopulates protein ensembles and ligand interactions. We introduce Flipper conformational barcodes to identify temperature‐sensitive regions in electron density maps. This revealed that temperature‐responsive states coincide with ligand‐responsive regions and capture unique binding signatures that disappear upon cryo‐cooling. Our results have implications for discovering Hsp90 selective ligands, and, more generally, for the utility of hidden protein and water conformations in drug discovery.
Study on the polymerization process and monomer reactivity of EPEG‐type polycarboxylate superplasticizer
Authors: Feng Hui , Feng Zhongjun , Mao Yucheng , Deng Zuiliang , Zheng Baicun 
Published: June 2022

AbstractIn this study, the binary aqueous free radical copolymerization process of ethylene‐glycol monovinyl polyethylene glycol (EPEG) and acrylic acid (AA) was studied. The influence of monomer type and molar ratio on the conversion ratio of EPEG and the molar ratio of copolymer were investigated via gel permeation chromatography (GPC) by comparing the macromonomer molecular structures, side chain densities, and carboxyl group concentrations. According to the results, the reactivity of EPEG copolymerized with AA was higher than that of isoprenyl oxypoly (ethylene glycol) ether (IPEG, also referred to as TPEG) with AA. The copolymerization reaction between EPEG and AA could be completed within 30 min at 10–20°C. At the initial stage, the copolymer content quickly attained 60% within 15 min, reflecting the short induction period and high chain propagation rate constant. The fluidity tests in cement mortar revealed that polycarboxylate superplasticizers (PCEs) with short side chains and high conversion ratio exhibited better dispersion capacity than PCEs with long side chains.
Synthesis of new thienylnicotinamidines: Proapoptotic profile and cell cycle arrest of HepG2 cells
Authors: Ismail Mohamed A. , Abdelwahab Ghada A. , Hamama Wafaa S. , Abdel‐Latif Ehab , El‐Senduny Fardous F. , El‐Sayed Wael M. 
Published: June 2022

AbstractFourteen new thienylnicotinamidines and their analogs 5a–5k, 12, 13a, and 13b were prepared and their antiproliferative potential was evaluated against the growth of 60 cancer cell lines. The tested compounds had a strong antiproliferative efficacy against almost all cancer cell lines, with the average GI50 at ~2.20 µM. The effect of the thienylnicotinamidines on the growth of normal lung fibroblast cells (WI‐38) indicated that these derivatives are safe to the normal cells. The selectivity index (SI) ranges from 5.5‐ to 42.0‐fold. The conceivable mechanisms of action of the effective compounds 5d, 5f, 5g, 5i, 5j, and 5k with high SI were investigated. Although the thienylnicotinamidines are similar in structure, they could be divided into three groups as per their effects on gene expression: The first group (5d and 5f) elevated p53 and caspase 3 expression, the second group (5g and 5i) elevated p53 expression, and the last group (5j and 5k) elevated p53 and reduced topoII expression. Many thienylnicotinamides inhibited the vascular endothelial growth factor receptor‐2 (VEGFR‐2) in cell lysates at concentrations comparable to or better than pazopanib. The data of caspase 3 expression were confirmed by measuring the protein level by Western blot and the activity of the cleaved active enzyme. The ability to arrest the cell cycle and induce apoptosis was confirmed by flow cytometry. Taken together, two derivatives, 5d and 5f, with a distinctive VEGFR‐2 inhibitory activity and a proapoptotic and cell cycle arrest profile merit further investigations.
Defective products management in a furniture production company: A data mining approach
Authors: Ersöz Taner , Güven İlker , Ersöz Filiz 
Published: June 2022

AbstractQuality is one of the main focuses of the manufacturing companies. Therefore, this issue takes attention of many researchers from both academic and professional environment. In industries like furniture where company types are most likely workshop or small‐medium enterprise and production method is traditional, effective methods to prevent faulty production must be considered. Traditional or statistical methods are good to track defective products and keep the within desired levels, however not as good to prevent them from occurring. These methods come with an acceptance to some level of defective production. In this study, it is aimed to evaluate the in the furniture production sector and to reveal the source of the defective production and the factors that cause the defect in terms of which department. In addition, finding the most appropriate methods to accurately analyze the data coming from the company is another research topic of this study. In the research, artificial neural networks and decision tree models were established and inferences were made from the data sets. The model established in the application revealed the causes of the problems experienced in the production process of the company, thus root cause of defective products can be found and prevented. By using data mining techniques, this study developed an effective approach to improve the quality of the production process and to predict and prevent errors before they occur. According to results of the study classification and regression tree algorithm outperformed other methods by yielding 90.12% correct prediction rate. 87.5% of the defects caused by cover and seat cushion problems account for defects in the textile department.
Fluorinated β‐diketone‐based Sm(III) complexes: spectroscopic and optoelectronic characteristics
Authors: Dalal Anuj , Nehra Kapeesha , Hooda Anjli , Singh Devender , Dhankhar Jyotika , Kumar Sumit 
Published: June 2022

AbstractThe synthesis and characterization of a series of octa‐coordinated Sm(III) complexes with 4,4,4‐trifluoro‐1‐(2‐naphthyl)‐1,3‐butanedione (TFNB) and 2,2′‐bipyridine (Bpy) derivatives as ancillary ligand are described here. The complexes were analyzed by elemental, spectroscopic such as infrared spectroscopy, 1H NMR, and thermogravimetric analyses. The fluorinated TFNB ligand absorbs in the range from 200 to 400 nm. The complexes show the sharp and structured Sm‐based emissions in visible region upon irradiation in UV range. Excitation spectra of complexes show similarity to the absorption spectra of ligands suggesting that excitation energy is transferred from ligands to Sm(III) centre by the antenna effect. Photoluminescence emission spectra and colour parameters affirmed that the complexes show luminescence in orange–red region. These luminous Sm(III) complexes might be applied as emissive layer in organic electroluminescent devices.
Clozapine prescribing practice and trends in Qatar: First national observational study
Authors: Wadoo Ovais , Latoo Javed , Alabdulla Majid , Eltorki Yassin , Riaz Sadaf , Karim Mustafa Abdul , Abu‐Hafizah Mohammed , Reagu Shuja 
Published: June 2022

AbstractBackgroundClozapine is the gold standard in the management of treatment‐resistant schizophrenia. Despite its clinically proven efficacy clozapine utilization is variable globally and published evidence is suggestive of its underutilization. Research from the Arab region on clozapine utilization is limited. The aim of our descriptive observational study was to evaluate the prescribing practice of clozapine and its sociodemographic and clinical corelates in the State of Qatar.MethodsThe study is a retrospective case‐note review of all patients maintained on clozapine, in the calendar year 2020. Data were collected on sociodemographic characteristics of the patients; antipsychotic trials before initiating clozapine; and clinical characteristics of the patients, including their diagnoses leading to prescription of clozapine, duration of illness, psychiatric hospitalizations, and co‐morbidities.ResultsDuring the study period, 100 patients were maintained on clozapine. Patients were mostly Qatari and non‐Qatari Arab males. Prescription rates were significantly different for Qatari patients when compared to non‐Qatari patients. Most patients had a chronic illness with the age of onset of illness in early adulthood and were diagnosed with schizophrenia or schizoaffective disorder. The mean daily dose of clozapine was 325 mg. Eighty percent of the patients received two or more antipsychotic trials before initiating clozapine. Sixty‐eight percent of the patients had more than two antipsychotic trials before initiating Clozapine. One third of patients had no history of psychiatric hospitalizations, and one quarter had five or more previous psychiatric hospitalizations. Of the psychiatric comorbidities, mood and substance use disorders were common. Of medical comorbidities, endocrine and metabolic disorders were common.ConclusionDespite apparent underutilization, the Clozapine prescribing rates in Qatar are comparable to countries with plasma monitoring systems when framed within Qatar's unique demographic context. However, there still is a significant delay in Clozapine initiation despite its clinical superiority.Strengths and Limitations of this Study
First study on Clozapine utilization from the Middle‐East and North‐Africa region.
This study examined prescribing of clozapine in a national cohort of patients in Qatar.
Provides insight into sociodemographic and clinical correlates of clozapine prescribing in a country with 90% migrants.
Limited by the completeness of the information contained in the patients’ medical charts.
Two New Alkaloids from the Marine‐Derived Fungus Penicillium sp. LSH‐3‐1
Authors: Li Sihui , Ma Yihan , Wang Lixia , Lan Donghe , Fu Leilei , Wu Bin 
Published: June 2022

AbstractTwo new alkaloids, peniokaramine (1) and penipyranopyridine (6), along with seven known compounds, were isolated from the marine‐derived fungus Penicillium sp. LSH‐3‐1. Their structures were elucidated from UV, IR, MS, 1D and 2D NMR spectroscopic data. The anti‐inflammatory potential of compounds 1–8 in LPS‐induced RAW264.7 cells was detected, revealing that compounds 3 and 5 significantly decreased LPS‐induced production of pro‐inflammatory mediators, including NO, IL‐6 and TNF‐α. Compounds 1–8 were also screened for their cytotoxic activity against A549 cells and compound 1 showed moderate activity.
Alternative resource of incineration bottom ash for ceramic tile production
Authors: Dagnew Elsabet Hunachew 
Published: June 2022

AbstractIn long run, the ceramic industry's environmental footprint is a serious issue for its survival. This study focused on the substitution of clay (kaolin) by incinerated bottom ash, which is generated from reppi waste to energy power plants for ceramic wall tile production. Dry pressed ceramic wall tile samples were prepared by adding bottom ash from 0 to 60 wt% with clay (kaolin). The sample was analyzed after sintered at 1110°C for the residence time of 45 min by testing water absorption, breaking strength, and flexural strength. The water absorption is greater than 10%, and higher flexural strength of 24.83 MPa was obtained for the clay with 30 wt% incinerated bottom ash addition. Encouraging test result has been obtained on using up to 30% of incineration bottom ash in the manufacturing of dry pressed ceramic wall tile to substitute clay (kaolin).
Controlling the Flexibility of MIL‐88A(Sc) Through Synthetic Optimisation and Postsynthetic Halogenation
Authors: Walshe Catherine A. , Thom Alexander J. R. , Wilson Claire , Ling Sanliang , Forgan Ross S. 
Published: June 2022

AbstractBreathing behaviour in metal‐organic frameworks (MOFs), the distinctive transformation between a porous phase and a less (or non) porous phase, often controls the uptake of guest molecules, endowing flexible MOFs with highly selective gas adsorptive properties. In highly flexible topologies, breathing can be tuned by linker modification, which is typically achieved pre‐synthetically using functionalised linkers. Herein, it was shown that MIL‐88A(Sc) exhibits the characteristic flexibility of its topology, which can be tuned by 1) modifying synthetic conditions to yield a formate‐buttressed analogue that is rigid and porous; and 2) postsynthetic bromination across the alkene functionality of the fumarate ligand, generating a product that is rigid but non‐porous. In addition to providing different methodologies for tuning the flexibility and breathing behaviour of this archetypal MOF, it was shown that bromination of the formate‐bridged analogue results in an identical material, representing a rare example of two different MOFs being postsynthetically converted to the same end product.
Outcomes of implantable cardioverter‐defibrillator implantation in HIV‐infected patients: A single‐center retrospective cohort study
Authors: Narla Venkata A. , Yang Hannan , Li Quefeng 
Published: June 2022

AbstractBackgroundHIV‐infected individuals have a known increased risk of sudden cardiac death (SCD) compared to uninfected individuals. Implantable cardioverter‐defibrillators (ICDs) are standard therapy for preventing SCD; however, there is limited data on the outcomes of ICDs in HIV‐infected individuals.HypothesisHIV‐infected subjects receive a higher number of appropriate ICD therapies than uninfected controls.MethodsThis is a retrospective cohort study of 35 consecutive HIV‐Infected patients and 36 uninfected controls matched by age, race, and gender who were treated at the University of North Carolina Medical Center in the outpatient or inpatient setting from 2014 to the present and had undergone ICD implantation. For HIV‐infected subjects, a multivariate Poisson regression analysis was performed to evaluate the association between covariates and ICD therapies.ResultsAmong HIV‐infected subjects, the mean CD4 count was 582.5 cells/mm3 and 69% had an undetectable viral load. The median follow‐up was 6.4 years. HIV‐infected subjects had both a higher number of appropriate ICD shocks or antitachycardia pacing (ATP) therapy per person‐year as well as a higher number of inappropriate ICD shocks per person‐year than uninfected controls (1.512 vs. 0.590 and 0.122 vs. 0.0166, respectively, p < .001 for both comparisons). After multivariate adjustment, the presence of detectable/unsuppressed viral load at the time of ICD implantation was an independent predictor of both of the following in HIV‐infected subjects: (1) appropriate ICD discharge (p = .004), and (2) appropriate ICD discharge or appropriate ATP therapy (p < .001).ConclusionHIV‐infected subjects had a higher number of appropriate ICD discharge or ATP therapy per person‐year than matched uninfected controls.
Implications of Sediment Properties on Phosphorus Availability to the Selenastrum capricornutum in Urmia Lake Rivers
Authors: Arfania Hamed , Samadi Abbas , Asadzadeh Farrokh , Sepehr Ebrahim , van der Zee Sjoerd 
Published: June 2022

AbstractIncreasing anthropogenic loading of phosphorus (P) threatens aquatic ecosystems. The bioavailability of P in sediments for algal growth depends on several physiochemical properties. This study is aimed at selecting the best chemical extraction method to characterize P‐availability for the alga Selenastrum capricornutum. Principal component analysis of the data identified two components that cover 79.3% of the total variation, and these components are dominated by particle size distribution, active calcium carbonate equivalence, and electical conductivity (EC). Many of the considered extractions are positively correlated with each other, with the exception being Bray‐II. The sediments of some rivers have an Olsen‐extractable P higher than 20 mg kg−1, that is considered a threshold value above which the aquatic environment may become negatively affected. The average rank order of P extraction by single extractants is: Colwell > Mehlich III > 0.1 m NaOH > Olsen > Morgan > Soltanpour and Schwab (AB‐DTPA) > Bray II. The Colwell‐extractable P concentrations of sediments varies from 1.44 to 88.0 mg kg−1. The Cowell extractant significantly correlates with algal growth (r2 = 0.92, P < 0.001) and gives a rough estimate of the amount of bioavailable P in sediments.