bluuebunny/crossref_metadata_2025_split huggingface dataset:
Impact of polycyclic aromatic hydrocarbons and heteroatomic bridges (N, S, and O) on optoelectronic properties of 1,3,5‐triazine derivatives: A computational insight
Authors: V.M. Vidya , Chetti Prabhakar 
Published: August 2020

AbstractThe theoretical investigation of four series of 1,3,5‐triazine derivatives (viz.,TN,NTN,STN, andOTNseries), which are substituted with polycyclic aromatic hydrocarbons, is carried out by employing density functional theory and time dependent‐density functional theory. The triazine ring acts as electron acceptor (A) and polycyclic aromatic hydrocarbons act as electron donors (D). The aromatic hydrocarbons like benzene, naphthalene (two fused rings), anthracene (three fused rings), and pyrene (four fused rings) are substituted on 1,3,5‐triazine core by means of a bridging heteroatom N, S, and O in the case ofNTN,STN, andOTNseries of molecules, respectively, whereas polycyclic aromatic hydrocarbons are directly connected to 1,3,5‐triazine in the case ofTNseries of molecules. The present work aims at examining the impact of number of fused aromatic rings and changing the bridging unit between electron acceptor and electron donor on absorption properties, HOMO‐LUMO gap and first hyperpolarizabilities of molecules under study and provides important insights for architecture of organic molecules for applications in organic optoelectronics.
Brønsted acid‐catalyzed aldol cyclotrimerization of 1‐indanones in ionic liquid: An experimental and DFT study of substituent effect
Authors: Okazaki Takao , Aoyama Gaku , Kitagawa Toshikazu 
Published: August 2020

AbstractReactions of 5‐R‐1‐indanones (R = Me, t‐Bu, Cl, F) in ionic liquids in the presence of Brønsted acid afforded substituted truxenes as aldol cyclotrimerization products, whose yields were found to be better in [BMIM][Tf2N] than in [BMIM][BF4]. Their cyclotrimerizations were slower and gave lower yields than that of the parent 1‐indanone. Furthermore, the reaction mixtures contained some amounts of intermediate products, 5‐R‐2‐(5‐R‐1‐indanylidene)‐1‐indanone, formed by the initial aldol condensation. These results suggested that both the electron‐donating and the electron‐withdrawing substituents at the C(5) position reduced the rate of cyclotrimerization. This rate retardation was supported by DFT/B3LYP calculations with the PCM solvation model. The activation energies of the reaction of the protonated indanones and the indenols in the initial aldol condensation were increased by both the electron‐donating group (EDG) and the electron‐withdrawing group (EWG). The transition states in the second aldol condensation and in the electron‐cyclization were also destabilized by both the EDG and the EWG.
pH and thermo responsive aliphatic tertiary amine chromophore hyperbranched poly(amino ether ester)s from oxa‐Michael addition polymerization
Authors: Jiang Qimin , Du Yongzhuang , Zhang YuanLiang , Zhao Liang , Jiang Li , Huang Wenyan , Yang Hongjun , Xue Xiaoqiang , Jiang Bibiao 
Published: August 2020

AbstractIn this research, we developed a novel and facile strategy to prepare aliphatic tertiary amine chromophore hyperbranched poly(amino ether ester)s with pH and thermo responsiveness via phosphazene base (t‐BuP2) catalyzed oxa‐Michael addition polymerization of triethanolamine with ethylene glycol diacrylate at room temperature. UV–vis and fluorescence analyses results showed that the tertiary amine at branching point for hyperbranched poly(amino ether ester)s is very important to retain strong blue fluorescence of tertiary amine chromophore. Moreover, the hyperbranched poly(amino ether ester)s exhibit an aggregation caused quenching (ACQ) fluorescence, solvent induced red‐shifted emission, molecular weight, and temperature dependent emission characters. More interestingly, the hyperbranched poly(amino ether ester)s show extreme acid induced quenching fluorescence phenomenon, and also display good water solubility, specific recognition of Fe3+ ion, low cytotoxicity, and bright cell imaging, which could serve as a microenvironment‐responding fluorescent probe for application in chemical sensing, cell imaging, drug delivery, or disease diagnostics. This research provides a versatile method for the preparation of stimuli‐responsive aliphatic tertiary amine chromophore polymers, and supplies ideas for researchers to explore other unconventional fluorescent polymers for application.
Introducing the concept sense of place: A mediator between place of care and emotional distress of patients with cancer at the end of life
Authors: Ivzori‐Erel Adi , Bar‐Sela Gil , Cohen Miri 
Published: August 2020

AbstractBackgroundA sense of place (SOP) is defined as the emotional bonds, values, meaning, and symbols attached to a place.AimTo assess SOP of patients with cancer during end‐of‐life care at home (home‐hospice service) versus at a hospital in relation to place of care, social support, and emotional distress.MethodsParticipants were 150, stage IV, cancer patients with a life expectancy of less than 6 months, as defined by oncological staff, who were not receiving any life‐prolonging care. Seventy‐five patients received care at home (home‐hospice), and the other 75 received care at the oncology department at the hospital, by palliative unit staff. Participants completed the Brief Symptom Inventory anxiety and depression subscales, questionnaires on perceived support and both questionnaires on home SOP and hospital SOP.ResultsMean scores of emotional distress were similar for patients in home‐hospice and at the hospital. Home SOP among individuals receiving care at home was high, and hospital SOP was high among hospitalized individuals. The structural equation model had good fit indexes, showing that each of the SOP variables mediated the association between place of care and emotional distress. Perceived support was associated with lower distress only in the hospital setting.ConclusionsThe SOP concept is relevant to understanding emotional distress in relation to place of care at end of life. Strengthening SOP in relation to place of care should be considered. As newly introduced concept regarding place of care at the EoL, SOP warrants further research.
Isochamaejasmin induces toxic effects onHelicoverpa zeaviaDNAdamage and mitochondria‐associated apoptosis
Authors: Ren Yuanhang , Li Qiang , Lu Lidan , Jin Hong , Tao Ke , Hou Taiping 
Published: August 2020

AbstractBACKGROUNDStellera chamaejasmeL. is a poisonous plant with rich resources and is thus highly valuable in terms of new pesticide development. Isochamaejasmin (ICM), one of the main ingredients inS. chamaejasmehas drawn much attention owing to its antitumour properties. However, the toxicity and mode of action of ICM on insects are still not clear. In this article, the larva and neuronal cell (AW1) ofHelicoverpa zeawere used to clarify the insecticidal activity of ICM as well as its toxic mechanism at the cellular level.RESULTSThe results confirmed that ICM has potential toxicity againstH. zeabothin vivoandin vitrovia time‐ and dose‐dependent manners. Moreover, we found that ICM caused DNA damage and increased the levels of γH2AX and OGG1 in AW1 cells. Results also showed decline in the mitochondrial membrane potential (MMP), upregulation of Bax/Bcl‐2 expression resulting in the release of cytochrome c into the cytosol, activation of caspase‐3/9, and cleavage of poly ADP‐ribose polymerase (PARP) as a result of exposure to ICM. Additionally, a dose‐dependent rise in the reactive oxygen species (ROS) levels, accumulation of a lipid peroxidation product, and inactivation of antioxidant enzymes were found in ICM‐treated cells.CONCLUSIONThese findings confirmed the insecticidal activity of ICM. Furthermore, the results revealed that ICM could cause DNA damage and induce apoptosis via the mitochondrial pathway in AW1 cells. This study provides the basic information needed to understand the toxicity and mechanisms of action of ICM, which could potentially be used to develop it as a new insecticide.
Identification of decomposition reactions for HMDSO organosilicon using quantum chemical calculations
Authors: Huang Yaosong , Chen Yugong , Zhou Mingfei 
Published: August 2020

AbstractHexamethyldisiloxane [HMDSO, (CH3)3‐SiOSi‐(CH3)3] is an important precursor for SiO2 formation during flame‐based silica material synthesis. As a result, HMDSO reactions in flame have been widely investigated experimentally, and many results have indicated that HMDSO decomposition reactions occur very early in this process. In this paper, quantum chemical calculations are performed to identify the initial decomposition of HMDSO and its subsequent reactions using the density functional theory at the level of B3LYP/6‐311+G (d, p). Four reaction pathways—(a) SiO bond dissociation of HMDSO, (b) SiC bond dissociation of HMDSO, (c) dissociation and recombination of SiO and SiC bonds, and (d) elimination of a methane molecule from HMDSO—have been examined and identified. From the results, it is found that the barrier of 84.38 kcal/mol and SiO bond dissociation energy of 21.55 kcal/mol are required for the initial decomposition reaction of HMDSO in the first pathway, but the highest free energy barrier (100.69 kcal/mol) is found in the third reaction pathway. By comparing the free energy barriers and reaction rate constants, it is concluded that the most possible initial decomposition reaction of HMDSO is to eliminate the CH3 radical by SiC bond dissociation.
Oriented external electric fields regulating the oxidation reaction of CH4 catalyzed by Mn‐corrolazine
Authors: Wang Xiangqian , Wang Haiyan , Zheng Lifeng , Zhu Chun , Liang Jin‐Xia 
Published: August 2020

AbstractMn‐corrolazine‐catalyzed CH4 oxidation, as well as the regulation of its oriented external electric fields (OEEFs), is systematically studied using the first‐principle calculations. Extensive density functional calculations show that the activation energy of CH4 oxidation catalyzed by Mn‐corrolazine is up to 38.5 kcal/mol in the field‐free condition. However, when the OEEF is applied, the reactant and the transition state of the oxidation reaction are stabilized, originating from an attractive interaction between the increased dipole moment and the applied fields. Furthermore, when the field is negative, the activation energy decreases as the field increases. Especially for the negative field along the intrinsic MnO reaction axis perpendicular to the corrolazine ring, of which the orientation is easily aligned in practical applications, when its intensity reaches −0.015 a.u., the activation energy of CH4 oxidation is reduced to 25.0 kcal/mol.
Factors affecting polycyclic aromatic hydrocarbon biodegradation by Aspergillus flavus
Authors: Al‐Dossary Mustafa A. , Abood Shaymaa A. , Al‐Saad Hamid T. 
Published: August 2020

AbstractThis study investigated the ability of fungi isolated from highly contaminated soil to biodegrade polycyclic aromatic hydrocarbon (PAH) compounds, as well as the effect of several parameters on the biodegradation ability of these fungi. The isolated fungi were identified using ITS rDNA sequencing and tested using 2,6‐dichlorophinolendophenol to determine their preliminary ability to degrade crude oil. The top‐performing fungi, Aspergillus flavus and Aspergillus fumigatus, were selected to test their ability to biodegrade PAH compounds as single isolates. After 15 days of incubation, A. flavus degraded 82.7% of the total PAH compounds, with the complete degradation of six compounds, whereas A. fumigatus degraded 68.9% of the total PAHs, with four aromatic compounds completely degraded. We also tested whether different temperatures, pH, and nitrogen sources influenced the growth of A. flavus and the degradation rate. The degradation process was optimal at a temperature of 30°C, pH of 5.5, and with nitrogen in the form of yeast extract. Finally, the ability of the fungal candidate, A. flavus, to degrade PAH compounds under these optimum conditions was studied. The results showed that 95.87% of the total PAHs, including 11 aromatic compounds, were completely degraded after 15 days of incubation. This suggests that A. flavus is a potential microorganism for the degradation of PAH compounds in aqueous cultures.
Evaluation and countermeasures of sustainable development for urban energy‐economy‐environment system: A case study of Jinan in China
Authors: Wang Qingsong , Xu Zhaopeng , Yuan Qian , Yuan Xueliang , Zuo Jian , Song Yizhi , Wang Mansen 
Published: August 2020

AbstractThe coordinated development of urban energy–economy–environment (3E) systems is an inherent requirement for high‐quality and sustainable development of cities. Circulation degree and sustainable development degree (SDD) are combined to the previous 3E system evaluation system to construct the integrated sustainable development evaluation model. This model realizes the accurate evaluation of different dimensions of 3E system. Jinan, the capital city of Shandong Province in eastern China, is selected for empirical analysis. Findings show that development degree, circulation degree, and SDD of the 3E system in Jinan are increasing basically, and temporal trend of development degree and SDD of 3E system is synchronized. This shows that 3E system in Jinan has been improved gradually during this period, and the development of 3E system is a key factor affecting its sustainability. In 2015–2017, circulation degree and SDD were superimposed and developed in parallel, indicating that Jinan has entered the primary stage of high‐quality development. The obstacle degree model is introduced to explore the main factors that impede the sustainable development of 3E system in Jinan. This study revealed that the energy consumption structure, the proportion of new energy utilization, the development of tertiary industry, and water resources protection are the key issues that should be addressed in the sustainable development of 3E system in Jinan. The top‐level design concerning these issues should be highlighted in the forthcoming 14th five‐year plan period.
Environmental cost of natural resources utilization and economic growth: Can China shift some burden through globalization for sustainable development?
Authors: Umar Muhammad , Ji Xiangfeng , Kirikkaleli Dervis , Shahbaz Muhammad , Zhou Xuemei 
Published: August 2020

AbstractThis study aims to investigate the relationship between CO2 emissions in China and its prospective determinants, namely economic growth, globalization, financial development, and natural resources during the period from 1980 to 2017. We present more detailed analyses across multiple econometric approaches within a multivariate system, e.g., the Bayer‐Hanck combined cointegration approach, the ARDL bounds test approach, ARDL estimates in short run and long run, robustness check by cointegration regressions (i.e., FMOLS, DOLS, CCR), and Granger causality approach in the frequency domain. Our results show that economic growth and natural resources have a positive impact on CO2 emissions in China, although globalization contributes to improving its environmental quality. Meanwhile, there is no statistical evidence that CO2 emissions in China could be affected by financial development. The causality analysis reveals that globalization, economic growth and natural resources all lead to CO2 emissions in the long run, while financial development only causes the short‐run CO2 emissions, which further demonstrate our findings. Such findings are meaningful for policymakers to achieve the sustainable development in China.
Highly Stable Vanadium Redox‐Flow Battery Assisted by Redox‐Mediated Catalysis
Authors: Xia Lu , Long Ting , Li Wenyue , Zhong Fangfang , Ding Mei , Long Yong , Xu Zhizhao , Lei Yanqiang , Guan Yong , Yuan Du , Zhang Yiqiong , Jia Chuankun , Sun Lidong , Sun Qijun 
Published: August 2020

AbstractWith good operation flexibility and scalability, vanadium redox‐flow batteries (VRBs) stand out from various electrochemical energy storage (EES) technologies. However, traditional electrodes in VRBs, such as carbon and graphite felt with low electrochemical activities, impede the interfacial charge transfer processes and generate considerable overpotential loss, which significantly decrease the energy and voltage efficiencies of VRBs. Herein, by using a facile electrodeposition technique, Prussian blue/carbon felt (PB/CF) composite electrodes with high electrochemical activity for VRBs are successfully fabricated. The PB/CF electrode exhibits excellent electrochemical activity toward VO2+/VO2+ redox couple in VRB with an average cell voltage efficiency (VE) of 90% and an energy efficiency (EE) of 88% at 100 mA cm−2. In addition, due to the uniformly distributed PB particles that are strongly bound to the surface of carbon fibers in CF, VRBs with the PB/CF electrodes show much better long‐term stabilities compared with the pristine CF‐based battery due to the redox‐mediated catalysis. A VRB stack consisting of three single cells (16 cm2) is also constructed to assess the reliability of the redox‐mediated PB/CF electrodes for large‐scale application. The facile technique for the high‐performance electrode with redox‐mediated reaction is expected to shed new light on commercial electrode design for VRBs.
The controversial nomenclature of the fossil plant namesCheirolepis,CheirolepidiumandHirmeriella(Cheirolepidaceae/Cheirolepidiaceae/Hirmeriellaceae)
Authors: Doweld Alexander B. 
Published: August 2020

AbstractA comprehensive nomenclatural analysis of the generic and suprageneric names used for an extinct conifer group, treated as a distinct family under the names Cheirolepidaceae, Cheirolepidiaceae or Hirmeriellaceae or a distinct order, Cheirolepidiales or Hirmeriellales, is presented. The fossil generic nameCheirolepisSchimp. (1870) is an illegitimate later homonym of the name of the extant genusCheirolepisBoiss. (1849; Asteraceae). It has been superfluously substituted with a new generic name,CheirolepidiumTakht. (1957). The authorship and place of valid publication ofCheirolepidiumis corrected based on newly discovered information. The correct generic name for these fossils isHirmeriellaHörhammer (1933), established originally for a cone consisting of persistent bract scales lacking seed scales, because it has priority over the generic nameCheirolepidiumTakht. All three fossil generic names were employed for the same fossil cone taxon, which represented different stages of maturity of the same seed cone. The inclusion of bothCheirolepisandCheirolepidiumunderHirmeriellawas proposed by Jung (1968) in his formal lectotypification of the type of the genus name,Cheirolepis muensteri(≡ Brachyphyllum muensteri), with a cone specimen that was cited in the protologues of the types of both genera,Cheirolepis muensteriandHirmeriella rhaetoliassica. The lectotypification ofCheirolepis muensteriandHirmeriella rhaetoliassicausing the same elements results in the three generic names being homotypic synonyms. As a consequence, the correct family name for the fossil conifer group is Hirmeriellaceae, to be proposed for conservation against Cheirolepidiaceae. Cheirolepidaceae is inadmissible being based on the illegitimate later homonymCheirolepisSchimp. and thus itself illegitimate.
The nomenclature of fossil‐taxa representing different preservational states:Lepidodendronas a case‐study
Authors: Thomas Barry A. , Cleal Christopher J. 
Published: August 2020

AbstractThe fossil‐genusLepidodendronis normally used for adpressions, casts and moulds of Palaeozoic arborescent lycophyte stems, but it has also sometimes been used for anatomically preserved stems and even whole‐plant reconstructions. When used for anatomically preserved fossils,Lepidodendronis usually now restricted to the group of species allied toLepidodendron hickii, but this results in confusion and potential disruption to the traditional use of the fossil‐genus for non‐anatomically preserved stems. The case is made for separate sets of fossil‐genera for the anatomically and non‐anatomically preserved stems, with the circumscription ofLepidodendronbeing limited to adpressions, casts and moulds. A new fossil‐genus,Dimicheleodendrongen. nov., is proposed for the lycophyte stem petrifactions typified byLepidodendron hickii.
The pathway to secondary prevention of Alzheimer's disease
Authors: McDade Eric , Bednar Martin M. , Brashear H. Robert , Miller David S. , Maruff Paul , Randolph Christopher , Ismail Zahinoor , Carrillo Maria C. , Weber Christopher J. , Bain Lisa J. , Hake Ann Marie 
Published: August 2020

AbstractAlzheimer's disease (AD) is a continuum consisting of a preclinical stage that occurs decades before symptoms appear. As researchers make advances in investigating the continuum, the importance of developing drugs for secondary prevention is garnering increased discussion. For efficacious drug development for secondary prevention it is important to define what are the earliest biological stages of AD. The Alzheimer's Association Research Roundtable convened November 27 to 28, 2018 to focus on pre‐clinical AD. This review will address the biological approach to defining pre‐clinical AD, detection, identification of at‐risk individuals, and lessons learned from trials such as A4 and TOMMORROW.
Bringing Neighborhood Dads Into Classrooms: Supporting Literacy Engagement
Authors: Lynch Jacqueline , Zwerling Holly 
Published: August 2020

AbstractFathers’ engagement in their children’s education has increased over the years, yet we know less about fathers’ perspectives and engagement in children’s literacy development. The authors focused on a fatherhood reading program that was initiated in several Title 1 schools in a large school district in the Southeastern United States. Findings are based on fathers’ reading in classrooms in one elementary school. Based on interviews with teachers, a focus group with fathers, and observations of fathers’ reading in the classroom, several themes were found: a positive male role model for students, a reported increase in student motivation for reading, fathers’ confidence in their parenting role, and fathers’ respect for volunteer reading at school. Ways that teachers can organize a similar program at their schools are presented, along with implications of the findings for teaching practice and research.
A Critical Inquiry Approach to Mentor Texts: Learn It With EASE
Authors: Dollins Cynthia A. 
Published: August 2020

AbstractFourth‐grade students were introduced to a detailed process approach to examining mentor texts and then transferring their newfound knowledge of author craft to their own independent writing. The EASE strategy was created as a way to scaffold students from merely noticing the exceptional moves that authors make to adeptly applying these techniques. In an effort to read like writers and then write like readers, students were taught to closely examine powerful writing craft and assess why the author may have chosen to write in that particular way. They were also required to suggest other ways to write the excerpt and envision where they might use a similar move in a current or upcoming writing project. Through small‐group writing conferences and writing samples, students showcased how they made direct connections between mentor texts and their narratives and reports.