bluuebunny/crossref_metadata_2025_split huggingface dataset:
Experimental and Computational Study on Photophysical Properties of Mesoionic Chalcogenones
Authors: Hu Chubin , Huang Shiqing , Zhang Zengyu , Yao Haidan , Wu Yixin , Huang Linwei , Yan Xiaoyu 
Published: November 2021

AbstractN‐Heterocyclic carbene adducts with main group elements (NHC=E) have aroused great interest and have been widely investigated in coordination chemistry. Among them, N‐heterocyclic carbene adducts with chalcogens (NHC=Ch) have been known for a long time. Their investigations mostly focused on synthesis, coordination chemistry and electrochemistry. Their photophysical properties still remain unexplored. In this work, the photophysical properties of mesoionic carbene adducts with sulfur and selenium have been investigated both in solution and solid state. These compounds showed blue fluorescence in dichloromethane. While in solid state, orange to red room‐temperature phosphorescence can be observed, and dual emission was found in mesoionic thiones. Furthermore, time‐dependent density functional theory (TD‐DFT) calculations were used to obtain insights into the luminescent mechanism.
TXS 0128+554: A young gamma‐ray emitting active galactic nucleus with episodic jet activity
Authors: Lister Matthew L. , Homan Dan C. , Kovalev Yuri Y. , Mandal Soham , Pushkarev Alexander B. , Siemiginowska Aneta 
Published: November 2021

AbstractWe carried out a Chandra X‐ray and multi‐frequency very long baseline array (VLBA) study of TXS 0128+554, which is associated with the Fermi γ‐ray source 4FGL J0131.2+5547. The active galactic nuclei (AGN) is unresolved in a 19.3 ks Chandra X‐ray image, and its X‐ray spectrum is well fit by a simple absorbed power law model, with no distinguishable spectral features. Its relatively soft X‐ray spectrum compared to other compact symmetric object (CSOs) may be indicative of a thermal emission component, for which we were able to obtain an upper‐temperature limit of kT <0.08 keV. The compact radio morphology and advanced speed of indicating a kinematic age of 82 ±17 years, placing TXS 0128+554 among the youngest members of the CSO class. The lack of compact, inverted spectrum hotspots, and an emission gap between the bright inner jet and outer radio lobe structure indicate that the jets have undergone episodic activity, and were re‐launched a decade ago. The predicted γ‐ray emission from the lobes, based on an inverse Compton‐emitting cocoon model, is three orders of magnitude below the observed Fermi‐LAT flux. A comparison to other Fermi‐detected and non‐Fermi detected CSOs with redshift indicates that the γ‐ray emission likely originates in the inner jet/core region, and that nearby, recently launched AGN jets are primary candidates for detection by Fermi.
Energy levels of the singly ionized titanium: Ti II ion
Authors: Alkallas Fatemah H. , Abu El Maati Lamia , Ben Nessib Nabil , Dimitrijević Milan S. 
Published: November 2021

AbstractIn this work, energy levels, oscillator strengths, and transition probabilities for the Ti II ion are calculated by the Hartree–Fock pseudo‐Relativistic method using the Cowan (CW) atomic structure code and by the Thomas‐Fermi‐Dirac‐Amaldi method using the AUTOSTRUCTURE (AS) atomic structure code. We used the terms and levels generated by the 12 configurations: 3d2 ns (n = 4–6), 3d2 np (n = 4,5), 3d2 nd (n = 4,5), 3d2 4f, 3d 4s np (n = 4,5), 3d 4s2, 3d3. We improved our ab initio calculated data by using the semi‐empirical methods in the CW and AS atomic structure codes. We also compared them with other theoretical and experimental results and obtained new data for this ion.
Accretion properties of low‐luminosity active galactic nuclei
Authors: Ramakrishnan Venkatessh , Chan Chi‐Kwan , Nagar Neil 
Published: November 2021

AbstractWe aim to leverage the transformational science enabled by the Event Horizon Telescope (EHT) to study the physics of, and near, the black holes in a sample of galaxies covering a large parameter space in supermassive black hole mass, accretion rate, and jet power. To this end, we work on a sample of nearby galaxies whose directly measured black hole masses and distances imply that 40 micro‐arcsec EHT observations will resolve the central engine at <100 Schwarzschild radius resolution. To complement the near‐future EHT observations, we attempt to constrain the accretion properties of nearby active galactic nuclei by modeling the broadband spectral energy distribution using a general relativistic Monte Carlo radiative transfer code. These results will provide apriori information that is vital for an accurate ray‐tracing of EHT millimeter maps of accretion flows in the future.
Ethics Training Is Essential for Environmental Laboratories
Authors: Adams Hunter , Wangsness Kathryn , Johnson Mary , Olund Shane , Loudon Jennifer , Hertz Charles D. , Morin Erin 
Published: November 2021

Key TakeawaysEthics is a guiding moral philosophy for decision‐making and is part of a sound quality assurance/quality control program; likewise, data integrity must be rooted in sound principles.Analysts at water, wastewater, and public health laboratories owe it to their profession and the public to always maintain data integrity, otherwise risking potentially serious consequences.Steps can be taken to better ensure ethical laboratory practices, such as ethics training, data review, policies, codes of ethics, and internal audits.
Adaptive learning: Helpful to the flipped classroom in the online environment of COVID?
Authors: Clark Renee M. , Kaw Autar K. , Braga Gomes Rafael 
Published: November 2021

AbstractFlipped instruction in an undergraduate numerical methods course in the online, remote environment during the COVID‐19 pandemic was conducted with and without the use of adaptive‐learning lessons for pre‐class preparation. This comparison was made to explore potential differences with and without adaptive software relative to exam and concept inventory performance and student perceptions of the classroom environment, learning and motivation, and benefits and drawbacks. Student perceptions were gathered via the College and University Classroom Environment Inventory (CUCEI) and a survey designed to capture feedback specific to flipped instruction. The analysis was made possible by a current NSF grant to study adaptive learning in the flipped classroom at three universities and extensive prior research with the flipped classroom and adaptive learning by the authors. Results gathered in the online flipped classroom with adaptive learning suggested positive changes in the following: classroom environmental perceptions, preference for flipped instruction, perceived responsibility imposed, motivation for independent learning, and perceived learning. Furthermore, based on an open‐ended question, there was a significant decrease in the proportion of students who experienced load, burden, or stressors in the online flipped classroom when adaptive learning was available versus not. Multiple‐choice exam and concept‐inventory results were slightly higher with adaptive lessons (although not significantly so), with the most promising results occurring for Pell grant recipients. The emerging medical education literature has suggested that adaptive learning and flipped instruction will be key to post‐pandemic education. The present article begins advocacy for adaptive learning with flipped instruction in engineering education.
Discovery of a novel potentially transforming somatic mutation in CSF2RB gene in breast cancer
Authors: Rashid Mamoon , Ali Rizwan , Almuzzaini Bader , Song Hao , AlHallaj Alshaimaa , Abdulkarim Al Abdulrahman , Mohamed Baz Omar , Al Zahrani Hajar , Mustafa Sabeena Muhammed , Alharbi Wardah , Hussein Mohamed , Boudjelal Mohamed 
Published: November 2021

AbstractThe colony stimulating factor 2 receptor subunit beta (CSF2RB) is the common signaling subunit of the cytokine receptors for IL‐3, IL‐5, and GM‐CSF. Several studies have shown that spontaneous and random mutants of CSF2RB can lead to ligand independence in vitro. To date, no report(s) have been shown for the presence of potentially transforming and oncogenic CSF2RB mutation(s) clinically in cancer patients until the first reported case of a leukemia patient in 2016 harboring a germline‐activating mutation (R461C). We combined exome sequencing, pathway analyses, and functional assays to identify novel somatic mutations in KAIMRC1 cells and breast tumor specimen. The patient’s peripheral blood mononuclear cell (PBMC) exome served as a germline control in the identification of somatic mutations. Here, we report the discovery of a novel potentially transforming and oncogenic somatic mutation (S230I) in the CSF2RB gene of a breast cancer patient and the cell line, KAIMRC1 established from her breast tumor tissue. KAIMRC1 cells are immortalized and shown to survive and proliferate in ligand starvation condition. Immunoblot analysis showed that mutant CSF2RB signals through JAK2/STAT and PI3K/mTOR pathways in ligand starvation conditions. Screening a small molecule kinase inhibitor library revealed potent JAK2 inhibitors against KAIMRC1 cells. We, for the first time, identified a somatic, potentially transforming, and oncogenic CSF2RB mutation (S230I) in breast cancer patients that seem to be an actionable mutation leading to the development of new therapeutics for breast cancer.
Identifying a molecular profile to predict the risk of recurrence in high‐intermediate risk endometrial cancer
Authors: Arend Rebecca C. , Scalise Carly B. , Dholakia Jhalak , Kamal Maahum Z. , Thigpen Haley B. , Crossman David , Huh Warner K. , Leath Charles A. 
Published: November 2021

AbstractBackgroundPatients with high‐intermediate risk endometrial cancer (H‐IR EMCA) have an elevated risk of recurrence compared to low‐risk counterparts. Many H‐IR EMCA patients are treated with radiation or chemotherapy, but their overall survival is not significantly impacted by treatment. The objective of this study was to compare molecular profiles of H‐IR EMCA patients with disease recurrence to those without to identify characteristics that could better predict patient outcomes.MethodsTissue was acquired from H‐IR EMCA patients with disease recurrence (n=15) and without disease recurrence (n=15) who had not received adjuvant therapy and performed DNA and RNA analyses.ResultsIn recurrent population, 5 patients had matchingrecurrent and initial tumor tissues. Of note, 5/7 (71%) African Americanpatients had disease recurrence compared to 10/23 (43%) White patients. Inaddition, several new mutations were found in individual patient’s recurrentcompared to initial tumors.ConclusionsCurrently the treatment ofendometrial cancer is rapidly changing with molecular profiling becoming partof the standard of care. Additionally, it and is being incorporated intoclinical trials in this group of patients. The specific gene mutations and RNAexpression signatures that were observed in our small cohort need to bevalidated in larger cohorts to determine their impact.
Mechanistic Insights into the Selective Dual BET and PLK1 Inhibitory Activity of a Novel Benzamide Compound in Castration‐Resistant Prostrate Cancer
Authors: Akawa Oluwole B. , Subair Temitayo I. , Omolabi Kehinde F. , Okunlola Felix O. , Soliman Mahmoud E. S. 
Published: November 2021

AbstractThough multifactorial, BET and PLK1 proteins have been found to be key players in the oncogenic process leading to castration‐resistant prostate cancer through regulation of AR and MYC‐mediated transcription. Hence, dual inhibition of these proteins appears to be an auspicious approach for CRPC therapy. WNY0824 has been reported to exhibit nanomolar range inhibition as well as significant anti‐proliferative activity on AR‐positive CRPC cells in vitro. However, structural, and mechanistic events associated with its dual inhibitory and anti‐proliferative mechanisms remain unclear. Utilizing integrative computer‐assisted atomistic techniques, analyses revealed that the dual‐inhibitory activity of WNY0824 against BRD4 and PLK1 proteins is mediated by conserved residues present in the binding cavities of both proteins which are shown to elicit various strong intermolecular interactions and thus favour binding affinity. Also, binding orientation of the ligand at the protein binding cavities allowed for important hydrophobic interactions which resulted in high binding free energy of −42.50 kcal/mol and −51.64 kcal/mol towards BRD4 and PLK1, respectively. While van der Waals interactions are very important to ligand binding in BRD4‐WNY complex, electrostatic interactions are pertinent to PLK1‐WNY complex. Intriguingly, WNY0824 triggered conformational alterations in both proteins through increased structural instability, decreased structural compactness and mitigation in exposure of residues to solvent surface area. Consequently, critical interactions peculiar to the oncogenic activities of BRD4 and PLK1 were inhibited, a phenomenon that results in an antagonism of CRPC progression. The mechanistic insights presented in this report would further assist in the structure‐based design of improved inhibitors useful in CRPC therapy.
Polyether Cyclization Cascade Alterations in Response to Monensin Polyketide Synthase Mutations
Authors: Heinrich Sascha , Grote Marius , Sievers Sonja , Kushnir Susanna , Schulz Frank 
Published: November 2021

AbstractThe targeted manipulation of polyketide synthases has in recent years led to numerous new‐to‐nature polyketides. For type I polyketide synthases the response of post‐polyketide synthases (PKS) processing enzymes onto the most frequently polyketide backbone manipulations is so far insufficiently studied. In particular, complex processes such as the polyether cyclisation in the biosynthesis of ionophores such as monensin pose interesting objects of research. We present here a study of the substrate promiscuity of the polyether cyclisation cascade enzymes in monensin biosynthesis in the conversion of redox derivatives of the nascent polyketide chain. LC‐HRMS/MS2‐based studies revealed a remarkable flexibility of the post‐PKS enzymes. They acted on derivatized polyketide backbones based on the three possible polyketide redox states within two different modules and gave rise to an altered polyether structure. One of these monensin derivatives was isolated and characterized by 2D‐NMR spectroscopy, crystallography, and bioactivity studies.
Iridium(III) Complexes with [−2, −1, 0] Charged Ligand Realized Deep‐Red/Near‐Infrared Phosphorescent Emission
Authors: Zhang Youming , Kao Hao‐Che , Shi Chao , Wu Chengjun , Zhu Minrong , Li Kai , Wu Chung‐Chih , Yang Chuluo 
Published: November 2021

AbstractA series of [−2, −1, 0] charged‐ligand based iridium(III) complexes of [Ir(bph)(bpy)(acac)] (1), [Ir(bph)(2MeO‐bpy)(acac)] (2), [Ir(bph)(2CF3‐bpy)(acac)] (3), [Ir(bph)(bpy)(2tBu‐acac)] (4) and [Ir(bph)(bpy)(CF3‐acac)] (5), which using biphenyl as dianionic ligand [−2], acetylacetone (or its derivatives) as monoanionic ligand [−1], and 2,2′‐bipyridine (or its derivatives) as neutral ligand [0] were designed and synthesized. The chemical structures were well characterized. All of the ligands have simple chemical structures, thus further making the complexes have excellent thermal stability and are easy to sublimate and purify. Phosphorescent characteristics with short emission lifetime were demonstrated for these emitters. Notably, all of the complexes exhibit remarkable deep red/near infrared emission, which is quite different from the reported [−1, −1, −1] charged‐ligand based iridium(III) complexes. The photophysical properties of these complexes are regularly improved by introducing electron‐donating or ‐withdrawing groups into [−1] or [0] charged‐ligand. The related organic light‐emitting diodes exhibited deep red/near infrared emission with acceptable external quantum efficiency and low turn‐on voltage (<2.6 V). This work provides a new idea for the construction of new type phosphorescent iridium(III) emitters with different valence states of [−2, −1, 0] charged ligands, thus offering new opportunities and challenges for their optoelectronic applications.
Synthesis Methods of Graphdiyne and Graphdiyne Based Materials
Authors: Sun Quanhu , He Jianjiang , Gao Lei , Lu Tiantian , Ma Xiaodi , Huang Changshui 
Published: November 2021

Comprehensive SummaryGraphdiyne (GDY), as a new carbon material with two‐dimensional structure composed by sp2 and sp carbon atoms, has exhibited excellent properties in various fields due to its conjugated pore structure, high specific surface area and stable structure. Various properties can also be tuned through the adjustability of the electronic structure by chemical methods. This article systematically discusses the preparation methods and strategies of GDY and GDY based materials. These preparation methods provide the way for us to obtain various GDY materials targeting specific research and application.
Stimuli‐Responsive DNA Origami Nanodevices and Their Biological Applications
Authors: Pitikultham Piyawat , Wang Zhaoran , Wang Yiming , Shang Yingxu , Jiang Qiao , Ding Baoquan 
Published: November 2021

AbstractDNA origami nanotechnology has provided predictable static nanoarchitectures and dynamic nanodevices with rationally designed geometries, precise spatial addressability, and marked biocompatibility. Multiple functional elements, such as peptides, aptamers, nanoparticles, fluorescence probes, and proteins, etc. can be easily integrated into DNA origami templates with nanoscale precision, leading to a variety of promising applications. Triggered by chemical/physical stimuli, dynamic DNA origami nanodevices can switch between defined conformations or translocate autonomously, providing powerful tools for intelligent biosensing and drug delivery. In this minireview, we summarize the recent progress of dynamic DNA origami nanodevices with desired reconfigurability and feasibility to perform multiple biological tasks. We introduce varieties of DNA nanodevices that can be controlled by different molecular triggers and external stimuli. Subsequently, we highlight the recent advances in employing DNA nanodevices as biosensors and drug delivery vehicles. At last, future possibilities and perspectives are also discussed.
Fusion of handcrafted and deep convolutional neural network features for effective identification of diabetic foot ulcer
Authors: Das Sujit Kumar , Roy Pinki , Mishra Arnab Kumar 
Published: November 2021

SummaryAmong all diabetic‐related complications, the diabetic foot ulcer (DFU) is severe, demanding serious attention, and timely treatment. The purpose of the present study was to conduct features fusion of machine learning (ML) based handcrafted low‐level and convolutional neural networks (CNNs) based high‐level features for improving automatic diagnosis of DFU. A standard image dataset containing 1038 abnormal (DFU) and 641 normal color skin patches has been used for experimental evaluation. Handcrafted features are extracted to uncover the edge, color, shape, and texture information from the images. Also, a new CNN architecture has been proposed based on deeper residual blocks for extracting high‐level features. Features fusion with several ML classifiers like logistic regression classifier, support vector machine, gradient boosting, and artificial neural network have shown improved DFU identification results compared to the individual feature categories. Thereby, LRC outperformed the state‐of‐the‐art results for all evaluation metrics by achieving 95.23% sensitivity, 95.37% F1‐score, and 96.50% area under the curve (AUC) value. Such impressive experimental observations suggest that the proposed approach is expected to provide efficient decision support to medical practitioners, thereby improving patient care.
The mediating role of personalized psychological flexibility in the association between distress intolerance and psychological distress: A national survey during the fourth waves of COVID‐19 pandemic in Iran
Authors: Akbari Mehdi , Seydavi Mohammad , Zamani Elahe 
Published: November 2021

AbstractThe global COVID‐19 outbreak has put the human race's distress tolerance abilities to the test. And, the distress experienced getting worse with each pandemic wave; however, the more flexible the person, the greater the chance of surviving. Thus, the current study aimed to examine the mediating role of personalized psychological flexibility (PPF) in the link between distress intolerance to psychological distress during the fourth wave of the pandemic in Iran. A total of 576 individuals (Meanage 34.80, ±10.9, females 55.6%) took part in the online survey. In this national sample, PPF partially played a role in mediating the association mentioned above. Interestingly, this mediation was independent of demographic factors (age, gender, marital status, and educational level) and fear of COVID‐19, mindfulness, and satisfaction with life. So, despite the mentioned variables, accepting and using unpleasant emotions as fuel to achieve valued goals rather than avoiding them would mitigate the psychological distress during the pandemic. Consequently, public health services can aim to provide psychological flexibility enhancing interventions to decay COVID‐19‐related mental distress.
LiFePO4 Battery Material for the Production of Lithium from Brines: Effect of Brine Composition and Benefits of Dilution
Authors: Pérez‐Rodríguez Sara , Fitch Samuel D. S. , Bartlett Philip N. , Garcia‐Araez Nuria 
Published: November 2021

AbstractLithium battery materials can be advantageously used for the selective sequestration of lithium ions from natural resources, which contain other cations in high excess. However, for practical applications, this new approach for lithium production requires the battery host materials to be stable over many cycles while retaining the high lithium selectivity. Here, a nearly symmetrical cell design was employed to show that LiFePO4 shows good capacity retention with cycling in artificial lithium brines representative of brines from Chile, Bolivia and Argentina. A quantitative correlation was identified between brine viscosity and capacity degradation, and for the first time it was demonstrated that the dilution of viscous brines with water significantly enhanced capacity retention and rate capability. The electrochemical and X‐ray diffraction characterisation of the cycled electrodes also showed that the high lithium selectivity was preserved with cycling. Raman spectra of the cycled electrodes showed no signs of degradation of the carbon coating of LiFePO4, while scanning electron microscopy images showed signs of particle cracking, thus pointing towards interfacial reactions as the cause of capacity degradation.
Zero‐voltage‐switching angle of inductive power transfer system supplied by parallel multi‐inverter
Authors: Bo Qiang , Wang Lifang , Zhang Yuwang 
Published: November 2021

AbstractTo reduce the switching losses in high‐power inductive power transfer (IPT) system, this paper focuses on the zero‐voltage‐switching (ZVS) control strategy for a parallel multi‐inverter IPT system. First, the mathematical models of the parallel multi‐inverter IPT system are studied. Then, the compensation network parameters of the parallel multi‐inverter are designed, and the ZVS angles of #1 and #2 inverters are derived. Finally, a 1.2‐kW IPT system with parallel two‐inverter was built for experimental verification. The experimental results show that the ZVS angles of #1 and #2 inverters are equal whether at different Udc or different Po. This conclusion can provide a reference for the ZVS of the IPT system supplied by parallel multi‐inverter. To reduce the switching losses in high‐power IPT system, this paper focuses on the ZVS control strategy for a parallel multi‐inverter IPT system. A 1.2‐kW IPT system with parallel two‐inverter was built for experimental verification. The experimental results show that the ZVS angles of #1 and #2 inverters are equal whether at different Udc or different Po.