bluuebunny/crossref_metadata_2025_split huggingface dataset:
Polyolefin microstructural deconvolution methods: The good, the bad, and the ugly
Authors: Soares João B. P. 
Published: February 2023

AbstractThe deconvolution of the molecular weight distribution (MWD) of polyolefins into Schultz–Flory most probable distributions has become the standard method to identify the number of site types on multiple‐site‐type olefin polymerization catalysts such as Ziegler–Natta, Phillips, and some supported metallocenes. This method has been used to quantify the effect of polymerization conditions and catalyst formulations on polyolefin MWD and olefin polymerization kinetics. Related methods have also been developed to deconvolute other polyolefin microstructure features, such as the chemical composition and comonomer sequence length distributions. In this paper, I explain the premises behind these deconvolution models and review the publications in this area, highlighting the advantages, disadvantages, and misuses of these methods. I also propose a revised formulation on how to model the MWD of polyolefins made with multiple‐site‐type catalysts using ratio distributions for propagation and chain transfer frequencies. The main objective of this overview article is to highlight the strengths, but also show the pitfalls, of polyolefin microstructure deconvolution methods.
Overall survival associated with CDK4/6 inhibitors in patients with HR+/HER2– metastatic breast cancer in the United States: A SEER‐Medicare population‐based study
Authors: Goyal Ravi K. , Chen Hua , Abughosh Susan M. , Holmes Holly M. , Candrilli Sean D. , Johnson Michael L. 
Published: February 2023

AbstractBackgroundEvidence on overall survival (OS) with cyclin‐dependent kinase 4 and 6 (CDK4/6) inhibitors is generally limited to data from clinical trials or a few observational studies with limited generalizability to Medicare population. The aim of this study was to determine OS benefits associated with CDK4/6 inhibitors in older Medicare patients with hormone receptor (HR)–positive and human epidermal growth factor receptor‐2 overexpressing (HER2–) metastatic breast cancer (MBC).MethodsIn a retrospective cohort design, female patients aged ≥65 years with diagnosis of HR+/HER2– MBC from 2015 to 2017 who initiated first‐line systemic therapy within 12 months of MBC diagnosis were selected from the Survey Epidemiology and End Results‐Medicare database. The effect of treatment type (endocrine therapy [ET]+CDK4/6 inhibitor vs. ET alone) on OS was analyzed using Kaplan–Meier methods and multivariable Cox regression models. Adjusted hazard ratio (aHR) and 95% CIs were estimated.ResultsA total of 630 eligible patients were identified (169 patients treated with ET+CDK4/6 inhibitor and 461 patients treated with ET alone). In the Kaplan–Meier analysis, OS rate at 3 years after first‐line treatment initiation was 73.0% for ET+CDK4/6 inhibitor versus 49.1% for ET alone (log‐rank p < .0001). In Cox regression analysis, first‐line ET+CDK4/6 inhibitor therapy was associated with 41% lower rate of mortality versus ET alone (aHR, 0.590; 95% CI, 0.423–0.823).ConclusionsThe findings of this real‐world study demonstrate significant OS benefit associated with ET+CDK4/6 inhibitor therapy over ET alone in an older Medicare population of patients with HR+/HER2– MBC, largely consistent with the evidence from clinical trials.
Insights into Nitrogen‐doped Carbon for Oxygen Reduction: The Role of Graphitic and Pyridinic Nitrogen Species
Authors: Wang Dongliang , Hu Jingping , Wei Junjie , Liu Xianli , Hou Huijie 
Published: February 2023

AbstractNitrogen‐doped carbons (N/Cs) manifest good catalytic performance for oxygen reduction reaction (ORR) for fuel cell systems. However, to date, controversies remain on the role of active sites in N/Cs. In the present study, ORR test was conducted on three N/Cs in O2‐saturated 0.1 M KOH aqueous solution, where apparent linear correlation between graphitic N contents and ORR activity was observed. Theoretical calculations demonstrated that graphitic N doping is energetically more favorable than that of pyridinic N doping for ORR and the pyridinic N leads to more preferential with 2 e– ORR pathway. These results reveal that graphitic N plays a key role in N/Cs mediated ORR activity. This work lays a solid foundation on identifying the active sites in heteroatom‐doped carbons and can be exploited for rational design and engineering of effective carbon‐based ORR catalysts.
Theoretical Study on Zigzag Boron Nitride Nanowires
Authors: Li Feng‐Yin , Zhang Jia‐Qi , Zhang Hong‐Xing , Wang Jian , Jia Ran 
Published: February 2023

AbstractIn this work, two kinds of BN‐nanowires (BNnws): a‐BNnw and d‐BNnw, respectively composed of azo (N−N) and diboron (B−B) bonds, are proposed with the aid of the first‐principles simulations. Their structural stabilities are carefully verified from the energetics, lattice dynamics, and thermodynamic perspectives. Similar to the other common boron nitride polymorph, the a‐BNnw and d‐BNnw are semiconductors with relatively wide band gaps of 3.256 and 4.631 eV at the HSE06 level, respectively. The corresponding projected DOS patterns point out that their band edges are composed of different atomic species, which can help with the separation of their excitons. The band gaps can be manipulated monotonically by axial strains within the elastic ranges. The major charge carriers are electron holes. Significantly, a‐BNnw possesses very high carrier mobilities around 0.44×104 cm2 V−1 s−1.
CO2 Reduction Mechanism on the Cu2O(110) Surface: A First‐Principles Study
Authors: Chen Haihang , Fan Ting , Ji Yongfei 
Published: February 2023

AbstractCu2O is an attractive catalyst for the selective reduction of CO2 to methanol. However, the mechanism of the reaction and the role of the Cu species in different oxidation states are not well understood yet. In this work, by first‐principles calculations, we investigate the mechanism of the reaction on the Cu2O(110) surface, which is the most selective for methanol, in different degrees of reduction: ideal surface, slightly reduced surface (SRS), and partially reduced surface (PRS). The most favorable reaction pathways on the three surfaces were identified. We found that Cu(I) on the ideal surface is not capable of chemisorbing CO2, but surface oxygen serves as the active site which selectively converts CO2 to CH3OH with a limiting potential of −0.77 V. The Cu(0) on the SRS and PRS promotes the adsorption and reduction of CO2, while the removal of the residue O* becomes potential/rate limiting with a more negative limiting potential than the ideal surface. The SRS is selective to methanol while the PRS becomes selective to methane. The result suggests that the key to high methanol selectivity is to avoid the reduction of Cu(I), which provides a new strategy for the design of more efficient catalysts for selective CO2 reduction to methanol.
Plastome evolution and phylogeny of the tribe Ruteae (Rutaceae)
Authors: Liu Qiaoyun , Gao Yongwei , Dong Wenpan , Zhao Liangcheng 
Published: February 2023

AbstractRutaceae is a large family, and the genus‐level classification in the subfamilies or tribes of this family is not unified based on different taxonomic treatments. Until now, phylogenetic relationships of some genera in traditional tribe Ruteae have not been clearly resolved. In this study, seven new complete plastomes of this tribe were sequenced, and a comparative analysis was performed to investigate their plastome characteristics and evolution. In addition, we inferred the phylogenetic relationships of Ruteae based on complete plastome and nuclear ITS data. All plastomes exhibited a typical quadripartite structure and were relatively conserved in their structure and gene arrangement. Their genome sizes ranged from 154,656 bp to 160,677 bp, and the size variation was found to be associated with differences in IR expansion and gene loss. A total of 112 to 114 genes were identified in the genomes, including 78 to 79 protein‐coding genes, 30 tRNA genes, 4 rRNA genes, and 2 pseudogenes. Sequence divergence analysis indicated that non‐coding regions exhibited a higher percentage of variable characters, and nine non‐coding and six coding regions were identified as divergent hotspots. Phylogenetic results based on different datasets showed that this tribe was divided into three reciprocally exclusive groups. The phylogenetic analyses between plastome and nuclear ITS data were partly incongruent with each other. This study provides new insights into plastome evolution of Ruteae as well as Rutaceae. The availability of these plastomes provides useful genomic resources for molecular DNA barcodes and phylogenetically informative markers and deepens our understanding of the phylogeny in Ruteae.
Effect of platinum buffer layer on the fabrication process of flexible ferroelectric epitaxial thin films
Authors: Mizuyama Tomofumi , Nishikawa Hiroaki 
Published: February 2023

AbstractEpitaxial thin films of a ferroelectric perovskite‐type oxide grown on single‐crystalline SrTiO3 (100) were transferred onto a flexible printed circuit (FPC). In the case that the thin films were directly adhered onto FPC using a copper foil double‐coated conductive adhesive tape (Cu double‐sided tape), serious cracking and exfoliation occurred during the transfer process. To avoid these damages, we have tried to insert a metal buffer layer with excellent ductility between the ferroelectric oxide thin film and the Cu double‐sided tape. The platinum buffer layer was found to be appropriate to establish a crack‐ and exfoliation‐free transfer process.
Static and Dynamic Magnetic Properties of a Co(II)‐Complex with N2O2Donor Set – A Theoretical and Experimental Study
Authors: Kumar Sunil , Arumugam Selvakumar , Schwarz Björn , Ehrenberg Helmut , Mondal Kartik Chandra 
Published: February 2023

AbstractA representative Co(II) based single ion magnet (SIM) with N2O2donor set and distorted pseudo‐tetrahedral geometry has been synthesized and characterized to study the atomic and electronic structure. DC magnetometry results have been evaluated by means of a phenomenological Hamiltonian approach regarding zero field splitting (ZFS) parameters and compared with results from ab‐initio multi‐reference CASSCF (complete active space self‐consistent field) calculations and qualitative ligand field theory (AILFT). Profound investigation of spin‐lattice relaxation with the variation of temperature (from 1.8 to about 8 K) and magnetic field (at 14 different fields from zero up to 1 T) have been performed based on AC magnetometry. Under an applied dc magnetic field, spin‐lattice relaxation occurs via a direct process withT2temperature dependence due to limited heat transfer at very low temperature and above 5 K relaxation by an Orbach process with an energy barrier of≈80 K dominates.
Co(Salox)‐Catalyzed Enantioselective Reduction of α,β‐Unsaturated Esters
Authors: Pugliese Giacomo , Vaghi Francesco , Lonardi Giovanni , Licini Giulia , Orlandi Manuel 
Published: February 2023

AbstractCo‐Salox complexes are suitable catalysts for the reduction of prochiral α,β‐unsaturated esters. These ligands can be prepared in a single step from available and inexpensive materials, thus representing an easily accessible alternative to previously reported Co‐catalysts. NaBH4 is employed as reducing agent in the presence of EtOH as proton source, leading to the stereoselective formation of chiral esters, amides, and nitriles in up to 99 % yield and 96.5 : 3.5 er. The concentration of the reductant counter cation (Na+) and the solvent polarity have been shown to correlate with reactivity and enantioselectivity, suggesting that a relatively complex mechanistic manifold is in place.
Photo‐Driven Direct C−H Arylation of Quinoxalin‐2(1H)‐Ones with Aryltriazenes under Catalyst‐Free and Ambient Conditions
Authors: Wang Bin , Feng Yun , Zhang Yuepan , Wang Shoucai , Zhou Xinlei , Chen Ziren , Xia Yu , Jin Weiwei , Iqbal Azhar , Liu Chenjiang , Zhang Yonghong 
Published: February 2023

AbstractA photo‐induced direct arylation of quinoxalin‐2(1H)‐ones with aryltriazenes under catalyst‐free and ambient conditions was developed. The synthetic importance of this methodology was showcased by the simple operation, good functional group tolerance, and gram‐scale synthesis.
Metal‐Free, Photoredox‐Catalyzed Synthesis of Quinazolin‐4(3H)‐ones and Benzo[4,5]imidazo[1,2‐c]quinazolines Using Trialkylamines as Alkyl Synthon
Authors: Arumugam Ajithkumar , Palani Pushbaraj , Anandan Mageshwari , Nutalapati Venkatramaiah , Senadi Gopal Chandru 
Published: February 2023

AbstractHighly functionalized quinazolin‐4(3H)‐ones were synthesized from reactions of N‐aryl‐2‐aminobenzamides with trialkylamines under photocatalytic conditions by using eosin Y (EY) as a catalyst. The reaction proceeds under mild conditions in aqueous acetonitrile and has a broad substrate scope. Mechanistic studies disclosed the electron‐donor nature of the intermediate 2,3‐dihydroquinazolin‐4(1H)‐one (3’) in the photocatalytic cycle to afford the 2,3‐disubstituted‐quinazolin‐4(3H)‐ones (3). This methodology has been extended to synthesize benzo [4,5] imidazole[1,2‐c] quinazolines and 3 aa on a large scale. Furthermore, the synthesis of potent central nervous system depressant (CNS) drug molecules such as methaqualone (3 la) and mecloqualone (3 pa) was also achieved successfully.
Nimble adaptation: Tailoring monitoring, evaluation, and learning methods to provide actionable data in complex environments
Authors: Serpe Lauren , Ingram Mason , Byom Kate 
Published: February 2023

AbstractThis chapter examines good practices in implementing effective Monitoring, Evaluation, and Learning (MEL) systems within complex international development Democracy, Human Rights, and Governance (DRG) programs, which are characterized by challenges of non‐linearity, limited evidence of theories of change, and contextual and politically contingent nature of outcomes. The chapter presents three cases of MEL systems in complex projects implemented by Pact across distinct and diverse operating contexts – Zimbabwe, Cambodia, and Somalia – to illustrate those projects’ MEL approaches that enabled continuous adaptation. The authors analyze the cases to respond to two questions: (1) What are the key elements of effective adaptive management‐focused MEL systems in complex environments? (2) What is practical guidance for designing and enabling complexity‐responsive and effective adaptive management‐focused MEL systems? The case studies illustrate three key elements: (1) Information gathering that closely links context, research, and performance data; (2) Systems for reflection that offer scheduled learning moments of varying frequency and intensity, as well as multiple feedback mechanisms; and (3) Enabling structures that promote adaptive mindsets and attitudes within project teams.
Meta‐learning how to forecast time series
Authors: Talagala Thiyanga S. , Hyndman Rob J. , Athanasopoulos George 
Published: February 2023

AbstractFeatures of time series are useful in identifying suitable models for forecasting. We present a general framework, labelled Feature‐based FORecast Model Selection (FFORMS), which selects forecast models based on features calculated from each time series. The FFORMS framework builds a mapping that relates the features of a time series to the “best” forecast model using a classification algorithm such as a random forest. The framework is evaluated using time series from the M‐forecasting competitions and is shown to yield forecasts that are almost as accurate as state‐of‐the‐art methods but are much faster to compute. We use model‐agnostic machine learning interpretability methods to explore the results and to study what types of time series are best suited to each forecasting model.
Predicting the accuracy of nanofluid heat transfer coefficient's computational fluid dynamics simulations using neural networks
Authors: Onyiriuka Ekene Jude 
Published: February 2023

AbstractThis research presents a neural network algorithm to identify the best modeling and simulation methods and assumptions for the most widespread nanofluid combinations. The neural network algorithm is trained using data from earlier nanofluid experiments. A multilayer perceptron with one hidden layer was employed in the investigation. The neural network algorithm and data set were created using the Python Keras module to forecast the average percentage error in the heat transfer coefficient of nanofluid models. Integer encoding was used to encode category variables. A total of 200 trials of different neural networks were taken into consideration. The worst‐case error bound for the chosen architecture was then calculated after 100 runs. Among the eight models examined were the single‐phase, discrete‐phase, Eulerian, mixture, the mixed model of discrete and mixture phases, fluid volume, dispersion, and Buongiorno's model. We discover that a broad range of nanofluid configurations is accurately covered by the dispersion, Buongiorno, and discrete‐phase models. They were accurate for particle sizes (10–100 nm), Reynolds numbers (100–15,000), and volume fractions (2%–3.5%). The accuracy of the algorithm was evaluated using the root mean square error (RMSE), mean absolute error (MAE), and R2 performance metrics. The algorithm's R2 value was 0.80, the MAE was 0.77, and the RMSE was 2.6.
Exosomes: Mediators in microenvironment of colorectal cancer
Authors: Yao Jiali , Chen Yingrui , Lin Zhijie 
Published: February 2023

AbstractTumor microenvironment, the soil where tumor thrives, plays a critical role in the development and progression of colorectal cancer (CRC). Various cell signaling molecules in the environment promote tumor angiogenesis, immune tolerance and facilitate immune escape. Exosomes, as messengers between tumor and host cells, are considered key mediators involved in the tumor‐accelerating environment. However, the exosome‐mediated communication networks in the CRC microenvironment are still largely unclear. In this review, we summarized the relationship between TME and CRC based on recent literature. Then, we revealed the unique impacts and signal molecules of exosomes on account of their regulatory role in the flora, hypoxia, inflammatory and immunological microenvironment of CRC. Finally, we summarized the therapeutically effective of exosomes in CRC microenvironment and discussed their current status and prospects, aiming to provide new molecular targets and a theoretical basis for the CRC treatment.
An individualized approach to teaching adults with autism to successfully navigate job interviews via remote instruction
Authors: Kahng SungWoo , Butler Courtney , Kronfli Faris R. , Zaki‐Scarpa Christeen , Boragi Brianna , Scott Joseph 
Published: February 2023

AbstractAdults with autism spectrum disorder (ASD) experience challenges securing employment, which may partially explain overall underemployment or unemployment in this population. One of the first steps to obtaining employment is participating in a job interview. However, social communication deficits may interfere with an individual with ASD's participation in a job interview. The current study evaluated the use of behavioral skills training delivered via remote instruction to teach interview skills to seven adults with ASD. Results showed overall improvement during interviews as well as posttraining tests with a career development expert. These data suggest that an individualized approach to teaching may be an effective strategy to help adults with ASD successfully navigate job interviews.
The influences of PEG‐functionalized graphdiyne on cell growth and osteogenic differentiation of bone marrow mesenchymal stem cells
Authors: Li Yiming , Huang Ziqing , Huang Xiaoqiong , Xu Ruogu , He Yi , Deng Feilong , Chen Guanhui 
Published: February 2023

AbstractGuided bone regeneration (GBR) is a frequently used technique for patients with insufficient alveolar bone. The discovery of bone substitutes that can enhance osteogenesis is critical for GBR. Graphdiyne (GDY), a newly discovered carbon‐based nanomaterial, has been recognized as the most stable allotrope of acetylene carbon and is anticipated to be able to promote osteogenesis. Whereas it still remains unknown whether it could enhance osteogenic differentiation of bone marrow mesenchymal stem cells (BMSCs). In this study, GDY was modified with polyethylene glycol (PEG) and the influences of GDY‐PEG at different concentrations on BMSCs cell growth and osteogenic differentiation were researched for the first time. In this study, we found that GDY‐PEG at low concentration possessed premium bio‐compatibility and revealed evident facilitation of BMSCs osteogenic differentiation. The cell growth and osteogenic differentiation of BMSCs treated with GDY‐PEG were dose‐dependent. GDY‐PEG at 1 μg/mL demonstrated the optimal promoting effects of BMSCs osteogenic differentiation. Moreover, the regulating effect of BMSCs osteogenic differentiation by GDY‐PEG might be associated with the Wnt/β‐catenin signaling pathway. In all, the present study indicated a novel application of GDY in promoting bone tissue regeneration, providing a novel biomaterial for bone augmentation in clinics.
Response effort and resurgence
Authors: Walter Kimberly M. , Dickson Chata A. 
Published: February 2023

AbstractThis study provides an initial translational examination of response effort and resurgence. Eleven typically developing adults and five adolescents with autism served as participants across two experiments. Participants received points for touching moving stimuli on a computer screen. The resurgence evaluation consisted of three phases: establishment wherein R1 was reinforced, elimination wherein R1 was placed on extinction while R2 was reinforced, and extinction wherein R1 and R2 no longer resulted in reinforcement. Rate of R1 during extinction was compared across three conditions: intermediate, easy, and difficult. Disparity in effort was created by manipulations of the size and speed of objects that moved about on a computer screen. In Experiment 2, control stimuli were added to the experimental arrangement. Across the two experiments, the magnitude of resurgence was greater when R1 was easy. In Experiment 2, both R1 and control responding were greater in the extinction phase than in the elimination phase in all conditions with all participants. The present study supports the hypothesis that response effort affects resurgence and that less effortful responses are likely to recur with greater magnitude under conditions that produce resurgence than are their more effortful counterparts.