bluuebunny/crossref_metadata_2025_split huggingface dataset:
Defect Engineering in 2D Photocatalytic Materials for CO2 Reduction
Authors: Pan Rongrong , Liu Jia , Zhang Jiatao 
Published: April 2021

AbstractTwo‐dimensional (2D) photocatalysts are promising candidates for efficient conversion of inexhaustible solar energy into clean fuels and chemicals. Defect engineering is proved to be a powerful tool to promote their performance in photocatalytic CO2 reduction reaction. This review concisely summarizes the recent progress in design and controllable creation of defects in 2D photocatalysts, together with an introduction of the characterization techniques that can be adopted to unveil the atomic arrangement and electronic structure of the defects. Moreover, the impacts of the defect states on the functions of 2D photocatalysts in three basic steps of photocatalytic CO2 process are discussed. Finally, the challenges and future possibilities in developing advanced 2D photocatalysts for improving the performance of CO2 reduction via defect engineering are outlined.
Evaluation of self‐organizing and self‐managing heterogeneous high performance computing clouds through discrete‐time simulation
Authors: Giannoutakis Konstantinos M. , Filelis‐Papadopoulos Christos K. , Gravvanis George A. , Tzovaras Dimitrios 
Published: April 2021

AbstractRecently, a new management and resource delivery model based on self‐organization and self‐management (SOSM) principles for heterogeneous cloud infrastructures was proposed. The novel architecture was designed and implemented for the provision of cloud resources for delivering high performance computing services. The cost of deployment of such framework on large‐scale cloud infrastructures is prohibitive, thus discrete‐time simulation techniques were adopted in order to evaluate its efficiency and scalability. In this work, extensive simulation experimentation is being reported and discussed, concerning four evaluation criteria, for comparing the traditional centralized resources allocation scheme to the alternative of SOSM. From the results obtained, it can be derived that SOSM can provide improved service delivery, computational efficiency, power consumption, scalability and management of resources for millions of cloud nodes, compared to the centralized resource allocation approach.
Long‐Term Generation of Longitudinal Spin Order Controlled by Ammonia Ligation Enables Rapid SABRE Hyperpolarized 2D NMR
Authors: Vaneeckhaute Ewoud , De Ridder Sophie , Tyburn Jean‐Max , Kempf James G. , Taulelle Francis , Martens Johan A. , Breynaert Eric 
Published: April 2021

AbstractSymmetry breaking of parahydrogen using iridium catalysts converts singlet spin order into observable hyperpolarization. In this contribution, iridium catalysts are designed to exhibit asymmetry in their hydrides, regulated by in situ generation of deuterated ammonia governed by ammonium buffers. The concentrations of ammonia (N) and pyridine (P) provide a handle to generate a variety of stereo‐chemically asymmetric N‐heterocyclic carbene iridium complexes, ligating either [3xP], [2xP;N], [P;2xN] or [3xN] in an octahedral SABRE type configuration. The non‐equivalent hydride positions, in correspondence with the ammonium buffer solutions, enables to extend singlet‐triplet or
mixing at high magnetic field and experimentally induce prolonged generation of non‐equilibrium longitudinal two‐spin order. This long‐lasting magnetization can be exploited in hyperpolarized 2D‐OPSY‐COSY experiments providing direct structural information on the catalyst using a single contact with parahydrogen. Separately, field cycling revealed hyperpolarization properties in low‐field conditions. Controlling catalyst stereochemistry by introducing small and deuterated ligands, such as deuterated ammonia, simplifies the spin‐system. This is shown to unify experimental and theoretically derived field‐sweep experiments for four‐spin systems.
Single‐phase front‐end modified interleaved Luo power factor correction converter for on‐board electric vehicle charger
Authors: Jothimani Gnanavadivel , Palanichamy Yogalakshmi , Natarajan Senthil Kumar , Rameshkumar Thangasankaran 
Published: April 2021

SummaryThis paper proposes a modification in the interleaved negative output elementary Luo converter to act as front‐end power factor correction converter for on‐board electric vehicle (EV) charger. The proposed converter is simple in design and offers non‐inverted DC link output voltage. The proposed converter has the advantages—high efficiency, near unity power factor, low AC source current distortion resulting in power quality enhancement, better DC load voltage regulation, and reduced component count. Due to interleaved configuration, rating of circuit components gets greatly reduced. Also, minimum numbers of circuit components pave the way for simple system design of on‐board EV charger. The steady‐state performance of the designed 100‐W, 48‐V converter with closed‐loop controller is analyzed under universal input voltage variation and wide range of load power variation. The converter is designed to provide stable operation when subjected to sudden disturbance in load power/supply voltage. The simulation analysis is done using MATLAB/Simulink platform. A prototype of 48‐V, 100‐W converter is built and tested. Results obtained reveal the superior performance of proposed converter under steady‐state and transient conditions.
ROCA: Auto‐resolving overlapping and conflicts in Access Control List policies for Software Defined Networking
Authors: Asif Awais Bin , Imran Muhammad , Shah Nadir , Afzal Mehtab , Khurshid Hasnat 
Published: April 2021

SummarySoftware‐defined networking (SDN) is a new networking architecture that decouples both the control and management planes from the data plane of forwarding devices. Control and management planes are implemented at a logically centralized entity called the controller. Despite numerous advantages, SDN is more prone to logical errors like loops, black holes, network reachability problems, and access control list (ACL) policies violation. In the existing approaches, the network requirements are specified by different network administrators using the ACL policies. SDN allows multiple network administrators to specify the ACL policies simultaneously, which may lead to conflicts and overlaps among the ACL policies. In this research work, a novel technique, called auto‐resolving overlapping and conflicts in ACL policies (ROCA), is proposed to efficiently detect and solve both the conflicts and the overlaps among the ACL policies by using the techniques of set theory, 3D structure, and separating axis theorem. It is shown by simulation and testing on the real network traces that ROCA outperforms the existing approaches in terms of computation time avoiding conflicts and overlapping among the ACL policies.
Persistent organic pollutants at the synapse: Shared phenotypes and converging mechanisms of developmental neurotoxicity
Authors: Latchney Sarah E. , Majewska Ania K. 
Published: April 2021

AbstractThe developing nervous system is sensitive to environmental and physiological perturbations in part due to its protracted period of prenatal and postnatal development. Epidemiological and experimental studies link developmental exposures to persistent organic pollutants (POPs) including polychlorinated biphenyls, polychlorinated dibenzo‐p‐dioxins, polybrominated diphenyl ethers, and benzo(a)pyrene to increased risk for neurodevelopmental disorders in children. Mechanistic studies reveal that many of the complex cellular processes that occur during sensitive periods of rapid brain development are cellular targets for developmental neurotoxicants. One area of research interest has focused on synapse formation and plasticity, processes that involve the growth and retraction of dendrites and dendritic spines. For each chemical discussed in this review, we summarize the morphological and electrophysiological data that provide evidence that developmental POP exposure produces long‐lasting effects on dendritic morphology, spine formation, glutamatergic and GABAergic signaling systems, and synaptic transmission. We also discuss shared intracellular mechanisms, with a focus on calcium and thyroid hormone homeostasis, by which these chemicals act to modify synapses. We conclude our review highlighting research gaps that merit consideration when characterizing synaptic pathology elicited by chemical exposure. These gaps include low‐dose and nonmonotonic dose‐response effects, the temporal relationship between dendritic growth, spine formation, and synaptic activity, excitation‐inhibition balance, hormonal effects, and the need for more studies in females to identify sex differences. By identifying converging pathological mechanisms elicited by POP exposure at the synapse, we can define future research directions that will advance our understanding of these chemicals on synapse structure and function.
The impact of COVID‐19 on body‐dissatisfied female university students
Authors: Zhou Yuan , Wade Tracey D. 
Published: April 2021

AbstractObjectiveThis study investigated the impact of COVID‐19 on young women's disordered eating and their responses to online interventions to reduce disordered eating.MethodUniversity students at risk of developing an eating disorder (N = 100) were randomly assigned to either receiving an online intervention to reduce disordered eating or not. Forty‐one participants entered the study from September 2019 to March 2020 (pre‐COVID) and 59 after physical distancing was introduced due to COVID pandemic (during COVID). Online assessments were conducted at baseline and 1‐week follow up.ResultsThere was a significant increase in weight concerns, disordered eating, and negative affect among participants entering the trial during COVID compared to pre‐COVID. The increases in the first two variables remained when adjusting for baseline negative affect. No significant interactions between time, condition and COVID status were observed.DiscussionYoung women experienced increased levels of disordered eating after the onset of COVID. While no interactions with COVID were detected, changes to within‐group effect sizes for disordered eating more than doubled for both online interventions and assessment from pre‐COVID to during COVID, suggesting any attention to issues related to disordered eating in the context of reduced social contact may be beneficial.
Planar or Bent? Redox Modulation of Hydrogenase Bimetallic Models by the [Ni2(μ‐SAr)2] Core Conformation
Authors: Murueta‐Cruz Brenda A. , Berlanga‐Vázquez Armando , Martínez‐Otero Diego , Benitez Luis Norberto , Castillo Ivan , Mondragón‐Díaz Alexander 
Published: April 2021

AbstractFive neutral nickel(II) bimetallic models of the active site of [NiFe]‐hydrogenase supported by tridentate sulfur‐rich RNS2 ligands, were synthesized and tested as electrocatalysts for proton (H+) reduction. Complexes were classified according to the −NR substituent (1: 1‐methylpyrene; 2: 2‐methylthiophene; 3: phenyl) and as type a for those without bulky substituents and type b for the analogues with voluminous groups. Solid state structures were determined for three dimers, revealing [Ni2(μ‐SAr)2] frameworks, in which the two coordination planes around the Ni centres define a dihedral angle (θ) that is influenced by the substituents on the ligands (2 a: θ=180.0°, Ni ⋅⋅⋅ Ni=3.356 Å; 2 b: θ=98.55°, Ni ⋅⋅⋅ Ni=2.760 Å; 3 a: θ=107.32°, Ni ⋅⋅⋅ Ni=2.825 Å). Using CF3COOH as H+ source, 1 b and 2 b exhibit catalytic activity at −1.72 V (icat/ip≈2.40) and −1.80 V (icat/ip≈2.89) vs the ferrocenium/ferrocene couple (Fc+/Fc), respectively. In contrast, type a complexes were not viable catalysts. This behaviour suggests a relationship between the dimer conformation and its activity, due to a Ni ⋅⋅⋅ Ni cooperative effect, which is favoured in angular molecules and appears to assist during electrocatalytic H+ reduction.
Glyoxylic Acid: A Carboxyl Group‐Assisted Metal‐Free Decarboxylative Reaction Toward Propargylamines
Authors: Huang Liliang , Xie Yujuan , Ge Panyuan , Huang Junhai , Feng Huangdi 
Published: April 2021

AbstractReadily available propargylamines are not only fundamental building blocks in organic synthesis, but also possess many prominent biological activities. A highly efficient, concise and environmentally benign decarboxylative reaction of glyoxylic acid monohydrate with secondary amines and alkynes has been elaborated, and a variety of propargylamines are delivered in moderate to good yields under metal‐free conditions. A mechanism involving a carboxyl group that assists the reactivity of alkynes, which makes the procedure of Michael addition proceeded smoothly, has been proposed.
The effects of environmental, operational, and organizational factors on the usage of and satisfaction with electronic medical records
Authors: Shin Gee Won , Bahn Sangwoo , Lee Yura , Lee Jae‐Ho 
Published: April 2021

AbstractThis study examined the correlation between environmental, operational, organizational, and error‐producing latent conditions and the clinicians' perceived ease of use, perceived usefulness, and satisfaction associated with electronic medical record (EMR) use in the emergency department (ED) via structural equation modeling. This descriptive study assessed 200 ED physicians and nurses employed by hospitals in South Korea. Clinicians' satisfaction with EMR use was assessed using a conceptual path model from the Systems Engineering Initiative for Patient Safety with various contextual factors. The results indicated that the newly proposed model satisfied the standard of model fitness. Moreover, operational and organizational factors, error‐producing latent conditions, perceived EMR‐related errors, and perceived ease of use had direct and significant effects on satisfaction with EMR. However, environmental factors and perceived usefulness showed no significant effect on error‐producing latent conditions or satisfaction with EMR. A considerable portion of EMR use in the ED is controlled by operational and organizational factors. These factors should be considered by health organizations and health policymakers.
Feasibility of deep learning‐based fully automated classification of microsatellite instability in tissue slides of colorectal cancer
Authors: Lee Sung Hak , Song In Hye , Jang Hyun‐Jong 
Published: April 2021

AbstractHigh levels of microsatellite instability (MSI‐H) occurs in about 15% of sporadic colorectal cancer (CRC) and is an important predictive marker for response to immune checkpoint inhibitors. To test the feasibility of a deep learning (DL)‐based classifier as a screening tool for MSI status, we built a fully automated DL‐based MSI classifier using pathology whole‐slide images (WSIs) of CRCs. On small image patches of The Cancer Genome Atlas (TCGA) CRC WSI dataset, tissue/non‐tissue, normal/tumor and MSS/MSI‐H classifiers were applied sequentially for the fully automated prediction of the MSI status. The classifiers were also tested on an independent cohort. Furthermore, to test how the expansion of the training data affects the performance of the DL‐based classifier, additional classifier trained on both TCGA and external datasets was tested. The areas under the receiver operating characteristic curves were 0.892 and 0.972 for the TCGA and external datasets, respectively, by a classifier trained on both datasets. The performance of the DL‐based classifier was much better than that of previously reported histomorphology‐based methods. We speculated that about 40% of CRC slides could be screened for MSI status without molecular testing by the DL‐based classifier. These results demonstrated that the DL‐based method has potential as a screening tool to discriminate molecular alteration in tissue slides.
The Dark Triad trait of psychopathy and message framing predict risky decision‐making during the COVID‐19 pandemic
Authors: Doerfler Stephen M. , Tajmirriyahi Maryam , Dhaliwal Amandeep , Bradetich Aaron J. , Ickes William , Levine Daniel S. 
Published: April 2021

The effects of framing on risky decision‐making have been studied extensively in research using Kahneman and Tversky's (1981) hypothetical scenario about a contagious Asian disease. The COVID‐19 pandemic offers a unique opportunity to test how message framing affects risky decision‐making when millions of real lives are at stake worldwide. In a sample of US adults (N = 294), we investigated the effects of message framing and personality (Dark Triad traits) in relation to risky decision‐making during the COVID‐19 crisis. We found that both gain‐ and loss‐framing influenced risk choice in response to COVID‐19. People were more risk‐averse in the loss condition of the current study compared to the benchmark established by Tversky and Kahneman (1981). Among the Dark Triad traits, psychopathy emerged as the significant predictor of risk taking, suggesting that people who score high in psychopathy are more likely to gamble with other people's lives during the COVID‐19 crisis. We suggest that both voters and pandemic‐related public awareness campaigns should consider the possibility that decision‐makers with psychopathic tendencies may take greater risks with other people's lives during a pandemic. In addition, the framing of public‐health messages should be tailored to increase the chances of compliance with government restrictions.
Comparative first principles‐based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D‐surface
Authors: Priyadarsini Adyasa , Mallik Bhabani S. 
Published: April 2021

AbstractThe study of the water‐splitting process, which can proceed in 2e− as well as 4e− pathway, reveals that the process is entirely an uphill process, and the third step, that is, the oxooxo bond formation is the rate‐determining step. The kinetic barrier of the oxygen evolution reaction (OER) on the 2D material catalysts in the presence of explicit solvents is scarcely studied. Here, we investigate the dynamics of the OER on the undoped graphene and the activation energy barrier of each step using first principles molecular dynamics simulations. Here we provide a detailed analysis of the kinetics of all the 4e− transfer steps of OER on the graphene surface. We also compare the accuracy of one of the density functional theory (DFT) functionals and density functional based tight binding (DFTB) method in explaining the OER steps. The comparative study reveals that DFTB can be used for performing metadynamics simulations quipped with much less computational cost than DFT functionals. By both Perdew–Burke–Ernzerhof and DFTB methods, the third step is revealed to be the rate‐determining step with an energy barrier of 21.19 ± 0.51 and 20.23 ± 0.20 kcal mol−1, respectively. DFTB gives an impression of being successful in predicting the energy barriers of OER in 4e‐ transfer pathway and comparable to the DFT method, and we would like to extend the use of DFTB for further studies with a sizable and complex system.
Diagnostic nomogram based on intralesional and perilesional radiomics features and clinical factors of clinically significant prostate cancer
Authors: Zhang Han , Li Xianglin , Zhang Yongxia , Huang Cheng , Wang Yongqiang , Yang Ping , Duan Shaofeng , Mao Ning , Xie Haizhu 
Published: April 2021

AbstractPrevious studies on the value of radiomics for diagnosing clinically significant prostate cancer (csPCa) only utilized intralesional features. However, the role of tumor microenvironment is important in tumor generation and progression. The aim of this study is to build and validate a nomogram based on perilesional and intralesional radiomics features and clinical factors for csPCa. This is a retrospective study, which included 140 patients who underwent prostate magnetic resonance imaging (MRI). This study used 3.0T T2‐weighted imaging, apparent diffusion coefficient maps (derived from diffusion‐weighted images), and dynamic contrast‐enhancedMRI. Region of interest (ROI)s were segmented by two radiologists. Intralesional and combined radiomics signatures were built based on radiomics features extracted from intralesional and the combination of radiomics features extracted from intralesional and perilesional volumes. Serum total prostate‐specific antigen level and combined radiomics signature scores were used to construct a diagnostic nomogram. Intraclass correlation efficient analysis was used to test intra‐ and inter‐rater agreement of radiomics features. Min‐max scalar was used for normalization. One‐way analysis of variance or the Mann–WhitneyU‐test was used for univariate analysis. Receiver operating characteristic curve analysis, accuracy, balanced accuracy, and F1‐score were used to evaluate radiomics signatures and the nomogram. Also, the nomogram was evaluated using decision curve analysis in testing cohort. Delong test was used to compare area under the curves (AUCs). Statistical significance was set atp < 0.05. In testing cohort, AUC, accuracy, balanced accuracy, and F1‐score of combined radiomics signature (0.94, 0.83, 0.80, and 0.87, respectively) were all higher than that of intralesional radiomics signature (0.90, 0.77, 0.74, and 0.83, respectively). The difference between AUCs was insignificant (pof 0.19). AUC, accuracy, balanced accuracy, and F1‐score of the nomogram were 0.96, 0.94, 0.95, and 0.95, respectively. Nomogram was clinically useful when threshold probability of a patient is higher than 0.06. Perilesional radiomics features improved the discrimination ability of the radiomics signature. Diagnostic nomogram had a good performance.Level of Evidence3.Technical Efficacy Stage2.
The robust performance of carcinoembryonic antigen levels after adjuvant chemotherapy for the recurrence risk stratification in patients with colorectal cancer
Authors: Ozawa Tsuyoshi , Matsuda Keiji , Ishihara Soichiro , Fukushima Yoshihisa , Shimada Ryu , Hayama Tamuro , Nozawa Keijiro , Hashiguchi Yojiro 
Published: April 2021

AbstractBackground and ObjectivesMost guidelines of colorectal cancers (CRCs) recommend evaluating the serum carcinoembryonic antigen (CEA) level during postoperative surveillance to detect tumor recurrence, which originates from postsurgery residual tumor cells. We hypothesized that the postadjuvant chemotherapy CEA level may be the most accurate biomarker to predict tumor recurrence, and we evaluated the prognostic significance of the postadjuvant chemotherapy CEA level in patients with stage II and III CRCs.Patients and MethodsWe retrospectively analyzed the cases of 150 Stage II–III CRC patients who had undergone curative surgery and adjuvant chemotherapy. Preoperative, postoperative, and postadjuvant chemotherapy CEA levels were evaluated, and their associations with recurrence‐free survival (RFS) were assessed.ResultsThe Kaplan–Meier curves showed that a high preoperative CEA level, high postoperative CEA, and high postadjuvant chemotherapy CEA were associated with poor RFS (p = .001, .0001, and .001, respectively). The multivariate analysis demonstrated that high postadjuvant chemotherapy CEA was an independent factor for poor RFS (HR 2.55, 95% confidence interval: 1.08–6.05, p = .033), whereas high preoperative and postoperative CEA levels were not.ConclusionsThe serum levels of postadjuvant chemotherapy CEA were a strong prognostic biomarker in patients with Stage II–III CRCs who had undergone surgery followed by adjuvant chemotherapy.