bluuebunny/crossref_metadata_2025_split huggingface dataset:
A survey of MPI usage in the US exascale computing project
Authors: Bernholdt David E. , Boehm Swen , Bosilca George , Gorentla Venkata Manjunath , Grant Ryan E. , Naughton Thomas , Pritchard Howard P. , Schulz Martin , Vallee Geoffroy R. 
Published: September 2018

SummaryThe Exascale Computing Project (ECP) is currently the primary effort in the United States focused on developing “exascale” levels of computing capabilities, including hardware, software, and applications. In order to obtain a more thorough understanding of how the software projects under the ECP are using, and planning to use the Message Passing Interface (MPI), and help guide the work of our own project within the ECP, we created a survey. Of the 97 ECP projects active at the time the survey was distributed, we received 77 responses, 56 of which reported that their projects were using MPI. This paper reports the results of that survey for the benefit of the broader community of MPI developers.
Density Functional Theory Investigation of Carbon Dots as Hole‐transport Material in Perovskite Solar Cells
Authors: Kasi Matta Sri , Zhang Chunmei , O'Mullane Anthony P. , Du Aijun 
Published: September 2018

AbstractCharge transfer in solar cells is crucial, and so is the hole transporting layer (HTL) component in perovskite solar cells (PSCs). Finding a suitable material for this purpose that is inexpensive – either organic or inorganic – is currently one of the prime research objectives to improve the performance, through charge transfer dynamics, of PSCs. One such recent finding is carbon quantum dots (C‐dots), which is a simple and low‐cost organic material that could be an alternative option to the currently employed high‐cost and complex‐structured hole transporting materials (HTMs) utilized in perovskite solar cells. A series of C‐dots functionalized with hydrogen, hydroxyl (−OH), and carboxyl (−COOH) groups are considered in this study for their hole‐transporting properties. The results reveal that simple hexagonal structured C‐dots including −OH and −COOH group substituted C‐dots have suitable valance band maximum (VBM) positions, which are suitable for hole transport. It is discovered that the position of the functional moieties on the C‐dots would impact the band‐edge positions of the C‐dots. This implies that tuning the band position is possible so that these two‐dimensional C‐dots could, in principle, be used for other solar‐cell applications that may require different band positions for optimal performance. As a representative example, we studied the perovskite/C‐Dot interface of two different possible surfaces (i. e. MAI and PbI2 terminated perovskites) combined with a hexagonal C‐Dot layer and found that there is a good probability of charge transfer between the perovskite layer and the C‐dots, which promotes hole transfer between the perovskite and the C‐dots.
A symmetric pair of hyperchaotic attractors
Authors: Li Chunbiao , Akgul Akif , Sprott Julien Clinton , Iu Herbert H.C. , Thio Wesley Joo‐Chen 
Published: September 2018

SummaryA symmetric pair of hyperchaotic attractors based on the 4‐D Rössler system is constructed by adjusting the polarity information of some of its variables. By introducing a plane of equilibria into this system, an attractor and a repellor can be bridged. As a result, the proposed system is revised to be time‐reversible, and one of the coexisting attractors can be extracted. Therefore, two coexisting hyperchaotic attractors can be captured separately in an electric circuit without an external circuit to set initial conditions, which has not been previously reported.
Methodology for evaluating and comparing flow cytometers: A multisite study of 23 instruments
Authors: Parks David R. , Moore Wayne A. , Brinkman Ryan R. , Chen Yong , Condello Danilo , El Khettabi Faysal , Nolan John P. , Perfetto Stephen P. , Redelman Doug , Spidlen Josef , Van Dyke Jonathan , Wang Lili , Wood James C. S. 
Published: September 2018

AbstractWe demonstrate improved methods for making valid and accurate comparisons of fluorescence measurement capabilities among instruments tested at different sites and times. We designed a suite of measurements and automated data processing methods to obtain consistent objective results and applied them to a selection of 23 instruments at nine sites to provide a range of instruments as well as multiple instances of similar instruments. As far as we know, this study represents the most accurate methods and results so far demonstrated for this purpose. The first component of the study reporting improved methods for photoelectron scale (Spe) evaluations, which was published previously (Parks, El Khettabi, Chase, Hoffman, Perfetto, Spidlen, Wood, Moore, and Brinkman: Cytometry A 91 (2017) 232–249). Those results which were within themselves are not sufficient for instrument comparisons, so here, we use the Spe scale results for the 23 cytometers and combine them with additional information from the analysis suite to obtain the metrics actually needed for instrument evaluations and comparisons. We adopted what we call the 2+2SD limit of resolution as a maximally informative metric, for evaluating and comparing dye measurement sensitivity among different instruments and measurement channels. Our results demonstrate substantial differences among different classes of instruments in both dye response and detection sensitivity and some surprisingly large differences among similar instruments, even among instruments with nominally identical configurations. On some instruments, we detected defective measurement channels needing service. The system can be applied in shared resource laboratories and other facilities as an aspect of quality assurance, and accurate instrument comparisons can be valuable for selecting instruments for particular purposes and for making informed instrument acquisition decisions. An institutionally supported program could serve the cytometry community by facilitating access to materials, and analysis and maintaining an archive of results. © 2018 International Society for Advancement of Cytometry
Design, graph theoretical analysis, density functionality theories, Insilico modeling, synthesis, characterization and biological activities of novel thiazole fused quinazolinone derivatives
Authors: Saravanan Govindaraj , Panneerselvam Theivendren , Alagarsamy Veerachamy , Kunjiappan Selvaraj , Parasuraman Pavadai , Murugan Indhumathy , Dinesh Kumar Pandurangan 
Published: September 2018

Hit, Lead & Candidate Discovery

A series of 2‐(2‐substituted benzylidenehydrazinyl‐2‐oxopropyl)‐3‐(4‐[4‐oxo‐2‐phenylthiazolo din‐3‐yl]phenyl)quinazolin‐4(3H)‐one 7a‐7l were synthesized and characterized by IR, 1H‐NMR, 13C‐NMR, mass spectroscopy and elemental analyses. In this present study, the density functionality theory was performed to identify drug stability. Further we introduced graph theoretical analysis by utilised Kyoto Encyclopedia of Genes and Genomes (KEGG) database and Cytoscape software to identify drug target. Based on the observed drug target insilico modeling was executed to know effective drug. The antiepileptic effects of title compounds were evaluated by using MES and subcutaneous pentylenetetrazole (scPTZ) test. Acute neurological toxicity of title compounds was studied by using standardized rotorod test. After 0.5 hr of period many of the compounds showed anticonvulsant activity at MES or scPTZ test. Comparison of the biological activity of test compounds with its chemical structures indicates that, compounds possessing electron donating group exhibited superior activity than the analogs having electron withdrawing moieties. Among the electron donating group tested, amino derivative exhibited good activity than rest of derivatives. From the study it was concluded that, the compound 7j was established as very potent compared with rest of the compounds and standard drugs subjected to biological studies. Thus the compound 2‐(2‐[4‐aminobenzylidene]hydrazinyl‐2‐oxopropyl)‐3‐(4‐[4‐oxo‐2‐phenylthiazolidin‐3‐yl]phenyl) quinazolin‐4(3H)‐one (7j) came out as pilot derivative without any neurotoxicity with a wide spectrum of antiepileptic activity.HighlightsThe performed work is having great significance in terms of

Graph theoretical analysis used to identify drug target
In silico modeling used to identify designed drug interaction with identify target
Density functionality studies used to identify synthesized compound energy band gap which is correlate with enhancement of its biological activity
Antiepileptic effects of entire synthesized quinazolinone scaffolds were evaluated by MES and scPTZ test
2‐(2‐[4‐aminobenzylidene]hydrazinyl‐2‐oxopropyl)‐3‐(4‐[4‐oxo‐2‐phenylthiazolidin‐3‐yl]phenyl) quinazolin‐4(3H)‐one (7j) was established as very potent compared to the rest of the compounds and standard drugs which were subjected to biological studies
Antinociceptive, anti‐inflammatory, and central nervous system (CNS) effects of the natural coumarin soulattrolide
Authors: Alonso‐Castro Angel Josabad , Guzmán‐Gutiérrez Silvia Laura , Betancourt Clara Alba , Gasca‐Martínez Deisy , Álvarez‐Martínez Karla Lorena , Pérez‐Nicolás Miriam , Espitia‐Pinzón Clara Inés , Reyes‐Chilpa Ricardo 
Published: September 2018

AbstractSoulattrolide is a natural coumarin synthesized by the leaves of species of Calophyllum (Calophyllaceae) rain forest trees, including the American C. brasiliense, and the Asian C. teysmanii. Soulattrolide is a potent inhibitor of the reverse transcriptase from HIV‐1 (RT‐HIV‐1), and active against Mycobacterium tuberculosis. However, the effects of this coumarins on other systems, remains to be evaluated. C. brasiliense is used in traditional medicine for the treatment of pain and inflammation. Therefore, we decided to explore the antinociceptive, anti‐inflammatory activity of soulattrolide in mice, as well as, some of its possible effects on the CNS. Soulattrolide showed antinociceptive effects in the writhing test (ED50 = 33.8 mg/kg), as well as, in the formalin test with an ED50 = 7.9, and 22.1 mg/kg for Phases 1 and 2, respectively. The highest dose of soulattrolide (50 mg/kg) induced 40% of antinociception in the hot plate test. Regarding to anti‐inflammatory activity, in the 12‐O‐Tetradecanoylphorbol‐13‐acetate (TPA) test, soulattrolide showed an IC50 = 1.81 μmol/ear, whereas in the myeloperoxidase assay, it showed an inhibition of 87% (1 μmol/ear). Soulattrolide showed sedative effects on the pentobarbital‐induced sleeping time test, and the rotarod test, but lacked antidepressant activity on the tail suspension test. In conclusion, we report for the first time, the antinociceptive effects of soulattrolide in mice, like those of naproxen; soulattrolide also showed mild anti‐inflammatory activity, as well as mild sedative and anxiolytic properties, therefore, it has also activity on the CNS.
Insights of long‐term geomorphological evolution of coastal landscapes in hot‐spot oceanic islands
Authors: Ferrer‐Valero Nicolas , Hernández‐Calvento Luis , Hernández‐Cordero Antonio I. 
Published: September 2018

AbstractThe Canary Islands form a volcanic archipelago in which a west–east (W–E) chain of progressively older and less active islands can be observed. In the Canary Islands, unlike most hot‐spot archipelagos, certain geodynamic peculiarities have promoted longer periods of island survival, exceeding 20 Myr. This factor makes these islands a suitable context for this work, which aims to analyze extensively the coastal geomorphic structure on islands with different development states. For this, three islands in different volcanic phases were selected: La Palma (1.8 Myr), Gran Canaria (14.5 Myr) and Fuerteventura (22.6 Myr). An ad hoc landform‐based hierarchical taxonomy was designed to analyze the coastal geomorphic structure of the three islands. Based on a multi‐sourced analysis in geographic information system (GIS) and field recognition, a comprehensive cartographic database was collected using the coastline data‐storing (CDS) method as a feature abundance proxy. Three different aspects of the geomorphological structure were compared and related between the islands: (i) composition, (ii) abundance and (iii) diversity. Through their comparison, we attempt to explore geomorphological aspects of coastal evolution over geological spatiotemporal scales. Composition was explored analyzing the distribution of the feature's longshore frequencies (p). Abundance, by metrics of local abundance (N∩) and whole density (NU). Diversity, through four indices: normalized richness (S) and Margalef index (M) to estimate richness; Simpson index (D) and Shannon index (H’) to estimate evenness. We identified a systematic transformation in the dominant landform composition and a systematic trend in increasing geomorphological abundance and diversity from younger to older islands. The results show a long‐term structural pattern defined by the increase in coastal geomorphic complexity (abundance and diversity) over geological time, as the coasts evolve from predominantly rocky‐erosive to increasingly clastic‐depositional environments. This long‐term geomorphological pattern may be a general aspect of hot‐spot island archipelagos, which can bring a new perspective to the knowledge of their coastal evolution. © 2018 John Wiley & Sons, Ltd.
Parsing brain structural heterogeneity in males with autism spectrum disorder reveals distinct clinical subtypes
Authors: Chen Heng , Uddin Lucina Q. , Guo Xiaonan , Wang Jia , Wang Runshi , Wang Xiaomin , Duan Xujun , Chen Huafu 
Published: September 2018

AbstractAutism spectrum disorder (ASD) is a neurodevelopmental disorder with considerable neuroanatomical heterogeneity. Thus, how and to what extent the brains of individuals with ASD differ from each other is still unclear. In this study, brain structural MRI data from 356 right‐handed, male subjects with ASD and 403 right‐handed male healthy controls were selected from the Autism Brain Image Data Exchange database (age range 5–35 years old). Voxel‐based morphometry preprocessing steps were conducted to compute the gray matter volume maps for each subject. Individual neuroanatomical difference patterns for each ASD individual were calculated. A data‐driven clustering method was next utilized to stratify individuals with ASD into several subtypes. Whole‐brain functional connectivity and clinical severity were compared among individuals within the ASD subtypes identified. A searchlight analysis was applied to determine whether subtyping ASD could improve the classification accuracy between ASD and healthy controls. Three ASD subtypes with distinct neuroanatomical difference patterns were revealed. Different degrees of clinical severity and atypical brain functional connectivity patterns were observed among these three subtypes. By dividing ASD into three subtypes, the classification accuracy between subjects of two out of the three subtypes and healthy controls was improved. The current study confirms that ASD is not a disorder with a uniform neuroanatomical signature. Understanding neuroanatomical heterogeneity in ASD could help to explain divergent patterns of clinical severity and outcomes.
Immediate‐early gene Homer1a intranuclear transcription focus intensity as a measure of relative neural activation
Authors: Witharana Wing K. L. , Clark Benjamin J. , Trivedi Vivek , Mesina Lilia , McNaughton Bruce L. 
Published: September 2018

AbstractImmediate‐early genes (IEGs) exhibit a rapid, transient transcription response to neuronal activation. Fluorescently labeled mRNA transcripts appear as bright intranuclear transcription foci (INF), which have been used as an all‐or‐nothing indicator of recent neuronal activity; however, it would be useful to know whether INF fluorescence can be used effectively to assess relative activations within a neural population. We quantified the Homer1a (H1a) response of hippocampal neurons to systematically varied numbers of exposures to the same places by inducing male Long‐Evans rats to run laps around a track. Previous studies reveal relatively stable firing rates across laps on a familiar track. A strong linear trend (r2 > 0.9) in INF intensity was observed between 1 and 25 laps, after which INF intensity declined as a consequence of dispersion related to the greater elapsed time. When the integrated fluorescence of the entire nucleus was considered instead, the linear relationship extended to 50 laps. However, there was only an approximate doubling of H1a detected for this 50‐fold variation in total spiking. Thus, the intranuclear H1a RNA fluorescent signal does provide a relative measure of how many times a set of neurons was activated over a ~10 min period, but the dynamic range and hence signal‐to‐noise ratios are poor. This low dynamic range may reflect previously reported reductions in the IEG response during repeated episodes of behavior over longer time scales. It remains to be determined how well the H1a signal reflects relative firing rates within a population of neurons in response to a single, discrete behavioral event.
Pharmacy workforce in Saudi Arabia: Challenges and opportunities: A cross‐sectional study
Authors: Almaghaslah Dalia , Alsayari Abdulrhman , Asiri Rayah , Albugami Najla 
Published: September 2018

SummaryBackgroundSaudi Arabia has shown rapid growth in its pharmacy workforce and pharmacy education over the last decade. The health indicators demonstrate an increased need for medications and, thus, the accessibility of pharmacies. Since pharmacists are considered the most accessible health care professionals, the country has experienced a continuous demand to produce more pharmacists.ObjectivesThe objectives of the study are to evaluate the pharmacy workforce in Saudi Arabia and to identify pharmaceutical manpower issues.MethodsA retrospective cross‐sectional approach was used. Data were obtained from the latest version of the Health Statistical Yearbook—Kingdom of Saudi Arabia, 2016; Saudi Commission for Health Specialties publications, 2018.ResultsIn general, the exponential increase in the number of pharmacy schools has produced more pharmacists in the rural areas of the country, but inequitable distribution of the workforce still exists. The reliance on nonindigenous pharmacists, especially in the private sector, is substantial. Employed male pharmacists outnumber females, mainly due to the cultural and social factors that limit the participation of women in community pharmacy, which is the largest employment sector. The employment rate shows limited opportunities for Saudi pharmacists at MOH, as they have already Saudised almost all pharmacy positions at their health care facilities. However, the private sector needs to assume responsibility for their share of the renationalisation of the profession in order to provide jobs for local pharmacists.ConclusionsRegular, more detailed profiling of the pharmacy workforce is an essential step to achieving effective pharmacy workforce planning. Currently, a large gap exists in our knowledge of the country's workforce.
Investigation of dimensionless parameters and geometry effects on heat‐transfer characteristics of liquid sodium flowing over a flat plate
Authors: Kaladgi Abdul Razak , Afzal Asif , AD Mohammad Samee , MK Ramis 
Published: September 2018

AbstractTo improve the cooling performance of a nuclear fuel element, it is important to appraise the effect of dimensionless parameters and the geometry on heat‐transfer characteristic of sodium flowing over a nuclear fuel element. To fulfill this objective, the effects of geometry, Reynolds number (ReH), conductivity ratio (
N
cc
), and dimensionless total heat generation parameter (
Qt) on a two‐dimensional steady flow of liquid coolant flowing over a nuclear fuel element are studied. For this purpose, the stream function‐vorticity formulation method is applied. Full Navier Stokes equations and energy equation for the fluid domain are solved concurrently with conduction equation of fuel element applying finite difference scheme. The pseudotransient form of the vorticity transport and energy equations is solved using the alternating direction implicit method. A line‐by‐line technique is used for other discretized equations. Isotherms are also plotted and studied in detail. From the obtained results it can be concluded that for fixed values of aspect ratio and Re
H there exists a critical value of
Qt and
N
cc beyond and below which peak temperature in the fuel element surpasses its tolerable limit. The results can also be applied to minimize the peak temperature in the nuclear fuel element (hot spots).
Rarefaction and external force effects on gas microflow in a lid‐driven cavity
Authors: Baliti Jamal , Hssikou Mohamed , Alaoui Mohammed 
Published: September 2018

AbstractIn this paper, the regularized 13‐moment approach (R13) is used to investigate the rarefaction effect on rarefied gas flow within a lid‐driven cavity. We will discuss the validity domain of the Navier‐Stokes and Fourier (NSF) solutions using the first order of velocity slip and temperature jump boundary conditions (NSF) and the regularized 10‐moments (R10) in slip and early transition regime. The effect of an external body force is examined in different directions according to the cavity inclination angle. A Maxwell monatomic gas is considered to study the flow and thermal characteristics within the lid‐driven cavity. The NSF method correctly describes the velocity profiles, but it captures only the trend of other macroscopic parameters. The NSF heat flux, which is found to be from the hot regions to the cold ones, loses its validity in the slip regime and beyond to predict an inverted heat flux predicted by both regularized models. Contrary to the R10, which can capture the rarefaction effect in the whole slip regime. The dimensionless shear stress tends to grow by increasing the rarefaction along the moving wall. The external body force affects the shear stress and velocity streamlines symmetry and creates an additional vortex, depending on the inclination angle.
Experimental study on conventional solar still integrated with inclined solar still under different water depth
Authors: Kabeel Abd Elnaby , Taamneh Yazan , Sathyamurthy Ravishankar , Naveen Kumar Padmanabhan , Manokar Athikesavan Muthu , Arunkumar Thirugnanasambantham 
Published: September 2018

AbstractThis study primarily focuses on comparative experimental analysis on standalone conventional solar still (CSS), inclined solar still (ISS), and integrated conventional and inclined solar still (CSS‐ISS) for different parameters that affect the freshwater yield. For enhancing the freshwater yield only a few studies are available on still‐still integration. The present novel study provides a greater improvement in improving the freshwater yield by integrating ISS with CSS. This experimental work mainly concentrates on the importance of water depth (d
w) and mass flow rate of water (
m
w) in the solar still. Water depth inside the conventional still varied from 0.02 to 0.06 m whereas, water is constantly flown with a mass flow rate of 8.33 kg/hour in an ISS with baffles. The experimental result shows that the accumulated freshwater yield from CSS‐ISS, ISS, and CSS were 6.2, 5.04, and 4.24 kg, respectively. CSS‐ISS and ISS produced 46.23% and 18.87% higher productivity than the CSS. From the experimental investigation, it is also identified that the water temperature is significantly improved by 20% using integration as compared with CSS without integration under the same water depth of
d
w =
0.02 m. The overall improvement in yield was higher in the case of CSS‐ISS. The deviations between experimental and theoretical values of yield from the conventional and modified solar still were in the range of ±7%.