Miracle-dz/UniFAR-FTUs huggingface dataset:
Frequency and wave-vector dependent dielectric function of water: Collective modes and relaxation spectra

The longitudinal frequency and wave-vector dependent complex dielectric response function χ(k,ω)=1−1/e(k,ω) is calculated in a broad range of k values by means of molecular dynamics computer simulation for a central force model of water. Its imaginary part, i.e., Im{e(k,ω)}/|e(k,ω)|2, shows two main contributions in the region of small k values: Debye-like orientational relaxation in the lower frequency part of the spectrum and a damped librational resonance at the high frequency wing. The Debye relaxation time does not follow a de Gennes-like pattern: τ(k) goes through a maximum at k≈k*≈1.7 A−1, while the static polar structure factor S(k) peaks at k≈3 A−1. The resonance frequency ω(k) and the decay decrement γ(k) show a dispersion law, indicative of a decaying optical-like mode, the libron. With an approximate normal mode approach, we analyze the origin of this mode on a molecular level which shows that it is due to a damped propagation of molecular orientational vibrations through the network of hydrogen bonds. At high k the decay, due to dissipation of collective into single particle motions, dominates. The static dielectric function is calculated on the basis of the response function spectra via the Kramers–Kronig relation. In the small k region e(k) decreases from the macroscopic value e≈80 to a value ≈15, i.e. it exhibits a Lorentzian-type behavior. This behavior is shown to be determined by higher order multipole correlation functions. In the intermediate and high k range, our results on e(k) and χ(k) are in excellent agreement with data extracted from experimental partial pair correlation functions: e(k) exhibits two divergence points on the k axis with a range of negative values in between where a maximum in χ(k) is found with χmax(k)≫1, indicative of overscreening. Consequences of quantum corrections to χ(k) with respect to a purely classical calculation are discussed and consequences are shown for the interaction energy between hydrated ions.
Conversion of Dichlorovanillins to Trichloroguaiacols - Components of Pulp Bleaching Effluents

Keywonds Bleaching effluents Chlorination Chloroguaiacols Chlorovanillins NMR spectra Summary Reaction of 2-chlorovanillin with chlorine in acetic acid gave 2,5-dichIorovanillin, which on further chlorination yielded 3,4,6-trichloroguaiacoI, hitherto not described, by displacement of the formyl group. Analogously, both 5,6-dichlorovanillin and 2,6-dichloroisovanillin on chlorination afforded 4,5,6-trichloroguaiacol, together with tetrachloroguaiacol and the unreacted starting materials. NMR spectral data for all four trichloroguaiacol isomers are given, and the C NMR Signals are unequivocally assigned by analysis of fully coupled spectra.
Optimization of a fluorogenic assay to determine caspase 3/7 activity in meat extracts

Usefulness of general-purpose fluorogenic assay kits to determine caspase 3/7 activity of biological extracts is highly compromised in meat-based samples due to their scarce enzyme concentration. In the present work, a straightforward protocol is presented with two main purposes: 1) to enhance sensitivity of the fluorogenic approach addressing caspase 3/7 activity in tissues showing scarce enzyme concentration such as skeletal muscle, and 2) to reduce/economize the volume of employed reagents. The enzyme extraction procedure, peptide substrate, dithiothreitol concentration and detection settings were appropriately optimized for use in microtiter-plate fluorometers. As a result, low to high enzyme activity extracts (from 10,000 to 260,000 relative fluorescence units) can be measured under developed sampling and experimental conditions. The fact that enzyme reactions took place in 96-microtiter well plates reduces the consumption of chemical compounds when analysing a high number of samples, thus contributing to environment sustainability.
Genetic and metabolic engineering challenges of C1-gas fermenting acetogenic chassis organisms

ABSTRACT Unabated mining and utilisation of petroleum and petroleum resources and their conversion to essential fuels and chemicals have drastic environmental consequences, contributing to global warming and climate change. In addition, fossil fuels are finite resources, with a fast-approaching shortage. Accordingly, research efforts are increasingly focusing on developing sustainable alternatives for chemicals and fuels production. In this context, bioprocesses, relying on microorganisms, have gained particular interest. For example, acetogens use the Wood-Ljungdahl pathway to grow on single carbon C1-gases (CO2 and CO) as their sole carbon source and produce valuable products such as acetate or ethanol. These autotrophs can, therefore, be exploited for large-scale fermentation processes to produce industrially relevant chemicals from abundant greenhouse gases. In addition, genetic tools have recently been developed to improve these chassis organisms through synthetic biology approaches. This review will focus on the challenges of genetically and metabolically modifying acetogens. It will first discuss the physical and biochemical obstacles complicating successful DNA transfer in these organisms. Current genetic tools developed for several acetogens, crucial for strain engineering to consolidate and expand their catalogue of products, will then be described. Recent tool applications for metabolic engineering purposes to allow redirection of metabolic fluxes or production of non-native compounds will lastly be covered.
Genetic loci mediating circadian clock output plasticity and crop productivity under barley domestication

Summary Circadian clock rhythms are shown to be intertwined with crop adaptation. To realize the adaptive value of changes in these rhythms under crop domestication and improvement, there is a need to compare the genetics of clock and yield traits. We compared circadian clock rhythmicity based on Chl leaf fluorescence and transcriptomics among wild ancestors, landraces, and breeding lines of barley under optimal and high temperatures. We conducted a genome scan to identify pleiotropic loci regulating the clock and field phenotypes. We also compared the allelic diversity in wild and cultivated barley to test for selective sweeps. We found significant loss of thermal plasticity in circadian rhythms under domestication. However, transcriptome analysis indicated that this loss was only for output genes and that temperature compensation in the core clock machinery was maintained. Drivers of the circadian clock (DOC) loci were identified via genome‐wide association study. Notably, these loci also modified growth and reproductive outputs in the field. Diversity analysis indicated selective sweep in these pleiotropic DOC loci. These results indicate a selection against thermal clock plasticity under barley domestication and improvement and highlight the importance of identifying genes underlying for understanding the biochemical basis of crop adaptation to changing environments.
Waiting Time for Short-Stay Surgery in a Paediatric Surgery Department

Aim: The aim of this study was to assess the waiting time (WT) for a short-stay surgery and determine its possible determinant factors. Patients and Methods: This was a retrospective study conducted in the Department of Paediatric Surgery at the National Hospital of Lamordé of Niamey, Niger. It included patients aged 0–15 years who benefitted from a short-stay surgery (24–48 h of hospitalisation) during a period of 19 months (1st January 2017 - 31st July 2018). Patient, diagnosis and surgical treatment data were gathered. WT was the time elapsed between the indication of a surgical operation and its realisation. The Kruskal–Wallis test was used with a threshold statistical significance of < 0.05. Results: Short-stay surgery constituted 25.4% of all operating activities (n = 271). Inguinal or inguinoscrotal hernia was the most frequent pathology at 31.38% (n = 85). The mean WT was of 116.6 days (range: 4–491 days) and the median was 114 days. WT was greater than or equal to 3 months for 63.9% of the patients (n = 173). Based on pathology, the mean WT varied between 57.5 days (ovarian hernia) and 163.6 days (5.8 months) for epigastric hernia. A significantly longer WT was observed with the presence of a comorbidity (P = 0.0352) but was not associated with patient residence (P = 0.0951). Conclusion: A long WT for a short-stay surgery should be improved upon by different interventions with respect to the supply and demand of care and the setting of priorities.
Specific contribution of quadriceps muscle strength, endurance, and power to functional exercise capacity in people with chronic obstructive pulmonary disease: a multicenter study.

OBJECTIVE Various functional muscle properties affect different aspects of functional exercise capacity in people with COPD. The purpose of this study was to investigate the contribution of quadriceps muscle strength, endurance, and power to the 6-minute walking distance (6MWD) and the 1-minute sit-to-stand test (1STS) performance in people with COPD. METHODS The study was a prospective, multicenter cross-sectional study. Anthropometrics, Medical Research Council (MRC) dyspnea scale, lung function, 6MWD and the 1STS number of repetitions were assessed. Isometric quadriceps strength (Strength-ISOM) and endurance (Endurance-ISOM), isotonic quadriceps endurance (Endurance-ISOT), isokinetic quadriceps strength (Strength-ISOKIN), and power (Power-ISOKIN) were assessed on a computerized dynamometer while functional quadriceps power was determined during 5 sit-to-stand repetitions (Power-5STS). Univariate and multivariate analyses were performed to determine the contribution of functional muscle properties on the 6MWD and the 1STS number of repetitions. RESULTS The study included 70 people with COPD (mean % predicted FEV1 = 58.9 [SD = 18.2]). The 6MWD correlated with each functional muscle property, except the Endurance-ISOM. The number of repetitions during the 1STS correlated with each functional muscle property except isometric measurements. Multivariate models explained respectively 60% and 39% of the variance in the 6MWD and 1STS number of repetitions, with Power-5STS being the muscle functional property with the strongest contribution to the models. CONCLUSION Except for isometric endurance, quadriceps strength, endurance, and power were associated with functional exercise capacity in people with moderate COPD. Among these functional muscle properties, muscle power contributed the most to the 6MWD and 1STS number of repetitions, suggesting that muscle power is more relevant to functional exercise capacity than muscle strength or endurance in people with COPD. IMPACT Understanding the individual contribution of muscle properties to functional status is important to designing interventions. This study provides the guidance that muscle power may be more important to functional exercise capacity than muscle strength or endurance in people with COPD.
Intramolecular sensitisation of lanthanide(III) luminescence by acetophenone-containing ligands: the critical effect of para-substituents and solvent

Tetraazamacrocyclic ligands have been prepared in which three of the four nitrogen atoms are functionalised with carboxylate donors and the fourth is alkylated with a para-substituted acetophenone group {–CH2C(O)C6H4–X, where X = H, OMe, NMe2}. The europium(III), gadolinium(III) and (for X = H) terbium(III) complexes of these potentially octadentate ligands have been prepared. The unsubstituted and methoxy-substituted ligands sensitise the europium(III) emissive state with high efficiency in aqueous solution. Calculation of the pure radiative lifetime, based on the contribution of the 5D0 → 7F1 transition to the total integrated emission intensity, has allowed an estimate of the efficiency of energy transfer to be made. Sensitisation of europium luminescence also occurs in the complex of the dimethylamino-substituted ligand but the process is highly solvent-dependent: very efficient sensitisation is observed in dichloromethane and DMSO, but the complex is non-emissive in water and only slightly emissive in acetonitrile. UV-Visible absorption spectra indicate that in all the solvents investigated, the carbonyl oxygen of the ligand is directly coordinated to the metal ion. The intensity of the hypersensitive 5D0 → 7F2 transition in the three complexes mirrors the degree of polarisation of the ketone CO bond.
Wolf scat detection dog improves wolf genetic monitoring in new French colonized areas

Abstract. A detection dog and handler team were used to recover scats in areas newly colonized by wolves outside the Alpine mountains of France between October 2018 and May 2019. Survey areas were classified as occupied by a resident wolf pack (WP) or dispersers (no-WP). The efficiency of monitoring by a targeted dog-handler team was compared to opportunistic monitoring by trained observers. Use of the detection dog allowed up to 99.6% time savings relative to monitoring by trained observers. Wolf scats found by the dog represented 82.1% of genetically confirmed samples in the 12 sample units (each being 10 × 10 km) monitored by both trained observers and the dog-handler team. Occupancy modelling was used to estimate wolf detection probabilities. Ten kilometres of survey with the dog were required to reach a 98% detection probability in WP territories and 20 km to reach 96% in no-WP areas. By contrast, two years of opportunistic monitoring by trained observers were required to obtain a 90% and 76% probability of detecting wolves in WP and no-WP areas, respectively. The use of the detection dog via dog-team surveys greatly increased the collection of viable samples for genetic analysis and individual genotype identification. Our study offers further confirmation that dog-handler teams can be very effective at locating scats from target carnivores, to supplement or complement human search efforts.
The challenges of positioning a national academic journal. The case of Recherche et Applications en Marketing

Recherche et Applications en Marketing was created in 1986 and quickly became a benchmark academic journal among the francophone community. While it is now facing a decisive period during which the sustainability of its existence requires broadening its readership to the international sphere, being published in English is necessary but not sufficient to stand out in a landscape that already has many general journals. The need to find an axis of differentiation while respecting the dominant scientific formalism can lead to favouring, in a given context, the most relevant and precise definition (and therefore the most valid measure) of the fundamental constructs that structure a field of research.
Juvenile Probation Supervision Contacts in a Reforming State: Rise of the Street-Level Expert?

We examined juvenile probation officers’ use of evidence-based principles in routine supervision contacts in five counties of a reforming state, focusing on relationship quality, attention to criminogenic needs, and the use of structuring activities. We did this using ethnographic observations of 112 routine supervision contacts, supplemented by qualitative interviews and a practitioner survey. Analysis showed officers typically applied some evidence-based principles in supervision meetings, though encounters varied in their focus on rehabilitation, and whether rehabilitative work used specialized techniques. Variations were shaped by client circumstances and meeting contexts. They also reflected officers’ affinity for specialized approaches, with evidence suggesting the existence of a group of “experts” within the officer population committed to using specialized techniques. The presence of experts was related, in part, to offices’ leadership, organizational practices, and history with evidence-based reforms. Findings offer cautious optimism about the prospects for mainstreaming these evidence-based principles within community corrections agencies.
Platinum Metal Complexes of Salicyladehyde Semicarbazone

Abstract Complexes of Rh(III), Ir(III), Ru(III), Pd(II) and Pt(II) with salicylaldehyde semicarbazone have been prepared and characterized by elemental analysis, conductance measurements, magnetic moments, i.r. and electronic spectral studies. Complexes of Rh(III), Ir(III) and Ru(III) are six coordinate octahedral while Pd(II) and Pt(II) complexes are square planar.
Simplifying low-level GPU programming with GAS

Many low-level optimizations for NVIDIA GPU can only be implemented in native hardware assembly (SASS). However, programming in SASS is unproductive and not portable. To simplify low-level GPU programming, we present GAS (Gpu ASsembly), a PTX-like language that provides a stable instruction set across hardware architectures while giving programmers a low-level control of code execution. We demonstrate that GAS can be used with ease for low-level benchmarking and performance tuning in the context of Tensor Core HGEMM.
ScalaBFS: A Scalable BFS Accelerator on FPGA-HBM Platform

High Bandwidth Memory (HBM) provides massive aggregated memory bandwidth by exposing multiple memory channels to the processing units. To achieve high performance, an accelerator built on top of an FPGA configured with HBM (i.e., FPGA-HBM platform) needs to scale its performance according to the available memory channels. In this paper, we propose an accelerator for BFS (Breadth-First Search), named as ScalaBFS, which decouples memory accessing from processing to scale its performance with available HBM memory channels. Moreover, by configuring each HBM memory channel with multiple processing elements, ScalaBFS sufficiently exploits the memory bandwidth of HBM. We implement the prototype system of ScalaBFS and conduct BFS in both real-world and synthetic scale-free graphs on Xilinx Alveo U280 Data Center Accelerator card (real hardware). The experimental results show that ScalaBFS scales its performance almost linearly according to the available memory pseudo channels (PCs) from the HBM2 subsystem of U280. By fully using the 32 PCs and building 64 processing elements (PEs) on U280, ScalaBFS achieves a performance up to 19.7 GTEPS (Giga Traversed Edges Per Second). When conducting BFS in sparse real-world graphs, ScalaBFS achieves equivalent GTEPS to Gunrock running on the state-of-art Nvidia V100 GPU that features 64-PC HBM2 (twice memory bandwidth than U280).
Efficiently reclaiming memory in concurrent search data structures while bounding wasted memory

Nonblocking data structures face a safe memory reclamation (SMR) problem. In these algorithms, a node removed from the data structure cannot be reclaimed (freed) immediately, as other threads may be about to access it. The goal of an SMR scheme is to minimize the number of removed nodes that cannot be reclaimed---called wasted memory---while imposing low run-time overhead. It is also desirable for an SMR scheme to be self-contained and not require specific OS features. No existing self-contained SMR scheme can guarantee a predetermined bound on wasted memory without imposing significant run-time overhead. In this paper, we introduce margin pointers (MP), the first nonblocking, self-contained SMR scheme featuring both predetermined bounded wasted memory and low run-time overhead. MP targets search data structures, such as binary trees and skip lists, which are important SMR clients and also victims of its high overhead. MP's novelty lies in its protecting logical subsets of the data structure from being reclaimed, as opposed to previous work, which protects physical locations (explicit nodes).
Demystifying the Memory System of Modern Datacenter FPGAs for Software Programmers through Microbenchmarking

With the public availability of FPGAs from major cloud service providers like AWS, Alibaba, and Nimbix, hardware and software developers can now easily access FPGA platforms. However, it is nontrivial to develop efficient FPGA accelerators, especially for software programmers who use high-level synthesis (HLS). The major goal of this paper is to figure out how to efficiently access the memory system of modern datacenter FPGAs in HLS-based accelerator designs. This is especially important for memory-bound applications; for example, a naive accelerator design only utilizes less than 5% of the available off-chip memory bandwidth. To achieve our goal, we first identify a comprehensive set of factors that affect the memory bandwidth, including 1) the number of concurrent memory access ports, 2) the data width of each port, 3) the maximum burst access length for each port, and 4) the size of consecutive data accesses. Then we carefully design a set of HLS-based microbenchmarks to quantitatively evaluate the performance of the Xilinx Alveo U200 and U280 FPGA memory systems when changing those affecting factors, and provide insights into efficient memory access in HLS-based accelerator designs. To demonstrate the usefulness of our insights, we also conduct two case studies to accelerate the widely used K-nearest neighbors (KNN) and sparse matrix-vector multiplication (SpMV) algorithms. Compared to the baseline designs, optimized designs leveraging our insights achieve about 3.5x and 8.5x speedups for the KNN and SpMV accelerators.
OrcGC: automatic lock-free memory reclamation

Dynamic lock-free data structures require a memory reclamation scheme with a similar progress. Until today, lock-free schemes are applied to data structures on a case-by-case basis, often with algorithm modifications to the data structure. In this paper we introduce two new lock-free reclamation schemes, one manual and the other automatic with user annotated types. The manual reclamation scheme, named pass-the-pointer (PTP), has lock-free progress and a bound on the number of unreclaimed objects that is linear with the number of threads. The automatic lock-free memory reclamation scheme, which we named OrcGC, uses PTP and object reference counting to automatically detect when to protect and when to de-allocate an object. OrcGC has a linear bound on memory usage and can be used with any allocator. We propose a new methodology that utilizes OrcGC to provide lock-free memory reclamation to a data structure. We conducted a performance evaluation on two machines, an Intel and an AMD, applying PTP and OrcGC to several lock-free data structures, providing lock-free memory reclamation where before there was none. On the Intel machine we saw no significant performance impact, while on AMD we observed a worst-case performance drop below 50%.
Efficient algorithms for persistent transactional memory

Durable techniques coupled with transactional semantics provide to application developers the guarantee that data is saved consistently in persistent memory (PM), even in the event of a non-corrupting failure. Persistence fences and flush instructions are known to have a significant impact on the throughput of persistent transactions. In this paper we explore different trade-offs in terms of memory usage vs. number of fences and flushes. We present two new algorithms, named Trinity and Quadra, for durable transactions on PM and implement each of them in the form of a user-level library persistent transactional memory (PTM). Quadra achieves the lower bound with respect to the number of persistence fences and executes one flush instruction per modified cache line. Trinity can be easily combined with concurrency control techniques based on fine grain locking, and we have integrated it with our TL2 adaptation, with eager locking and write-through update strategy. Moreover, the combination of Trinity and TL2 into a PTM provides good scalability for data structures and workloads with a disjoint access pattern. We used this disjoint PTM to implement a key-value (KV) store with durable linearizable transactions. When compared with previous work, our TL2 KV store provides better throughput in nearly all experiments.