Miracle-dz/UniFAR-FTUs huggingface dataset:
nap: A molecular dynamics package with parameter-optimization programs for classical and machine-learning potentials

The nap is a package for molecular dynamics (MD) simulation consisting of an MD program ( pmd ) that can perform large-scale simulation using a spatial-decomposition technique and two parameter-optimization programs: one for classical (CL) potentials ( fp.py ) and another for machine-learning (ML) potentials ( fitpot ). Since the numbers of parameters to be optimized are much different between CL and ML potentials, optimization approaches for them are also different; meta-heuristic global minimum-search algorithms for the CL potentials, in which the numbers of parameters are usually much less than one hundred, and gradient-based methods for the ML potentials. The parameters of CL potentials can be optimized to any target quantity that can be computed using the potentials since meta-heuristic methods do not require the derivatives of the quantity with respect to parameters. On the other hand, ML-potential parameters can be optimized to only energies, forces on atoms and stress components of reference systems, mainly because gradient-based methods require the derivatives of other quantities with respect to parameters, and the analytical derivatives and the coding of them are usually painful and sometimes impossible. Potentials can be used in combination with any other potential, such as pair and angular potentials, short-range and long-range potentials, CL and ML potentials. With using the nap package, users can perform MD simulation of solid-state materials with the choice of different levels of complexity (CL or ML) by creating interatomic potentials optimized to quantum-mechanical calculation data even if no potential is available.
Terpolymer polyrotaxanes: a promising supramolecular system as electron-transporting materials for optoelectronics

Optical, electrochemical and surface-morphological properties of three terpolymer polyrotaxanes (1a, 1b and 1c) composed of 2,7-dibromo-9,9-dicyanomethylenefluorene encapsulated into γ-cyclodextrin (γCD), β- or γ-persilylated cyclodextrin (PS-γCD, PS-γCD) cavities (acceptor) and 4,4′-dibromo-4′′-methyltriphenylamine (donor) randomly distributed into 9,9-dioctylfluorene conjugated chains have been evaluated and compared to those of the reference 1. The role of the encapsulation on the thermal stability, solubility, film forming ability and transparency was also investigated. High fluorescence efficiency, almost identical normalized absorbance maximum in solution and solid-states of 1a, 1b and 1c provides the lower aggregation tendency. The fluorescence lifetimes (τ) of 1a, 1b and 1c follow a mono-exponential decay with a value τ = 1.11, 1.03 and 1.14 ns, compared with the neat 1, where a bi-exponential decay was identified. AFM studies reveal a smooth and homogenous surface morphology for polyrotaxanes than that of the reference. The electrochemical data provided that the investigated compounds exhibited n- and p-doping processes. The HOMO/LUMO energy levels 1a, 1b, 1c and 1 and in combination with the work function of anodic ITO glass substrates coated with poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) (-5.2 eV) and cathodic Ca (-2.8 eV) or Al (-2.2 eV) indicate that the compounds are electrochemically accessible as electron-transporting materials.
Fast and robust superpixel generation method

: Superpixel segmentation approach, as a preprocessing step in computer vision tasks, groups pixels into perceptually coherence atomic regions to replace the pixel grid in images and reduce the primitives and redundancy of subsequent works. In this study, the authors proposed a fast and robust superpixel generation method based on non-iterative framework with the constraint of linear path. They collected neighbouring pixels as the initial superpixels one by one in the conventional order at first. To make the superpixels attach to the most object boundaries well and robust to noise, they defined a new distance measurement between pixels and superpixel seeds by considering the colour difference of pixels in the neighbourhood and along the linear path from the pixel to the seed. Meanwhile, they proposed a new way to set parameters adaptively based on the intrinsic quality of images. Then, they refined the initial superpixels by merging the smallest ones until the number of superpixel meets the expectation. The experimental results on clean and noisy images demonstrate that the proposed method is effective and presents a competitive performance in computational efficiency with the state-of-the-art real-time method.
Improved phase curvature autofocus for stripmap synthetic aperture radar imaging

: Based on the theory of phase curvature autofocus (PCA) on stripmap synthetic aperture radar (SAR), an improved algorithm for increasing the accuracy of phase error compensation is presented in this study. PCA method was proposed to extend the phase gradient autofocus method for SAR systems in stripmap mode. The main problems concerned with the traditional PCA algorithm are related to selecting candidates in the image for phase error estimation, windowing, estimation procedure, and range shift due to the phase error. In this study, the modification of traditional PCA algorithm has been performed in different steps including the following: improving range-compressed data, prominent points extraction, adaptive windowing, weighted maximum likelihood for phase error estimation, improving phase error result, range shift compensation, and determining the condition to end the iterations. Real data experiments demonstrate the success of the proposed autofocus method, which is applied to the stretched-based pulsed mode SAR data set in the absence of highly accurate inertial navigation units.
Synthesis and photocatalytic studies of TiO2-clinoptilolite on spent caustic wastewater treatment

ABSTRACT Mixed spent caustic is an industrial wastewater that is generated from oil refineries and olefin units. In this investigation, the TiO2 film was loaded with Clinoptilolite for preparing TiO2-clinoptilolite photocatalyst. In order to characterize the surface of composite and its microstructure, scanning electron microscopy (SEM) and powder x-ray diffraction (XRD) have been used. Subsequently, this photocatalyst is utilized for the degradation of spent caustic wastewater to determine the photocatalytic efficiency of TiO2-clinophotocatalyst. Then the photocatalytic degradation of chemical oxygen demand (COD) in spent caustic wastewater has been modeled using the design of experiment method. This procedure was performed in two ways: in the presence of an oxidant agent (H2O2) and by minimizing the amount of oxidant. The results show that the maximum degradation efficiency of TiO2-clinophotocatalyst is 74.3% and 77.3% under the condition of applying limitation and without concerning limitation for the presence of oxidant, respectively.
Microbloggers' interest inference using a subgraph stream

Inferring user interest over large-scale microblogs have attracted much attention in recent years. However, the emergence of the massive data, dynamic change of information and persistence of microblogs pose challenges to interest inference. Most of the existing approaches rarely take into account the combination of these microbloggers’ characteristics within the model, which may incur information loss with nontrivial magnitude in real-time extraction of user interest and massive social data processing. To address these problems, in this paper, we propose a novel User-Networked Interest Topic Extraction in the form of Subgraph Stream (UNITE_SS) for microbloggers’ interest inference. To be specific, we develop several strategies for the construction of subgraph stream to select the better strategy for user interest inference. Moreover, the information of microblogs in each subgraph is utilized to obtain a real-time and effective interest for microbloggers. The experimental evaluation on a large dataset from Sina Weibo, one of the most popular microblogs in China, demonstrates that the proposed approach outperforms the state-of-the-art baselines in terms of precision, mean reciprocal rank (MRR) as well as runtime from the effectiveness and efficiency perspectives.
ropenblas: Download, Compile and Link OpenBLAS Library with R

The ropenblas package provides improved performance on GNU/Linux systems and allows for passing additional compilation flags for more technical users. Through the ropenblas() and rcompiler() functions, the user will be able to compile and link the GNU/Linux distribution R language with the OpenBLAS library, all within R and in a very simple fashion. It works for all GNU/Linux distributions. Linking the OpenBLAS library to R brings better computational performance to the language in the most diverse algebraic operations commonly used in areas such as statistics, data science, and machine learning.
The Impact of the COVID-19 outbreak on climate change and air quality: four country case studies

Non-technical summary To decrease the negative impacts of the coronavirus outbreak on human health, governments have implemented wide-ranging control measures. Moreover, they were urged to tackle a new challenge in energy policies to supply a new form of demand derived from new lifestyles of citizens and different energy consumption patterns. This article investigates the impacts of these changes on climate change and human health (due to air pollution) as a challenge for both citizens and governments in four countries: Colombia, France, the Netherlands, and Portugal. Technical summary The emergence of coronavirus disease 2019 (COVID-19) pandemic has been associated with global challenges in both energy supply and demand. Numerous articles have discussed the potential benefits of COVID-19 for our planet to mitigate greenhouse gas (GHG) emissions and air pollutants. By bringing the emissions from the energy production together with the air quality indicators, this article studies the impact on climate change and human health due to the COVID-19 pandemic, and the consequent changes in energy policies of governments as well as lifestyles in different societies. This study shows that in spite of having a reduction, the GHG emissions might go back to previous or higher levels if governments do not see this pandemic as an opportunity to promote the use of renewable energies, which are becoming cheaper than non-renewables. Additionally, lower energy demand and less anthropogenic activities do not necessarily result in lower GHG emissions from energy production. Our results highlight the need for revising the policies and decisions of both governments and citizens, as temporary reductions in the levels of energy demand and air pollutants can easily be counterbalanced by adverse effects, known as the ‘rebound effect. ’ Social media summary How did the changes in energy consumption and production due to COVID-19 affect climate change and human health in different countries?
Measurement of thermal neutron capture cross section and resonance integral of the 129I(n, γ)130I reaction

To obtain fundamental data for research on the transmutation of nuclear wastes, the thermal neutron cross section and the resonance integral of the 129I(n, γ)130I reaction have been measured using an activation method. The neutron cross sections for the formation of the ground (5+) state and the isomeric (2+) state of 130I were measured separately. Six 129I targets were irradiated for 10 min with thermal reactor neutrons; three of them containing 2.55- 2.61 kBq of 129I were irradiated within a Cd capsule, and the other three targets containing 259–261 Bq of 129I were irradiated without it. The Co/Al and Au/Al alloy wires were used to monitor the neutron flux and the fraction of the epithermal part (Westcott's epithermal index). The gamma-ray spectra from the irradiated samples were measured with a Ge detector. The thermal neutron capture cross section (the 2,200 m/s neutron cross section) and the resonance integral of the 129I(n, 7)130I reaction were determined to be 12.5±0.5b and 15.6±0.7b for the format.
Migration of Stabilizers from Polypropylene into Simulated Food

ABSTRACT This study has investigated the migration of stabilizers from three polypropylene materials: a polypropylene homopolymer, a polypropylene block copolymer, and a polypropylene random copolymer in 10% ethanol, 3% acetic acid, 20% ethanol, 50% ethanol, and isooctane according to Regulation (EU) No. 10/2011. Measurements were performed at 20, 40, and 70°C and migration was evaluated from 10 min to 10 days. Measurements were performed by high-performance liquid chromatography (HPLC) with external calibration. The HPLC method provided high correlation coefficients, good precision, good accuracy, and suitable reproducibility. Diffusion coefficients for stabilizers were obtained using a rigorous model based on Fick’s second law and the values were between 6.1 × 10−13 and 3.8 × 10−9 cm2 s−1. By applying an Arrhenius-type equation to the diffusion coefficients, an estimation of activation energy of the diffusion was obtained. The activation energies were from 39.97 to 98.75 kJ mol−1 for the stabilizers. The results indicate that the polypropylene material structure influenced the migration rate, which decreased in the order of the increasing crystallinity in the materials. The diffusion coefficients for stabilizers in the polypropylene random copolymer were higher than in the polypropylene block copolymer and polypropylene homopolymer. The random polypropylene copolymer had the lowest activation energy. These results show that a higher diffusion coefficient indicates a higher migration rate, and a system with a lower activation energy allows more migration.
From Posting to Voting: The Effects of Political Competition on Online Political Engagement*

How does living in a battleground state during a presidential election affect an individual’s political engagement? We utilize a unique collection of 113 million Facebook status updates to compare users’ political discussion during the 2008 election. “Battleground” state users are significantly more likely to discuss politics in the campaign season than are users in uncompetitive “blackout” states. Posting a political status update—a form of day-to-day engagement with politics—mediates ∼20 percent of the relationship between exposure to political competition and self-reported voter turnout. This paper is among the first to use a massive quantity of social media data to explain the microfoundations of how people think, feel, and act on a daily basis in response to their political environment.
Synthesis of 3–aryl 3–hydroxyisoindolinones by the Addition of Grignard and Organolithium Reagents to Phthalimides

DOI: 10.2174/1385272821666170222100150 Abstract: Background: The 3-substituted 3-hydroxyisoindolinone motif is common to a variety of compounds with potent biological activities. In recent years, they have also been increasingly used as substrates in various asymmetric transformations. Current methods for their preparation either do not tolerate wide range of functional groups, or yield 3–hydroxyisoindolinones as N–substituted products, which makes them inapplicable as substrates for the asymmetric transformations.
Studies on anthraquinone constituents in Rheum sublanceolatum

Object To study the anthraquinone constituents in rhizoma and radix of Rheum sublanceolatum C Y Cheng et T C Kao Methods The constituents were isolated through column chromatography, and their structures elucidated through physicochemical and spectral analysis Results 6 anthraquinones were isolated and identified as chrysophanol (Ⅰ); physcion (Ⅱ); emodin (Ⅲ); emodin 8 O β D glucopyranoside (Ⅳ); aloe emodin 8 O β D glucopyranoside (Ⅴ) and citreorosein (Ⅵ) Conclusion All these compounds were isolated from R sublanceolatum for the first time
Theory of Low-Temperature Hall Effect in Electron-Doped Cuprates

A mean field calculation of the $T\to 0$ limit of the Hall conductance of electron-doped cuprates such as $Pr_{2-x}Ce_xCuO_{4+\delta}$ is presented. The data are found to be qualitatively consistent with the reconstruction of the Fermi surface expected upon density wave ordering. The magnitude of the density wave gap is found to be large. The Hall resistance exhibits a nonanalyticity at the quantum critical point for density wave ordering, but the amplitude of the anomaly is found to be unobservably small. The quantum critical contribution to $R_H(B)$ is determined. Quantitative discrepancies between calculation and data remain, suggesting that the experimental doping is not identical to the $Ce$ concentration $x$.
A diachronic account of phonological unnaturalness*

Norwegian retroflexion exhibits some phonetic properties that do not seem to ‘make sense’. In Standard East Norwegian, an alveolar /ɾ/ causes a following alveolar coronal to become postalveolar, and in the Frogner and Arendal dialects of Norwegian, the same postalveolarisation process is triggered by a uvular /ʁ/. Comparative analyses of Norwegian dialects reveal that these properties are the results of historical changes and phonological diffusion across dialects. Theories attempting to analyse Norwegian retroflexion as phonetically ‘natural’ can neither fully account for these properties of Norwegian retroflexion nor capture the typological generalisations found across Norwegian dialects.
Maternal grief

The purpose of the present study was to analyse maternal grief and coping with grief following the death of a child aged under 7 years. The aim was to obtain information to understand mothers' grief, in order to support them after the death of their child. Data were collected through surveys (n = 91). The questionnaire used contained an existing grief reactions checklist and open-ended questions. The data were analysed using a two-way analysis of variance, cross-tabulation and content analysis. The results indicate that the mother's grief was associated with the time elapsed since the child's death. The grief was also associated with the mother's age so that older mothers tended to display more grief reactions of a certain kind (detachment and disorganization) than younger mothers. Younger mothers experienced more personal growth than older ones. The child's age at death was associated with more disorganization among mothers if the child had been aged over 1 year at the time of death. The number of children was also associated with the mother's grief. Mothers displayed more detachment if there were other children in the family than if the child had been an only child.
Theoretical study of the adsorption of Cs, Cs+, I, I−, and CsI on C60 fullerene

ABSTRACT Theoretical investigation for the adsorption of the cesium atom (Cs), the cesium iodide molecule (CsI), the iodine atom (I), the cesium cation (Cs+), and the iodide anion (I−) onto the surface of a single fullerene molecule (C60) are reported. A hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) is employed. The adsorption energies, i.e., the opposite of enthalpy change through adsorption, are calculated to be 143, 12, 9, 46, and 49 kJ mol−1 for Cs, CsI, I, Cs+, and I−, respectively. The equilibrium constant for Cs is calculated to be 7×103 atm−1 at the temperature of 1000 K and is seven orders of magnitude higher than that for CsI, indicating that the C60 molecule adsorb the Cs atom highly selectively against the CsI molecule.
Influence of Methyl Eugenol Diluted with Oleic Acid as Lure for the Peach Fruit Fly (PFF) Males, Bactrocera zonata (Saunders) under Filed Conditions

The efficiency of methyl eugenol diluted with oleic acid was evaluated against the peach fruit fly, Bactrocera zonata(Saunders) in guava and mandarin orchards. Four concentrations (98, 75, 50 and 25 %) weretested by using yellow Jackson trap. The obtained results indicated that B. zonata males showed different degrees of attractancy for the different tested concentrations in both orchards.In guava orchards, methyl eugenol attracted the highest numbers of B. zonata males at a concentration of 75% followed by 98, 50 and 25% with a general mean of 74.8, 66.37, 51.49 and 29.52 individuals/trap / week, respectively. Also, in mandarin the concentration of75% exhibited the highest attractiveness (19.05) for PFF males, while the concentration of 50% ranked the second group and recorded the moderate level of attractiveness (14.47) followed by 25% (11.78) and 98% (10.68individuals/trap / week) . The regression of the attractiveness of each tested concentration to PFF males over 70 days in guava and mandarin orchards revealed that the potentiality of the tested varied according to the concentration used. However, the efficiency of methyl eugenol at 75% concentration slightly decreased by the time in comparison with other tested concentrations in both orchards.
Analysis of Bioactive Compounds in Some Marine Seaweeds along the Coastline of Bandar Abbas, Iran

Applications of seaweeds as food ingredients and bioactive compounds are increasing these days. Many of seaweeds have to be evaluated for these purposes. This study investigated the biological activities of organic extracts of four green and a red macroalgae collected from the coast of Bandar Abbas, Iran. After species identification, the bioactivities of seaweeds have been studied by antioxidant assay (Ferric reducing power and total antioxidant capacity), total phenolic and flavonoid contents, antibacterial activity, and brine shrimp cytotoxicity activity on model organism, Artemia salina (Linnaeus, 1758) and Artemia franciscana (Kellogg, 1906) were anaysed. The results revealed the most effective algal extracts by maximum antioxidant capacity were recorded using methanol extracts of Ulva intestinalis Linnaeus 1753, and Ulva clathrata (Roth) C. Agardh 1811. In addition, the highest content of total phenolic content was recorded by green seaweeds. While, the highest flavonoid content was obtained from Gracilariopsis persica Bellorin, Sohrabipour & E.C. Oliveira. Most extracts showed significant antibacterial effects, with disk diffusion method. Among the various extracts, the n-hexane extract was found the highest zone of inhibition against analyzed pathogenic bacteria. U. intestinalis and U. clathrate have a better antimicrobial activity and are a potential source of antimicrobial compounds. Further, we found a best toxic effect to A. salina in n-hexane extract of G. persica, LC50 =125 μg/ml. Generally, the findings can be introduced the green seaweeds as priority species for biological properties and can be subject of isolation of the natural antimicrobials.
Nearly tight Trotterization of correlated electrons

We consider simulating quantum systems on digital quantum computers. We show that the performance of quantum simulation can be improved by simultaneously exploiting the commutativity of Hamiltonian, the sparsity of interactions, and the prior knowledge of initial state. We achieve this using Trotterization for a class of correlated electrons that encompasses various physical systems, including the plane-wave-basis electronic structure and the Fermi-Hubbard model. We estimate the simulation error by taking the transition amplitude of nested commutators of Hamiltonian terms within the η-electron manifold. We develop multiple techniques for bounding the transition amplitude and the expectation of general fermionic operators, which may be of independent interest. We show that it suffices to use O ( n η2/3 + nη ) gates to simulate electronic structure in the plane-wave basis with n spin orbitals and η electrons up to a negligible factor, improving the best previous result in second quantization while outperforming the first-quantized simulation when η = Ω ( √ n). We also obtain an improvement for simulating the Fermi-Hubbard model. We construct concrete examples for which our bounds are almost saturated, giving a nearly tight Trotterization of correlated electrons.