Miracle-dz/UniFAR-FTUs huggingface dataset:
Are orbital-resolved shared-electron distribution indices and Cioslowski covalent bond orders useful for molecules?

Values of a delocalisation index that is also known as the shared-electron distribution index can be resolved into contributions from individual domain-averaged Fermi hole functions. In order to assess the utility of this approach, as well as of the partitioning of Cioslowski covalent bond orders into contributions associated with individual localised natural orbitals, results are examined for three molecular test cases: HeH and Be2 are considered for short nuclear separations, for which these systems are demonstrably not bound, and the σ framework of N2 near its equilibrium geometry is examined.
The influence of optical water type on the diurnal response of the upper ocean

The effect of optical water characteristics upon the diurnal variability of upper ocean temperatures and heat content has been studied. A second moment turbulent closure scheme was employed for the simulations. Realistic thermal forcing as well as uniform and time varying wind stresses were used for boundary conditions. The diurnal amplitude in sea surface temperature and long term changes in heat content are strongly influenced by water type for constant wind speeds up to 6 m s -1 . The phasing of time-dependent wind stresses can lead to enhanced diurnal sea surface temperature amplitudes (e.g. solar insolation 12 hours out of phase with maximum wind stress). Long term trends in heat content, however, are nearly independent of phase. The results of the simulations are consistent with the range of reported observations. The present work suggests that variability in biological productivity and consequent variations in the optical properties of seawater may be important for realistic modelling of upper ocean structure and climate. DOI: 10.1111/j.1600-0889.1983. tb00018.x
An Evaluation of Algorithmic Debugger Implementations 1

Algorithmic debugging is a semi-automatic debugging technique which is based on the answers of an oracle (usually the programmer) to a series of questions generated automatically by the algorithmic debugger. The technique typically traverses a record of the execution(cid:22)the so-called execution tree(cid:22)which only captures the declarative aspects of the execution and hides operational details. In this work we review and compare the most important algorithmic debuggers of di(cid:27)erent programming paradigms. In the study we analyze the features incorporated by current algorithmic debuggers, and we identify some features not supported yet by any debugger. We then compare all the debuggers giving rise to a map of the state of the practice in algorithmic debugging.
International Journal of Social Science and Economic Research

The Early School Leaving phenomenon (ESL) can have significant negative effects on those persons who have not completed the compulsory education of their country. In order to deal directly with this phenomenon, the EU members states (including Greece) follow goals in order to reduce its rates. In the present article a primary research was conducted using questionnaires in order to gather and present the opinions from a sample of 70 teachers, including among them four school directors and one school consultant. The study took into consideration also the current Greek economic crisis. The main solution that sample participants propose is that of the “Mathiteia” courses which allow students to extend their education for one more year, while at the same time being employed.
The Synthesis of Chiral Phosphorus Ligands for use in Homogeneous Metal Catalysis

Recent developments in the synthesis of chiral phosphorus ligands are summarized. Main emphasis is given to the multitude of protocols for their synthesis starting from compounds of the chiral pool or by using other easily available chiral starting materials. Besides mono‐ and bidentate P‐ligands hybrid ligands bearing N, O, or olefinic groups as second ligating units are addressed. The syntheses of new P‐chirogenic ligands, as well as ligands with supramolecular structures are likewise reviewed. In appropriate cases structures of related privileged ligands are given for comparison. When available, the efficiency of the new ligands for metal catalyzed reactions are briefly assessed.
Preparation and hydrogen storage capacity of templated and activated carbons nanocast from commercially available zeolitic imidazolate framework

A commercially available zeolitic imidazolate framework (ZIF), namely Basolite Z1200 (BASF), has been used as template for nanocasting of highly microporous ZIF-templated carbon. The “hard template carbonization technique” consists of liquid impregnation of furfuryl alcohol into the pores of the ZIF followed by polymerization and then carbonization during which the ZIF template is removed to generate the microporous carbon (90–95% microporosity) with a surface area of 900–1100 m2 g−1 and a pore volume of ca. 0.7 cm3 g−1. Chemical activation (with KOH at a relatively low temperature of 700 °C for 1 h and a carbon/KOH weight ratio of 1 : 4) of the ZIF-templated carbons increases their porosity by between 30 and 240% depending on their carbonization temperature, to achieve a surface area of up to 3200 m2 g−1 and a pore volume of 1.94 cm3 g−1. Despite the drastic increase in porosity, the activated ZIF-templated carbons retain significant microporosity with micropores contributing 80–90% of surface area and 60–70% of pore volume. This occurs because the activation process mainly enhances existing porosity rather than creating new larger pores. The activation enhances the hydrogen uptake capacity of the ZIF-templated carbons by between 25 and 140% from 2.6–3.1 wt% to the range 3.9–6.2 wt% (at −196 °C and 20 bar). The increase in hydrogen uptake after activation is closely related to rises in the micropore surface area and micropore volume rather than overall increase in porosity. Due to their microporous nature, the carbons exhibit high hydrogen storage density in the range 13.0–15.5 μmol H2 m−2, which is much higher than that of most high surface area activated carbons.
Effect of Audit Firm Tenure on Audit Quality of Listed Deposit Money Banks in Nigeria

The purpose of this study was to examine the effect of audit firm tenure on audit quality of listed deposit money banks in Nigeria. Binary logistic regression estimation technique was used to analyze the effect of audit firm tenure on audit quality of listed deposit money banks in Nigeria. The finding of the study reveals that the tenure of audit firms does not affect the audit quality of listed deposit money banks in Nigeria. The study recommends that there is need for the Central Bank of Nigeria and other regulatory bodies to look into the issue of audit firm tenure and its effect on audit quality in Nigeria, and review the policies on audit firm tenure. Further researches should also consider other variables that affect audit quality such as auditors’ independence.
Distribution of Polycyclic Aromatic Sulfur Heterocycles in Three Saudi Arabian Crude Oils as Determined by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

The distribution pattern of polycyclic sulfur aromatics was established in three Saudi Arabian crude oils using a combination of liquid chromatography on a bonded Pd(II) phase and Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry. The highest double bond equivalent (DBE) measured was 17 for the Arabian heavy crude oil and 14 for both Arabian medium and Arabian light crudes. The high DBE number indicates the presence of a large variety of parent ring systems; knowledge of them is important in the characterization of crudes with respect to their processing properties. A higher sulfur concentration was correlated with more alkyl carbons in the aromatic compounds and with a higher DBE. A representation of the mass spectral data in a pseudogram, a form that resembles a chromatogram, is introduced to facilitate the quick visual inspection and comparison of the mass spectral data.
Risk Behaviour on the Internet in the Context of Loneliness in Adolescents

The aim of this paper at the theoretical level was to characterize risk behaviour on the Internet including its forms. In the theoretical part of the paper, the authors clarified, among other things, the issue of loneliness and outlined the most common causes of loneliness. The authors defined loneliness from the viewpoint of adolescence as a developmental period. At the empirical level, the aim of the authors was to identify differences in the incidence of risk behaviour on the Internet in adolescents in terms of their socio-demographic characteristics. Another goal was to point out the correlations between risk behaviour on the Internet and loneliness.
Automated Framework for Unsupervised Counterfeit Integrated Circuit Detection by Physical Inspection

—Undetected counterfeit ICs, if incorporated in deployed systems, have far reaching, long lasting and some-times, devastating consequences for critical infrastructure and national security. Although physical inspection currently constitutes a promising way of identifying counterfeit ICs, the state-of-the-art techniques often require manual intervention by subject matter experts (SMEs). Automated image processing and analysis techniques for counterfeit IC detection can be employed, but are currently underexplored. Lack of sufﬁciently large counterfeit IC image datasets exacerbate the difﬁculties of intelligent image processing based counterfeit IC detection. In this paper, we propose a comprehensive, counterfeit IC detection methodology, which uses block-by-block analysis of IC images, and is capable of simultaneously identifying multiple external defects, while optionally employing defective IC image dataset. In the ﬁrst step, cluster analysis is performed to detect a cluster of probable counterfeit ICs. In the second optional step, if a cluster of defective ICs is detected, further image analysis is performed to identify the exact defect based on a standard counterfeit IC taxonomy. Our experiment explores mainly infra-red (IR) images of IC packages and our experimental results show that the proposed methodology has high detection accuracy.
STUDY OF BEHAVIORAL INTENTIONS AMONG CHINESE AND SOUTH KOREAN M-COMMERCE CONSUMERS

The usage of mobile phones and Internet around the world has grown nowadays, this is causing a continuous increase in adoption of M-commerce. Users’ intention of M-commerce can be considered through theoretical and practical understanding of factors which are m-commerce ubiquity, habits and others related to cultures and demography. Firstly, the availability of mobile phones and internet can support using M-commerce of consumers. This research uses ubiquity as a multidimensional construct and measure it through Immediacy, Portability, Continuity, Search-ability across China and South Korea. Current study attempts to fill out the research gap by considering to consumer behaviors in using M-ecommerce across China and South Korea through evaluating some more key factors that drive M-commerce such as perceived usefulness and perceived
Emotional Intelligence on Career Satisfaction

Emotional intelligence (EI) describes the ability, capacity, skill, or self-perceived ability to identify, assess, and manage the emotions of one’s self, of others, and of groups. People who possess a high degree of EI know themselves very well and are also able to sense the emotions of others. They are affable, resilient, and optimistic. There are positive associations between EI and career satisfaction (CS). For example, the literature showed satisfaction with work has demonstrated a considerable impact on success in life and in overall psychological wellbeing. Controlling our emotions and expressing it adequately can make a difference in business. Therefore, this paper reviews the influence of EI on CS. Data were collected using a questionnaire conducted on online entrepreneurs. The data were analyzed using SPSS Version 23 and Structural Equation Modeling (SmartPLS).
Investigation on Voltammetric Behavior of Camptothecin and Its Analytical Application

The voltammetric behavior of camptothecin (CPT) in Britton-Robinson (B-R) buffer solutions (pH 2.09–9.07) was studied by the means of linear sweep voltammetry (LSV), cyclic voltammetry (CV) and normal pulse voltammetry (NPV) at a hanging mercury drop electrode. In different pH range of B-R buffer solutions, CPT could cause three reduction waves. In B-R buffer solutions (pH 2.09–5.46), wave P1 yielded by CPT was a two-electron wave. Between pH 6.01 and 9.07, CPT could yield two reduction waves P2 and P3. In addition, the pure CPT obtained from camptotheca acumina grown only in China was determined by NPV, and a linear response was observed in the range of 2.0×10−3–4.0×10−2 mmol·L−1 with a 0.9991 correlation coefficient and a 8.0×10−4 mmol·L−1 detection limit for CPT.
Ternary composites of multi-wall carbon nanotubes, polyaniline, and noble-metal nanoparticles for potential applications in electrocatalysis

Multi-wall carbon nanotubes were coated with a conducting polymer, polyaniline phosphotungstate. Such composite structures have mixed electronic and proton conductivity, high surface area and porosity. These materials were decorated with catalytically-active noble metals — Pt, Pd, and Rh. Metal nanoparticles were uniformly distributed in the polymer matrix. Such ternary composites can be considered as electrode materials in sensors, electrolysers, supercapacitors, and especially in low-temperature fuel cells with a proton-conducting polymer membrane.
Trajectories of field emitted ions in 3D atom-probe

The improvement of the lateral resolution of 3D atom probe requires the ion trajectories to be determined accurately. For the first time, the atomic structure of the emitter (a sharp tip) and the gradual change of its topology during evaporation are taken into account. Atoms submitted to the highest field are removed one by one. Ion trajectories are then simulated step by step after each atom has been removed from the sample surface. The recurrent use of a simulation software (SIMION 3D) for each elemental step makes it possible to model the image transfer function of 3D atom-probe for a non-stationary shape of the emitter. This dynamic model, applied to atom probe data, is shown to correct for the major aberrations present at the centre of low-index poles. The well-known depleted zone present at the pole centre is shown to disappear using this model. An almost constant density of atoms is then observed over the entire analysis area. For the first time, a physical interpretation of these depleted zones is provided and confirmed through simulation and experiments.
Magnetic relaxation of iron nanoparticles

The magnetic relaxation of highly diluted monodisperse iron-based particles was measured between 10−5 and 104 s, for different temperatures and particle sizes. The decay over a very broad range of times indicated a distribution of energy barriers remained despite the narrow range of sizes. Many features of this decay could be explained using a percolation model of particles with weak dipolar interactions. However, this model did not predict the abrupt change in the decay rate at long times, which was observed for samples of both 8.0 and 5.5 nm particles below a threshold temperature.
Effect of pH on measurement of strong copper binding ligands in lakes

We investigated the effect of pH on Cu2+ binding by natural organic ligands in two New Zealand lakes on the South Island, New Zealand, using competitive ligand equilibration with salicylaldoxime and detection by cathodic stripping voltammetry. When the pH of a lakeߚwater sample was adjusted to different values in the range 6. 3ߚ8. 0, the conditional Cu2+ binding constant K" was found to increase, with a slope log K" versus pH of nearly 12, as would be expected for functional groups having a proton dissociation constant pKa > 9. In support of this, a comparison of log K" values measured on samples taken from surface and subsurface waters of two New Zealand alpine lakes over a 2ߚyr period showed a very similar log K"ߚpH dependence. These results imply that the functional group chemistry of strong Cu2+ߚbinding ligands in such lakes is relatively uniform and may involve phenolic OH groups. In Lake Hayes, the Cuߚbinding ligand concentration [L]T exceeded that of total dissolved Cu, [Cu]T at almost all times of the year and all depths. However, in Lake Manapouri, little evidence of Cuߚbinding ligand was observed during late summer in the mixed layer, which suggests a seasonal cycle in Cuߚbinding ligands that is perhaps driven by enhanced ultraviolet irradiation in summer or by seasonal changes in phytoplankton community structure. This may have important consequences for the toxicity of Cu2+ to organisms in these lakes during summer.
Alginate/protamine/silica hybrid capsules with ultrathin membranes for laccase immobilization

A novel type of core–shell capsules with ultrathin alginate/protamine/silica (APSi) hybrid membranes are successfully fabricated through a coextrusion minifluidic approach and a biosilicification method for immobilization of laccase. The ultrathin membranes were beneficial to the mass transfer across the capsule membranes, and the silica layer on the outer surface was efficient to inhibit the swelling of the capsule membranes. The immobilizing yield was considered to be 100% because all the enzyme molecules were encapsulated inside the capsules through the proposed method, and the laccase activity immobilized in APSi capsules was 61.8 mmol·g–1·min–1. The thermal, pH and storage stabilities of the immobilized laccase in APSi capsules were determined in comparison with free laccase. The stability of encapsulated laccase was significantly improved, which was as high as 67% after 20 days. The residual relative activity of encapsulated laccase remained 45% after 10 cycles. © 2012 American Institute of Chemical Engineers AIChE J, 59: 380–389, 2013
Potentiometric study of silver complexes with thiourea in acid media

Formation of silver complexes with thiourea in three different acids (perchloric, methanesulfonic, and sulfamic) was studied potentiometrically using modified Leden's method. It was established that, under conditions similar to the ones used for commercial electroplating of silver alloys, silver and thiourea form predominantly binuclear complexes Ag2tu n (n = 1–6). Calculated complex stability constants were similar in all cases suggesting that the acidity and the type of anion have little effect on the structure.
Multilevel Structure of Reinforcing Silica and Carbon

Using small-angle x-ray (SAXS), neutron (SANS), x-ray diffraction and light scattering, we study the structure of colloidal silica and carbon on length scales from 4 A < q-1 < 107 A where q is the magnitude of the scattering vector. These materials consist of primary particles of the order of 100 A, aggregated into micron-sized aggregates that in turn are agglomerated into 100 µ agglomerates. The diffraction data show that the primary particles in precipitated silica are composed of highly defective amorphous silica with little intermediate-range order (order on the scale of several bond distances). On the next level of morphology, primary particles arise by a complex nucleation process in which primordial nuclei briefly aggregate into rough particles that subsequently smooth out to become the seeds for the primaries. The primaries aggregate to strongly bonded clusters by a complex process involving kinetic growth, mechanical disintegration and restructuring. Finally, the small-angle scattering (SAS) data lead us to postulate that the aggregates cluster into porous, rough-surfaced, non-mass-fractal agglomerates that can be broken down to the more strongly bonded aggregates by application of shear. We find similar structure in pelletized carbon blacks. In this case we show a linear scaling relation between the primary and aggregate sizes. We attribute the scaling to mechanical processing that deforms the fractal aggregates down to the maximum size able to withstand the compaction stress. Finally, we rationalize the observed structure based on empirical optimization by filler suppliers and some recent theoretical ideas due to Witten, Rubenstein and Colby.
CVAUROC: Stata module to compute Cross-validated Area Under the Curve for ROC Analysis after Predictive Modelling for Binary Outcomes

Receiver operating characteristic (ROC) analysis is used for comparing predictive models, both in model selection and model evaluation. This method is often applied in clinical medicine and social science to assess the tradeoff between model sensitivity and specificity. After fitting a binary logistic regression model with a set of independent variables, the predictive performance of this set of variables - as assessed by the area under the curve (AUC) from a ROC curve - must be estimated for a sample (the 'test' sample) that is independent of the sample used to predict the dependent variable (the 'training' sample). An important aspect of predictive modeling (regardless of model type) is the ability of a model to generalize to new cases. Evaluating the predictive performance (AUC) of a set of independent variables using all cases from the original analysis sample tends to result in an overly optimistic estimate of predictive performance. K-fold cross-validation can be used to generate a more realistic estimate of predictive performance. To assess this ability in situations in which the number of observations is not very large, cross-validation and bootstrap strategies are useful. cvauroc implements k-fold cross-validation for the AUC for a binary outcome after fitting a logistic regression model, averaging the AUCs corresponding to each fold and bootstrapping the cross-validated AUC to obtain statistical inference.
Laser processing for thin film chalcogenide photovoltaics: a review and prospectus

Abstract. We review prior and on-going works in using laser annealing (LA) techniques in the development of chalcogenide-based [CdTe and Cu(In,Ga)(S,Se)2] solar cells. LA can achieve unique processing regimes as the wavelength and pulse duration can be chosen to selectively heat particular layers of a thin film solar cell or even particular regions within a single layer. Pulsed LA, in particular, can achieve non-steady-state conditions that allow for stoichiometry control by preferential evaporation, which has been utilized in CdTe solar cells to create Ohmic back contacts. Pulsed lasers have also been used with Cu(In,Ga)(S,Se)2 to improve device performance by surface-defect annealing as well as bulk deep-defect annealing. Continuous-wave LA shows promise for use as a replacement for furnace annealing as it almost instantaneously supplies heat to the absorbing film without wasting time or energy to bring the much thicker substrate to temperature. Optimizing and utilizing such a technology would allow production lines to increase throughput and thus manufacturing capacity. Lasers have also been used to create potentially low-cost chalcogenide thin films from precursors, which is also reviewed.