Miracle-dz/UniFAR-FTUs huggingface dataset:
Preparation and characterisation of mononuclear organoimido complexes of tungsten: X-ray crystal structures of [WCl4(NC6H4Me-p)(thf)], [P(CH2Ph)Ph3][WCl5(NC6H4Me-p)], and [WCl2(NPh)2(bipy)]

Some mononuclear organoimido complexes of WVI and WV have been prepared and the X-ray structures of [WCl4(NC6H4Me-p)(thf)](thf = tetrahydrofuran)(1) and [P(CH2Ph) Ph3][WCl5(NC6H4Me-p)](2) determined. In both species the octahedral WVI centre is strongly bound to the tolylimido group [W[graphic omitted]N 1.711(7) for (1) and 1.709(11)A for (2)] causing a bending down of the four equatorial W–Cl bonds [W–Cl 2.313(4)–2.349(6)A] and a lengthening of the trans bond [W–O 2.237(6), W–Cl 2.464(5)A]. The 14N and 15N n.m. r. spectra of the ethylimido compounds [WCl4(NEt)(thf)] and [P(CH2Ph)Ph3][WCl5(NEt)], and the t-butylimido compound [W(NBut)2(NHBut)2] have been obtained. From reactions of the binuclear bis(organoimido) complexes [{WCl2(NR)(NR′)(NH2R′)}2] with neutral ligands [PMe3 or 2,2′-bipyridyl (bipy)] the mononuclear bis(organoimido) complexes [WCl2(NR)(NR′)(PMe3)2] and [WCl2(NR)(NR′)(bipy)] were obtained. The X-ray crystal structure of [WCl2(NPh)2(bipy)] has been determined and the distorted octahedral structure comprises cis-phenylimido groups and trans-dichloro ligands with the bipy nitrogens trans to the imido nitrogens. The phenylimido ligands are equivalent with mean W[graphic omitted]N bond lengths of 1.775(14) and 1.782(14)A and mean W–N–C angles of 165.3(12) and 166.3(12)°.
Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics

A quantitative structure−property relationship (QSPR) treatment of the normal boiling points was performed for a structurally wide variety of organic compounds using the CODESSA (comprehensive descriptors for structural and statistical analysis) technique. A highly significant two-parameter correlation (R2 = 0.9544, s = 16.2 K) employs just two molecular parameters, a bulk cohesiveness descriptor, GI1/3, and the area-weighted surface charge of the hydrogen-bonding donor atom(s) in the molecule. A more refined QSPR model (with R2 = 0.9732 and s = 12.4 K) includes, in addition, the most negative atomic partial charge and the number of the chlorine atoms in the molecule. The four-parameter equation offers an average predicted error of 2.3% for a standard set of compounds with an average experimental error of 2.1%. The QSPR equations developed allow remarkably accurate predictions of the normal boiling points for a number of simple inorganic compounds, including water.
The influence of whistleblowing system toward fraud prevention

Purpose: This study aimed to determine the implementation of whistleblowing system and fraud prevention, and to find out how the whistleblowing system affects fraud prevention at the Jabar Banten Central Bank in Bandung. Research Methodology: This study used the explanatory method and simple linear regression analysis. The program used was SPSS Version 19.00. Results: The whistleblowing system affected fraud prevention by 54.3%. Limitation: The study is limited to the role of the whistleblowing system and fraud prevention. Contribution: The results of this study contribute to improving the application of the whistleblowing system and preventing fraud. Keywords: Whistleblowing system, Fraud prevention
Pseudocapacitive Contributions to Electrochemical Energy Storage in TiO2 (Anatase) Nanoparticles

The advantages in using nanostructured materials for electrochemical energy storage have largely focused on the benefits associated with short path lengths. In this paper, we consider another contribution, that of the capacitive effects, which become increasingly important at nanoscale dimensions. Nanocrystalline TiO2 (anatase) was studied over a dimensional regime where both capacitive and lithium intercalation processes contribute to the total stored charge. An analysis of the voltammetric sweep data was used to distinguish between the amount of charge stored by these two processes. At particle sizes below 10 nm, capacitive contributions became increasingly important, leading to greater amounts of total stored charge (gravimetrically normalized) with decreasing TiO2 particle size. The area normalized capacitance was determined to be well above 100 μF/cm2, confirming that the capacitive contribution was pseudocapacitive in nature. Moreover, reducing the particle size to the nanoscale regime led to faster.
Chemical Composition of The Essential Oils of Three Centaurea Species Growing Wild in Anatolia and Their Anticholinesterase Activities

Abstract This report represents the first study on the chemical composition of essential oil of endemic Centaurea lycopifolia. This report also represents the first study on the anticholinesterase activity of essential oils of C. lycopifolia, C. balsamita and C. iberica. Essential oils were obtained using a Clevenger apparatus by hydrodistillation from the whole parts of C. lycopifolia, C. balsamita and C. iberica. The essential oils composition of the plants were determined by GC-FID and GC-MS (gas chromatograph/mass spectrometry) analysis. The major component of the essential oils was identified as caryophyllene oxide (9.7 %) and spathulenol (7.3 %) for C. lycopifolia, α-selinene (8.5 %) and hexatriacontane (8.3 %) for C. balsamita and arachidic acid (25.3 %) and hexadecanoic acid (5.9 %) for C. iberica. The essential oils of three Centaurea species indicated moderate inhibitory effect against butyrylcholinesterase and acetylcholinesterase enzyme, at 200 µg/mL.
Avaliação de Três Cultivares de Panicum maximum Jacq. sob Pastejo: Composição Química e Digestibilidade da Forragem

A study was conducted to evaluate three cultivars of Panicum maximum Jacq. under rotational grazing for the nutritive value,where the estimates of crude protein, neutral detergent fiber, acid detergent fiber, lignin, cellulose, silica, and in vitro digestibility of the organic material were performed in samples of leaves and stems. Additional nitrogen was applied in cv. Tanzania at the end of the rainny season. Samples were taken in June, September, and October 1998 and in March 1999. Some differences among treatments were observed. In general, cv. Massai showed a lower nutritive value with lower crude protein and digestibility, and higher neutral detergent fiber, acid detergent fiber, and lignin, either in samples of leaves or in stems. Therefore, its utilization as a forage option should be based on other agronomic characteristics. The cv. Mombaca exhibited higher concentrations of silica and its nutritive value was not affected by nitrogen fertilization at the end of the rainny season, except for an increase in the percentage of crude protein and a reduction in the amount of lignin and silica in March. The nutritive value of the stems was inferior to the leaves. The nutritive value was highest in all treatments at the beginning of the rainny period.
PbSe nanocrystal shape development: oriented attachment at mild conditions and microwave assisted growth of nanocubes

PbSe nanocrystals have been synthesized by conventional hot injection process and also using microwave technique. For PbSe nanocrystals obtained via hot injection process at 160 °C, the quality of the interface between the isolated and purified nanocrystals, after removal of capping ligands, strongly depends on the structure and stoichiometry of the surface. High resolution transmission electron microscopy has been used to investigate the interface between size selected PbSe nanocrystals. Oriented attachment of nanocrystals is achieved by protonation of oleate capping ligands using wet methanol and subsequent solvent evaporation. The removal of oleate from the surface is monitored using infrared spectroscopy. The attachment between preformed PbSe NCs has taken place exclusively through the {100} facets of the rock-salt lattice. In contrast to other related observations, it is found that nanocrystals can also attach through adjacent {100} facets. We have also studied the shape evolution of cubic PbSe NCs during microwave synthesis using transmission electron microscopy. The formation of PbSe nanocubes is attributed to the higher growth rate in the {111} direction compared to that in the {100} direction.
Global Potentials for the Interaction between Rare Gases and Graphene-Based Surfaces: An Atom–Bond Pairwise Additive Representation

Global potentials for the physisorption of rare-gas atoms on graphene and graphite, amenable for a variety of dynamics simulations, are reported. An atom–bond pairwise additive form of the potential is used, where the interaction pairs, represented by proper analytical functions, are constituted by the Rg atom (Rg = He, Ne, Ar, Kr) and the C–C bonds of the graphene sheet(s). The parameters of the atom–bond pair potential, derived from the polarizability of the interacting partners, are fine-tuned, exploiting calculations of the prototypical Rg–coronene system using high-level electronic structure methods and large basis sets. The atom–graphene/graphite potential is further expanded in a Fourier series, and it is found that for an accurate representation of the interaction only a small number of corrugation terms need to be added to the laterally averaged potential. Furthermore, this corrugation part of the potential is both identical for Rg–graphene and Rg–graphite; in other words, inner layers of graphit.
HEAVY METAL AVAILABILITY IN PELARGONIUM HORTORUM RHIZOSPHERE: INTERACTIONS, UPTAKE AND PLANT ACCUMULATION

The rhizosphere is a key area for the plant metal uptake. We studied heavy metal availability in the rhizosphere and the bulk soil, the interactions between metal ions, and their effects on heavy metal uptake and accumulation by Pelargonium hortorums (geranium). A pot experiment with plants of geranium was conducted in a soil spiked with cadmium (Cd), chromium (Cr), copper (Cu), lead (Pb), nickel (Ni), and zinc (Zn) singly or in combinations. Bulk soils showed higher concentrations of extractable metals than rhizosphere soils, and metals accumulated preferentially in roots relative to aerial biomass. Regression analysis showed that soil extractable Cr, Ni and Pb were related (R2 = 0.90) to their concentration in plants, but there was no correlation between soil and plants for Cd, Cu, and Zn. Larger concentrations of metals were found when they were added in combinations rather than individually, and availability and uptake were directly related to the level of metals applied.
Biological Activity Investigation of Some Gymnosperm Plants Belong to Cycadales Order

People are known to utilize plants for treatment of many diseases. Cycadales are one of these ancient plants that contained different active constituents. Due to the lack of adequate research on Cycadales, we conducted this study. The current study investigated and compared different biological activities for four different plants. Cycas thouarsii, Cycas pectinata, Dioon spinulosum and Encephalartos laurentianus were tested for the first time for cytotoxic, antioxidant and antimicrobial activities. Dioon spinulosum displayed significant cytotoxic activity on VERO cell line that was higher than 5-Fluorouracil. D. spinulosum possessed the highest radical scavenging activity followed by Cycas thouarsii. D. spinulosum showed the highest protective activity against DNA damage which was higher than the positive control. D. spinulosum showed the highest antihemolytic antioxidant activity followed by Encephalartos laurentianus. D. spinulosum presented the highest antimicrobial activity among the tested plants. Most Cycadales tested plants especially D. spinulosum displayed significant biological activities that are promising for future drug discovery.
Disciplining Expectations and the Forward Guidance Puzzle

Forward guidance operates via the expectations formation process of the agents in the economy. In standard quantitative macroeconomic models, the expectations are unobserved state variables and little scrutiny is devoted to analysing the dynamic behaviour of these expectations. We show that the introduction of survey and financial market-based forecasts in the estimation of the model disciplines the expectations formation process in DSGE models. When the model-implied expectations are matched to observed expectations, the additional information of the forecasts restrains the agents’ expectations formation. We argue that the reduced volatility of the agents’ expectations dampens the model reactions to forward guidance shocks and improves the out-of-sample forecast accuracy of the model. Furthermore, we evaluate the case for introducing a discount factor as a reduced form proxy for a variety of microfounded approaches, proposed to mitigate the forward guidance puzzle. Once data on expectations is considered, the empirical support to introduce a discount factor dissipates. JEL Classification: C13, C52, E3, E47, E52
Biogeography of polychaete worms (Annelida) of the world

The global biogeography of polychaete worms has never been assessed previously. In the present study, we studied the world distribution patterns of polychaetes based on datasets obtained from the Global Biodiversity Information Facility, the Ocean Biogeographic Information System and our recently published checklist of Indonesian polychaete species. Polychaete biogeographic regions were visualized using ‘Infomap Bioregions’, and the latitudinal species richness gradient of the animals was examined using 3 metrics, i.e. alpha, gamma and estimated species richness (the last metric was adjusted for sampling bias). We identified 11 major polychaete biogeographic regions. The North Atlantic, Australia and Indonesia were the top 3 species-rich biogeographic regions in the world. The total number of polychaete species was higher in the southern hemisphere (~2100 species, 67 families) than in the northern hemisphere (~1800 species, 75 families) despite significantly more data in the latter (>500000 records compared to >26000 records). Contrary to the classical idea of a unimodal distribution pattern, the latitudinal gradient of polychaetes was generally bimodal with a pronounced dip north of the Equator (15°N). We suggest that the slightly higher peak of species richness in the southern (30°S) than in the northern (60°N) hemisphere reflects higher southern endemicities. These patterns are unlikely to be due to sampling bias but rather represent a natural phenomenon, and we found them most significantly correlated with sea temperature.
Properties of two‐component bimolecular and trimolecular chemical reaction systems

By a very simple argument we show that for chemical reaction mechanisms containing only bimolecular steps, which are open to a flow of matter so that there are only two time‐dependent concentrations (X and Y), the steady state is either a saddle point, a center, or a stable node or focus. For mechanisms containing trimolecular steps we identify two processes which can lead to instability: A + 2X → 3X, and 2X + Y → 3X. The autocatalytic step A + 2X → 3X, where A is maintained at constant concentration, is explosive and it is very hard, if not impossible, to obtain limit cycle oscillations based on such an instability though we give an interesting example of conservative oscillations in a mechanism containing this step. There already exists a well‐characterized mechanism admitting limit cycle oscillations which depend on the destabilizing self‐limiting autocatalytic step 2X + Y → 3X, and these results suggest that this is the simplest example of chemical limit cycle oscillations. When the chemical reactions.
Manipulating the Size and Dispersibility of Zerovalent Iron Nanoparticles by Use of Carboxymethyl Cellulose Stabilizers

Zerovalent iron (ZVI) nanoparticles of various sizes were synthesized by applying various types of carboxymethyl cellulose (CMC) as a stabilizer. At an initial Fe2+ concentration of 0.1 g/L and with 0.2% (w/w) of CMC (Mr = 90 000), nanoparticles with a hydrodynamic diameter of 18.6 nm were obtained. Smaller nanoparticles were obtained as the CMC/Fe2+ molar ratio was increased. When the initial Fe2+ concentration was increased to 1 g/L, only 1/4 of the CMC was needed to obtain similar nanoparticles. On an equal weight basis, CMC with a greater Mr or higher D.S. (degree of substitution) gave smaller nanoparticles, and lower the synthesizing temperature favored the formation of smaller nanoparticles. It is proposed that CMC stabilizes the nanoparticles through the accelerating nucleation of Fe atoms during the formation of ZVI nanoparticles and, subsequently, forms a bulky and negatively charged layer via sorption of CMC molecules on the ZVI nanoparticles, thereby preventing the nanoparticles from agglomerat.
A Molecular Dynamics Study of Aqueous Solutions VI. Remarks on the Hydration Numbers of Alkali and Halide Ions

Abstract It is proposed to define the hydration number derived from molecular dynamics simulations by the volume integral over the ion-water radial pair distribution function up to the first minimum. In order to compare such numbers with experimental results, the literature on the hydration numbers of alkali and halide ions is examined. Only the hydration numbers derived from x-ray and neutron diffraction studies are defined in a similar way and can be compared with molecular dynamics results. Considering the difficulties in deducing hydration numbers even from these two methods, the agreement might be called fair.
Direct Measurement of Accumulated Space Charge Using External Currents

In the past few decades, immense contributions have been put in by researchers to measure the accumulation of space charge in dielectric materials. At the same time, the direct measurement of the amount of space charge in materials has been completely neglected, probably due to the difficulties in measuring currents at high-voltage (HV) electrode. Although the amount can be measured indirectly with the available methodologies, the measured results suffer from accuracy issue. Also, indirect measurements involve complex, post measurement mathematical analysis such as deconvolution and filtering to get the amount of accumulated charge. Keeping the lacunas in mind and contrary to the basic approach of the present methodologies, a novel wireless system is developed which separately monitors the ultralow, volumetric, electrode currents flowing into and out of the material at both HV and ground electrodes. The obtained current data are further processed to observe the accurate temporal variation in the accumulated charge using the fundamental concept of charge conservation law. Some more parameters have also been identified which unmistakably determine the presence of the packet-like-charge phenomenon in dielectric materials such as low-density polyethylene. Furthermore, for comparing the results of the proposed electrode system, space charge measurements have been done using pulsed electroacoustic system. Based on the comparison of the results, it is concluded that the newly developed electrode system monitors the charge accumulation closely but with less effort and complexity.
The Relationship between Psychological Capital and Dedication in Work among Employees in Palestinian Universities

: The study aimed to identify the relationship between psychological capital and dedication to work among administrative employees in Palestinian universities, and in order to achieve the objectives of the study, a descriptive analytical approach was used, and the study population consisted of all administrative employees in Palestinian universities: the Islamic University, Al-Azhar University, Palestine University, and Al-Quds Open University The number of (1104) male and female employees was chosen, and a proportional stratified sample of (320) male and female employees was chosen, where the study tools were applied to them, represented by the psychological capital questionnaire and the job link questionnaire, and (294) male and female employees responded with a response rate of (91.90%). The study reached several results, the most important of which was that the level of psychological capital was high in Palestinian universities, where the relative weight reached (80.23%), and the field of optimism came first with a relative weight (82.05%), then the field of self-efficacy with a relative weight (80.75%), then The field of hope with a relative weight (79.75%), and finally the field of flexibility with a relative weight (78.37%). The results also showed that the level of dedication to work among the administrative employees in Palestinian universities in Gaza Strip was high and reached (82.52%), and the results showed that there are no differences between Respondents' responses about psychological capital were attributed to the variable of gender and years of service, while differences appeared in favor of the age variable in favor of the group (over 50 years and 31-40 years), differences in favor of bachelors and postgraduate studies at the expense of the diploma, and differences attributed to the variable of work status in favor of the academic in an administrative position . In light of the results of the study, the researchers recommend that the employee be given tasks and responsibilities that enhance his tendencies and positive outlook on the nature of his work, and provide a work environment that supports creativity and has the necessary vitality and interest in building human relationships
Patterning of Food Preferences Among Iranian Adults: Results from SEPAHAN Study

Background: The present study was conducted to evaluate the pattern of food preference among a large sample of Iranian adults. Methods: In a cross-sectional study within the study on the epidemiology of psychological alimentary health and nutrition (SEPAHAN) projects, a total of 6239 of 8694 subjects completed a 106-item food preference questionnaire. Subjects indicated whether they liked, disliked or had gastrointestinal symptoms for each food item separately. They also reported the frequency of consumption for each food item. Results: We observed that presence of some foods such as yogurt, fruits and vegetables in the list of the most preferred food items and presence of kalbas, sausages and chips in the list of the most disliked food items, were representative of healthy dietary pattern in this population. Results also revealed that women liked unhealthy foods more than men (P value <0.05 for all significant food items). Moreover, in most of the food items, men reported less gastrointestinal symptoms than women (P value <0.05 for all significant food items). Our findings revealed that smokers disliked most of the healthy food items. We also observed that pregnant women regardless of the trimesters, reported dislike for sweet-tasting food items. Conclusions: More researches are suggested in order to indicate the origins of preferences and recommend some practical alternatives to improve the dietary pattern in society.