Miracle-dz/UniFAR-FTUs huggingface dataset:
Novel 1,3-dichalcogeno-2-phospholanes with an annelated 1,2-dicarba-closo-dodecaborane(12) Unit

The most efficient strategies for the synthesis of novel 1,3dichalcogeno-2-phospholanes (chalcogen E = O, S, Se, Te) are introduced, starting from 1,2-dicarba-closo-dodecaborane(12) ("ortho-carborane"), its 1,2-di-lithiated derivative, and various phosphorus halides. The annelation of the phospholane ring with the rigid three-dimensional carborane framework causes markedly different properties when compared with other phospholanes. Most noteworthy are the structural alternatives concerning the orientation of the lone pair of electrons at phosphorus, the instability of Phalides in particular for E = O, and the pronounced tendency for dimerization in the case of P-organo derivatives, which increases from E = Te < Se < S << O. The latter is a consequence of spatial proximity between P-R or electron density at phosphorus and the carborane skeleton. Direct structural evidence is provided for monomers and dimers by single crystal X-ray structural analysis. The solution-state structures follow from consistent sets of multinuclear magnetic resonance data ( 1 H, 11 B, 13 C, 31 P, 77 Se, 125 Te NMR). This is complemented by calculations leading to optimized gas-phase geometries at the B3LYP/6-311+G(d,p) level of theory. Most NMR parameters (chemical shifts δ and indirect nuclear spinspin coupling constants n J) are calculated at the same level of theory. These studies indicate that there are cases, for which important features of the solid-state structures may not be retained in solution.
The simplification, solution and estimation of a small open DSGE model:Evidence from the UK and Canada

This thesis makes three main contributions to the literature on Dynamic Stochastic General Equilibrium (DSGE) models. The first contribution is to bridge the gap between a theoretical small open DSGE model provided by Gali and Monacelli and an empirical model developed by Lubik and Schorfheide, as no previous studies have shown their relationship explicitly. Since all the models suffer from the misspecification problem to some extent, the second contribution is to apply two methodologies including DSGE-VAR approach and indirect inference to study the effect of the possibly misspecified equation of the change rate of terms of trade. The third contribution is to search for the model with the best data fitting in two stages of model comparisons. The thesis assumes that the parameters of the simplified DSGE model are constant at the first stage, and based on the constant parameter models with the best performance on data fitting, it assumes a subset of the parameters including exogenous shock variances and policy parameters follow two independent Markov-switching Markov chains at the second stage. The empirical results are quite different for the UK and Canada within the sample period covering 1992: Q4 – 2008: Q4. The UK data supports that the movement of the nominal exchange rate should not enter into the monetary policy reaction function. Also, the data supports that it is possible for the UK to experience the two kinds of structural changes, including the economic environment and the behaviours of policymakers simultaneously. Comparatively, Canadian data is in favour of the movement of the nominal exchange rate in the policy function. Moreover, the data supports that it is less likely for Canada to experience two kinds of structural changes simultaneously.
Effect of variety of grapes on trace element and ochratoxin A contents of Hungarian red wines

The quality of wines depends on the soil, the climatic circumstances, the technology, and the variety of grapes. Since the Egri Bikavér (Bull's blood of Eger) is a cuvee wine, for its production, different 1-year-old red wines (Blauburger, Cabernet sauvignon, Cabernet franc, Kékfrankos, Merlot) are mixed in well-selected ratios. Our investigations were focused on red wines of 2007 vintage produced by the same technology from five different varieties of grapes cultivated in the same agricultural area and on the Bikavér produced in 2006 by the mixing of five different 1-year-old wines as mentioned above. The concentration of trace elements and ochratoxin A were determined by inductively coupled plasma sector field mass spectrometry and high-performance liquid chromatography techniques, respectively. It was established that the variety of grapes produced at the same territory has practically no influence on the trace element concentration of the investigated red wines. In addition, the concentration of ochratoxin A has remained in all cases <0.1 µg L−1, considerably lower than the European regulatory limit of 2 µg L−1.
Lucky drift impact ionization in amorphous semiconductors

The review of avalanche multiplication experiments clearly confirms the existence of the impact ionization effect in this class of semiconductors. The semilogarithmic plot of the impact ionization coefficient (α) versus the reciprocal field (1∕F) for holes in a-Se and electrons in a-Se and a-Si:H places the avalanche multiplication phenomena in amorphous semiconductors at much higher fields than those typically reported for crystalline semiconductors with comparable bandgaps. Furthermore, in contrast to well established concepts for crystalline semiconductors, the impact ionization coefficient in a-Se increases with increasing temperature. The McKenzie and Burt [S. McKenzie and M. G. Burt, J. Phys. C 19, 1959 (1986)] version of Ridley’s lucky drift (LD) model [B. K. Ridley, J. Phys. C 16, 3373 (1988)] has been applied to impact ionization coefficient versus field data for holes and electrons in a-Se and electrons in a-Si:H. We have extracted the electron impact ionization coefficient versus field (αe vs F.
Atomic Layer Deposition of Gd-Doped HfO2 Thin Films

Gd x Hf 1-x O y thin films were deposited by atomic layer deposition (ALD) using tris(isopropyl-cyclopentadienyl) gadolinium [Gd( i PrCp) 3 ] and HfCl 4 in combination with H 2 0 as an oxidizer. Growth curves showed a nearly ideal ALD behavior. The growth per individual Gd( i PrCp) 3 /H 2 O or HfCl 4 /H 2 O cycle was 0.55 A, independent of the Gd/(Gd + Hf) composition x in the studied range. This indicates that the amount of HfO 2 deposited during a HfCl 4 /H 2 O cycle was essentially identical to the amount of Gd 2 O 3 deposited during a Gd( i PrCp) 3 /H 2 O cycle, assuming identical atomic densities of the films independent of composition. The crystallization of Gd x Hf 1-x O y , with Gd/(Gd + Hf) contents x between 7 and 30% was studied. Films with x ≳ 10% crystallized into a cubic/tetragonal HfO 2 -like phase during spike or laser annealing up to 1300°C, demonstrating that the cubic/tetragonal phase is thermally stable in this temperature range. A maximum dielectric constant of K ~ 36 was found for a Gd/(Gd + Hf) concentration of x ~ 11%.
Human Herpesvirus 8 Genotype E in Patients with Kaposi Sarcoma, Peru

To determine human herpesvirus 8 (HHV-8) K1 genotypes in patients with Kaposi sarcoma (KS) from Peru, we characterized HHV-8 in 25 KS biopsy samples. Our findings of 8 A, 1 B, 14 C, and 2 E subtypes showed high HHV-8 diversity in these patients and association between E genotype and KS development.
A shape memory supercapacitor and its application in smart energy storage textiles

As a result of the popularization of wearable electronics, a variety of compact flexible energy storage devices have been successfully developed recently. During practical application, these delicate devices unavoidably experience all kinds of deformations. These deformations would become irreversible under the long-term concentration of local stresses, leading to structure and functional fatigue. To solve this problem, a shape memory supercapacitor (SMSC) is successfully fabricated for the first time. The SMSC is flexible and easily deformed below its activation temperature. Once it is heated over a trigger temperature, it would automatically recover its original shape, meanwhile restoring all deformations. By embedding with shape memory functions, all potential damage to the supercapacitor would be nipped in the bud, while simultaneously prolonging the life span of the device. Furthermore, an energy storage shape memory textile woven with these SMSCs and traditional fabrics can work as a smart sleeve. It can “remember” its pre-designed shape and realize automatic cooling when it is over-heated, demonstrating a diversity of potential applications other than energy storage.
Effects on growth and uptake of broad beans (Vicia fabae L.) by root and foliar treatments of plant with lead and cadmium

Abstract Uptake of toxic metals by plants has been of great interest to environmental scientists because this might harm the growth of plant and cause health hazard to man and animal. In this study, the effects of two elements (lead and cadmium) which cause high concern because of their cummulative nature have been studied on broad beans. Both elements have been found to affect the growth of broad beans and this effect increased with the increase of concentration of metal in solutions used for root‐treatment or for foliar‐treatment of plant. The effect of foliar‐treatment was very much higher than the effect of root‐treatment by lead or cadmium. Cadmium was found more toxic to plant growth than lead. The effect of cadmium treatment was more on the growth of fruits while the effect of lead treatment was more on the roots of broad beans. The least affected part by lead or cadmium was the stem of plant. Both the concentration and the whole content of metal in plants and its varoius parts (roots, stem, leaves.
Análise multivariada de dados qualitativos de informação nutricional da concentração de frutas em produtos alimentícios: valores formais e valores reais

Atualmente existe certo desacordo entre o que deve ser formalmente exposto pelas industrias com relacao a composicao de frutas de seus produtos e o que realmente e oferecido ao consumidor final. Os produtos tem foto de fruta na embalagem, cor de fruta, sabor de fruta, etc., mas nao contem fruta. Essa foi a constatacao do Instituto de Defesa do Consumidor em relacao a investigacao de 18 produtos alimenticios industrializados, avaliados em sua ultima pesquisa. O presente artigo objetiva prosseguir no estudo do Idec para investigar se o perfil de “propaganda enganosa” atingi como um todo a amostra em estudo ou se este perfil se segmenta com variacoes diferenciadas entre os produtos, revelando uma estrutura com configuracoes distintas, coexistentes num mesmo espaco de analise. Para atingir o objetivo, optou-se por reduzir a dimensionalidade do espaco de analise, para que se possa perceber com mais clareza e rapidez as configuracoes coexistentes, e assim realizar um estudo tambem estrutural. Como as variaveis da pesquisa sao qualitativas, a tecnica multivariada adequada ao intento e a Analise de Homogeneidade. A conclusao a que se chegou com a estruturacao do problema e que realmente a grande maioria dos produtos investigados(83%) esta no perfil geral do Idec: “uso de imagens de frutas nas embalagens desproporcional ao conteudo” e “desinformacao do percentual de frutas contidas nas embalagens”. Mas existe, sim, latente na base de dados, um subperfil que apresenta variacao do perfil geral: o Perfil 2. Estas configuracoes de produtos alimenticios, basicamente os refrescos em po, usam “imagens de frutas nas embalagens proporcionais ao conteudo” e informam o “percentual de frutas contidas nas embalagens”. Esta revelacao da investigacao e importante as tomadas de decisao com respeito as politicas adotadas no sentido da defesa dos direitos do consumidor e valorizacao da qualidade de vida.
Comparative Evaluation of Thermochemical Liquefaction and Pyrolysis for Bio-Oil Production from Microalgae

Bio-oil is the liquid product of thermochemical liquefaction or pyrolysis of biomass. Thermochemical liquefaction (TCL) is a low temperature (250–350 °C) and high pressure (5–20 MPa) process particularly suited for high moisture feedstocks, whereas pyrolysis is accomplished at moderate to high temperatures (400–600 °C) and atmospheric pressure and requires drying of the feedstock. In this paper, we present experimental results that provide a critical comparison of TCL and slow pyrolysis processes for producing bio-oil from algae. TCL experiments were performed in a 1.8-L Parr reactor using algae slurry (80% moisture) and pyrolysis runs were carried out in an 8-L mild steel cubical reactor, using dried algal powder as received (∼4% moisture). Yields and composition of bio-oil, char, gases, and aqueous phase were evaluated and compared for TCL and pyrolysis. TCL resulted in higher bio-oil yields (∼41%), lower char yields (∼6.3%), and lower energy consumption ratio compared to pyrolysis, which resulted in 23.
Molecular oxygen enhanced fluorescence of organic molecules in polymer matrices: A singlet oxygen feedback mechanism

The surprising observation that molecular oxygen, the universal quencher of luminescence of organic molecules, can reverse its role and act as an enhancer of fluorescence in polymer matrices was originally recorded by Geacintov et al. Bolton, Kenner, and Khan investigated the phenomenon of oxygen enhanced fluoresence of organic molecules in polymer matrices and attributed the enhancement to a singlet oxygen feedback mechanism in which there is a repopulation of the singlet manifold of the organic molecule via energy transfer from singlet molecular oxygen. In this paper we examine the preliminary results and consider the relative merits of the singlet oxygen feedback mechanism and a trivial mechanism involving ground state depletion of the organic fluorescer in the evacuated samples. Optical cross beam experiments, designed to compare the extent of ground state depopulation of the organic molecule with the amount of enhancement observed, indicate that the depopulation mechanism can account for only a small.
New Chiral-Photochromic Dopant with Variable Helical Twisting Power and its use in Photosensitive Cholesteric Materials

Abstract A new photosensitive chiral dopant based on cinnamic acid and isosorbide was synthesised. UV light action leads to E-Z photoisomerization of the dopant about C=C double bond of cinnamoyl fragment. Mixtures of the dopant with nematic and cholestric polymers were studied. It was shown, that planarly-oriented films of mixtures possess a selective light reflection in ultraviolet, visible and infrared regions of spectrum depending on the dopant concentration. The helical twisting power of the chiral dopant was calculated. UV light action on mixture films leads to a shift of selective light reflection peak to the long wavelength region of spectrum, which is explained by photoisomerization and decrease of the helical twisting power of the dopant. Kinetics of the process of photoinduced untwisting of the cholesteric helix was studied. Advantages of the use of the synthesised dopant and of mixtures based on it were demonstrated in comparison to earlier studied chiral-photochromic materials for optical data recording and storage.
The Application of 7-Chloro-4-nitrobenzoxadiazole (NBD-Cl) for the Analysis of Pharmaceutical-Bearing Amine Group Using Spectrophotometry and Spectrofluorimetry Techniques

Abstract Many papers have been presented in recent years regarding the field of application of 7-chloro-4-nitrobenzoxadiazole (NBD-Cl) as a fluorogenic and chromogenic reagent for the determination of pharmaceutical amines using spectrophotometry and spectrofluorimetry techniques. In this review article, various spectrophotometric and spectrofluorimetric methods using NBD-Cl as a labeling reagent for determination of pharmaceutical amines are covered. The application of these methods for the determination of drugs in pharmaceutical and real samples is also discussed.
Spectroscopic studies of pyrene at silica interfaces

The photophysical behavior of molecules adsorbed or covalently bound at interfaces can provide insights into orientation, distribution, and association in the sorbed state. Pyrene has been widely used as a probe in such experiments with varying success. This paper addresses important experimental considerations required to avoid artifacts in the observed spectral properties of sorbed pyrene
Crystal chemistry of Zn-rich rhodonite (“fowlerite”)

Abstract Rhodonite (ideally MnSiO3) is a triclinic pyroxenoid that typically contains significant concentrations of Ca, Fe, and Mg. A variety called fowlerite contains concentrations of Zn up to 10 wt% and has been found only at Franklin, New Jersey. Data from electron microprobe analyses, single-crystal X-ray structure refinements, and preliminary Mössbauer spectra suggest marked differences in the crystal chemistry of rhodonite and fowlerite. Cations in Zn-poor rhodonites and in fowlerites exhibit distinct substitutional trends. Substitution of Zn in fowlerite occurs entirely at M4, and Ca displays a stronger preference for M5 in fowlerite than in Zn-poor rhodonite. Further, the distinctive compositional variations in fowlerite lead to strongly mutually correlated lattice parameter variations distinct from those in Zn-poor rhodonite. Mean M-O distances in fowlerite, with the exception of , are strongly correlated with all unit-cell edges. For Zn-poor rhodonites, neither nor are significantly correlated with cell edges, and the mean bond lengths for M1, M3, and M5 are correlated strongly with only a and b. The most striking distinctions between fowlerite and typical rhodonite occur in the geometrical details of M4 and M5. Distortion in the M4 site of magnesian rhodonite, typical Mn-rich rhodonite, and fowlerite increases with both increasing electron population and mean electronegativity. The M4 site assumes increasing amounts of tetrahedral character with increasing electron density (i.e., increasing Zn concentration). As M4 becomes more Zn-rich, tetrahedral, and covalent in character, M5 becomes more Ca-rich, less distorted, and more ionic in character. This suggests that . pure. fowlerite (nominally Ca0.2Zn0.2Mn0.6O3, or CaZnMn3O15) may contain an unequivocally four-coordinated M4 site occupied solely by Zn, and with Ca largely restricted to M5.
Substrate Temperature Dependence of ZnO Films Prepared by Ultrasonic Spray Pyrolysis

Strongly c-axis oriented zinc oxide (ZnO) films were deposited on silicon wafers coated with SiO2 or 7059 corning glass substrates from a solution containing zinc acetate. The films were deposited in a hot wall reactor by the pyrolysis of an aerosol produced by an ultrasonic generator. The crystallinity, surface morphology and composition of the films were studied using X-ray diffraction analysis (XRD), scanning electron microscopy (SEM) and Rutherford back-scattering spectrometry (RBS), respectively. The influences of the concentration of zinc acetate in the solution and the substrate temperature on the crystallinity of the films were studied. The films grown at a substrate temperature of 350–450° C from a 0.03 M/ l solution exhibited strong (002) orientation with a very smooth surface. The resistivity of the films was around 10 Ω· cm. Oxidation resulted in a 10,000-fold increase in the resistivity.
Polyacetylenverbindungen, 196. Synthesen von Acetylenverbindungen aus Oenanthe crocata L. und Pittosporum buchanani Hook

Durch Synthese werden die Strukturen von 15 naturlich vorkommenden Acetylenverbindungen endgultig sichergestellt (5, 6, 8, 12, 14, 20, 24–26, 30, 31, 46, 52–54). Polyacetylenic Compounds, 196. Synthesis of Acetylenic Compounds from Oenanthe crocata L. and Pittosporum buchanani Hook. The structures of 15 naturally occuring acetylenic compounds are finally established by synthesis (5, 6, 8, 12, 14, 20, 24–26, 30, 31, 46, 52–54).
Impacts of land use and land cover changes on biogenic emissions of volatile organic compounds in China from the late 1980s to the mid-2000s: implications for tropospheric ozone and secondary organic aerosol

Based on the MEGAN (Model of Emissions of Gases and Aerosols from Nature) module embedded within the global chemical transport model (GEOS-Chem), we estimate the changes in emissions of biogenic volatile organic compounds (BVOCs) and their impacts on surface-layer O3 and secondary organic aerosols (SOA) in China between the late 1980s and the mid-2000s by using the land cover dataset derived from remote sensing images and land use survey. The land cover change in China from the late 1980s to the mid-2000s can be characterised by an expansion of urban areas (the total urban area in the mid-2000s was four times that in the late 1980s) and a reduction in total vegetation coverage by 4%. Regionally, the fractions of land covered by forests exhibited increases in southeastern and northeastern China by 10–30 and 5–15%, respectively, those covered by cropland decreased in most regions except that the farming–pastoral zone in northern China increased by 5–20%, and the factions of grassland in northern China showed a large reduction of 5–30%. With changes in both land cover and meteorological fields, annual BVOC emission in China is estimated to increase by 11.4% in the mid-2000s relative to the late 1980s. With anthropogenic emissions of O3 precursors, aerosol precursors and aerosols fixed at year 2005 levels, the changes in land cover and meteorological parameters from the late 1980s to the mid-2000s are simulated to change the seasonal mean surface-layer O3 concentrations by −4 to +6 ppbv (−10 to +20%) and to change the seasonal mean surface-layer SOA concentrations by −0.4 to +0.6 µg m−3 (−20 to +30%) over China. We find that the decadal changes in meteorological parameters had larger collective effects on BVOC emissions and surface-layer concentrations of O3 and SOA than those in land cover and land use alone. We also perform a sensitivity simulation to compare the impacts of changes in anthropogenic emissions on concentrations of O3 and SOA with those of the changes in meteorological parameters and land cover.
Preparation of ordered colloid monolayers by electrophoretic deposition

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