Miracle-dz/UniFAR-FTUs huggingface dataset:
Annulated N‐Heterocycles by Tandem Gold(I)‐Catalyzed [3,3]‐Rearrangement/Nazarov Reaction of Propargylic Ester Derivatives: an Experimental and Computational Study

The gold(I)-catalyzed tandem rearrangement/Nazarov reaction of propargylic ester derivatives is a useful strategy for the synthesis of cyclopenta-fused N-heterocyclic structures present in many natural compounds. Readily available lactams are converted into enol phosphates and triflates and coupled to propargyl alcohols under Sonogashira conditions. After acetylation, the gold-catalyzed rearrangement of the enynyl acetates readily occurs when using 3–5 mol-% of a gold(I) catalyst. The rearrangement generates a divinyl cation which undergoes a 4π electrocyclization (Nazarov reaction) leading to the target compound in good to excellent yield. This process has been studied in details both experimentally and computationally to understand the influence of both the reaction conditions and substrate structural features on the reaction rate and regioselectivity, as well as the torquoselectivity in the ring closure step. A series of examples illustrates at the end the scope of the reaction.
Free Energies of Electron Transfer, Electron Transfer Kinetic Theoretical and Quantitative Structural Relationships and Electrochemical Properties Studies of Gadolinium Nitride Cluster Fullerenes Gd3N@Cn in [X-UT-Y][Gd3N@Cn](n = 80, 82, 84, 86 and 88) Supramolecular Complexes

Organometal derivatization of fullerene species is essential to construct novel organo-metallofullerene materials for a variety of applications. Gadolinium nitride endohedral fullerenes Gd3N@Cn are one of the interesting types of metallofullerenes due to their interesting electronic properties. The synthesis of these compounds allows the encapsulation of different metals such as Gadolinium, inside fullerenes making it possible to combine the properties of the metal with those of the fullerene. Their interesting electrochemical and optical features make them potential candidates for several applications, such as molecular electronics, biomedical imaging, nonlinear optical devices and MRI agents. Electron transfer between C80, C82, C84, C86 and C88 derivatives such as nitride Gadolinium cluster Gd3N@C80 (n = 80, 82, 84, 86 and 88) and other molecules is thought to involve the transfer of electrons between molecules surrounding the fullerene cage. One class of electron-transfer molecules is the [X-UT-Y][Gd3N@Cn](n = 80, 82, 84, 86 and 88). The supramolecular complexes [X-UT-Y] 1–9 and Gd3N@C80 (n = 80, 82, 84, 86 and 88) are shown to possess a previously unreported host-guest interaction for electron transfer processes. The unsaturated, cis-geometry, thiocrown ethers, (1–9), (described as [X-UT-Y], where X and Y indicate the numbers of carbon and sulfur atoms, respectively), are a group of crown ethers that display interesting physiochemical properties in light of their conformational restriction compared to a corresponding saturated system, as well as the sizes of their cavities. Topological indices have been successfully used to construct mathematical methods that relate structural data to various chemical and physical properties. To establish a good relationship between the structures of 1–9 with derivatives of nitride metal cluster as Gd3N@C80 (n = 80, 82, 84, 86 and 88) 10–14, an index is utilized, μ cs . This index (μcs) is a topological index defined by the ratio of the sum of the number of carbon atoms (nc ) and the number of sulfur atoms (ns ) with the product of these two numbers for 1–9. In this study, the relationships between this index and oxidation potential ( ox E 1 ) of 1–9, as well as the first and second free energies of electron transfer (ΔGet(n) , for n = 1, 2, which is given by the Rehm-Weller equation) between 1–9 and the nitride Gadolinium cluster Gd3N@C80 (n = 80, 82, 84, 86 and 88) 10–14 derivatives as [X-UT-Y][Gd3N@Cn](n = 80, 82, 84, 86 and 88) 15a–i –19a–i supramolecular complexes are presented and investigated. The first and second free energies of electron transfer and kinetic rate constants of the electron transfers, ΔG# et(n) and k et (n = 1,2), respectively, were also calculated in this study for [X-UT-Y][M3N@C80-R] and in accordance with the Marcus theory.
Calculated effect of conduction‐band offset on CuInSe2 solar‐cell performance

The band diagram and resulting current‐voltage curves for CuInSe2 solar cells are calculated as functions of conduction‐band offset using ADEPT software with and without an indium‐rich intermediate layer. In the absence of the intermediate layer, current‐voltage curves for CdS/CuInSe2 solar cells show only a weak dependence on conduction‐band offset over a wide range from approximately −0.5 eV to 0.4 eV at room temperature. An indium rich n‐type intermediate layer with 1.3 eV band gap and thickness smaller than the depletion width can increase the open‐circuit voltage as much as 30% at large positive band offsets. The highest efficiency, however, is increased by a more modest 6%. Again the cell parameters are relatively flat, but over a somewhat narrower conduction‐band offset range.
Effects of Pachymaran on Proliferation, Migration and Pro-apoptosis of Human Cervical Carcinoma HeLa Cells and Its Mechanism

目的探讨茯苓多糖（Pachymaran）对人宫颈癌HeLa细胞增殖、迁移、促凋亡的作用及其相关机制。 方法MTT法检测细胞增殖率并筛选出适宜的茯苓多糖低、中、高浓度用于后续实验；不同浓度的茯苓多糖处理细胞后，倒置相差显微镜观察细胞形态学变化；Hoechst 33342染色观察细胞核的变化；平板克隆实验检测细胞克隆形成能力；细胞划痕实验检测细胞迁移能力；流式细胞术检测细胞凋亡率及细胞周期；Western blot法检测凋亡、迁移及ERK通路相关蛋白的表达。 结果茯苓多糖浓度对HeLa细胞活力的影响实验得出，取30、40、50 mg/ml茯苓多糖作为低、中、高浓度进行后续实验；中、高浓度茯苓多糖处理细胞后，细胞和细胞核发生显著的凋亡形态学变化，低浓度下形态学变化不显著；不同浓度茯苓多糖均能降低细胞克隆形成能力；降低细胞迁移率（P 结论茯苓多糖能显著抑制HeLa细胞增殖，并诱导其凋亡。 其促凋亡机制可能与下调p-ERK1/2表达，抑制ERK信号通路磷酸化有关。 同时，茯苓多糖对抑制HeLa细胞的迁移也有一定的作用。
The Heterotrophic Connection in a Photoautotrophic Chlorella Vulgaris Dominant in Wastewater Oxidation Ponds

Chlorella vulgaris strain C1 was grown in laboratory under autotrophic and mixotrophic conditions. Cellular division rates increased in cultures supplied with either acetate or glucose. As a direct result respiratory activity was enhanced in those cells, most pronounced in the presence of acetate. Glucose and acetate had opposed effects on the photosynthetic activity of the cells. Cells grown in the presence of acetate had a 3-fold decrease in pigment contents. Since this was mostly expressed in decreased light utilization efficiency of the cells, we conclude that fewer light harvesting antennae were synthesised. Cells grown with glucose retain high pigment contents and photosynthetic activity of the cells was strongly enhanced. It was observed that even though organic matter may support algal growth in oxidation ponds, at the same time one may expect a much stronger oxygen demand accompanied by a reduced photosynthetic potential. This must be considered a burden on the wastewater treatment operation requiring countermeasures to be taken.
Relationship Between Water Use and Urea Application in Salt‐Stressed Pepper Plants

Abstract Pepper (Capsicum annum cv. 11B14) was grown in pots containing soil. The relationships between urea application and water use by salt‐stressed pepper plants were investigated. Treatments were (1) control (C): soil only; (2) high salt treatment: C plus 3.5 g NaCl kg−1 soil (C + S); and (3) supplementary urea: C + S plus supplementary 0.2 or 0.4 g urea kg−1 soil (C + S + U). Plants grown in high salt had less dry matter, water use, fruit yield, and chlorophyll than those in the control treatment. Supplementing the soil with 0.2 and 0.4 g urea kg−1 increased dry matter, water use, fruit yield and chlorophyll concentrations compared to the high salt treatment. Membrane permeability increased with high NaCl application. Supplementary urea maintained membrane permeability. Sodium (Na) concentration in plant tissues increased in leaves and roots in the elevated NaCl treatment. Concentrations of nitrogen (N) in leaves were lower in the high salt treatment than in the controls. For the high salt treatment, supplementing the soil with urea at 0.4 g kg−1 resulted in N levels similar to those of the controls. These data clearly indicate that supplementary urea can overcome the effects of high salinity on fruit yield and whole plant biomass in pepper plants.
First‐principles study on the concentrations of native point defects in high‐dielectric‐constant binary oxide materials

The intrinsic concentrations of point defects in high‐k binary oxide materials of HfO2, ZrO2, Y2O3 and La2O3 are evaluated on the basis of first‐principles calculations. Oxygen defects are found to dominate over a wide range of the oxygen chemical potential. Neutral oxygen vacancies are likely to be responsible for electron trapping in the investigated materials. In HfO2 and ZrO2, oxygen Frenkel pairs are likely to form. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Effect of nitrogen sources on fermentation process and formation of hydrogen sulfide and ethyl carbamate by wine yeast

The addition of nitrogen compounds during winemaking is required for the fermentation process to be conducted properly. These compounds are known to be essential to the vinification process, not only because they influence yeast growth but also because they affect the formation of main and by-products. The effect of nitrogen source on in vitro and in situ formation of hydrogen sulfide and ethyl carbamate was studied. Research material comprised two strains of wine yeast: Saccharomyces cerevisiae. In vitro model was carried out in a synthetic defined medium. In situ fermentations were carried out in musts prepared from apple concentration. The process of hydrogen sulfide formation was intensified in nitrogen deficiency. The presence of amino acids in a model substrate resulted in significant changes in the efficiency of formation of both compounds. Yeasts produced more H2S in the presence of Cys, Phe, Gly, Glu, Ile, Thr, Pro, Leu, Trp, Val and less in the presence Ala, Arg, Asp, His, Ser, Met. The formation of ethyl carbamate was limited by the amino acids, except Arg, Asp and Lys, which during fermentation with Syrena yeasts caused an increase in the efficiency of formation of this compound. The Fermivit V preparation stimulated yeasts to form H2S. In the presence of this preparation the Syrena yeasts formed more ethyl carbamate while Hefix yeasts formed about 3-fold less of this compound then in the presence diamonium phosphate.
Optimizing Nitrogen Removal Reactor Configurations by On-Site Calibration of the IAWPRC Activated Sludge Model

This paper describes a modified version of the IAWPRC model and the techniques used to calibrate it on site. Growth rate of autotrophic bacteria and the inert wastewater fractions were measured by simple methods, both in laboratory pilots and on full scale. Model predictions were compared to full scale results in large plants (> 100 000 P E). Measured autotrophic growth rates ranged from 0.3 to 0.65 1/d, depending on wastewater toxicity. Most model constants compared well with original IAWPRC proposals, and several wastewater types were identified. Parameters to establish a suspended solids balance are given. Different configurations of plants for nitrogen removal were investigated, including conventional recirculation, sludge reaeration (RDN) and step feed alternate zone denitrification.
Wplyw flawonow tarczycy bajkalskiej na aktywnosc przeciwutleniajaca i stabilizacje antocyjanow oraz barwy kompotow i dzemow truskawkowych

The work attempts to carry out the stabilization of anthocyanins of canned fruits and jams from strawberry by flavones of skullcap (Scutellaria baicalensis Georgi) addition of during the preparation of these products. Effect of stabilization was controlled in fresh samples and after 60 days of storage at 30°C. The addition of stabilizer influenced the improvement of the behavior of anthocyanins and stability of red colour in the process Wplyw flawonow tarczycy bajkalskiej . Technologia Alimentaria 3(1) 2004 83 of production and storage the strawberry only of jams. The growth of ability of scavenging of free radicals as a result of addition of stabilizer was observed in the studied canned fruit and jams simultaneously, but only directly after their production. This beneficial effect of stabilizer disappeared in strawberry products during 6 months storage at 30°C.
SIMULTANEOUS DETERMINATION OF OFLOXACIN AND CEFIXIME IN TABLET FORMULATION USING CAPILLARY ELECTROPHORESIS

In the current study, the first capillary electrophoresis (CE) method for the simultaneous determination of ofloxacin (OFL) and cefixime (CEF) in their combined and single dosage forms was reported. Successful separation was achieved using 31.2 cm long × 50 µm I.D. fused-silica capillary, 10 mM phosphate electrolyte at pH 10, injection time 10.0 s, voltage 25 kV and column temperature 25°C. A photo diode array detector was used at wavelength 254 nm. The method was validated and accuracy, precision, linearity, and limits of detection and quantitation were examined. An excellent linearity was obtained at a wide concentration range (5–200 µg/mL). The method is also sensitive enough for pharmaceutical analysis. The limit of detection for OFL and CEF was 0.12 µg/mL and 0.21 µg/mL, respectively. For method application, acceptable recovery (100.2–105.3%) was obtained for all examined samples. The method has the advantages of CE over HPLC with respect to rapidity, simplicity in reagents, and sample preparation as well as saving in reagents.
Single molecule spectroscopic characterization of a far-red fluorescent protein (HcRed) from the Anthozoa coral Heteractis crispa

We report on the photophysical properties of a far-red intrinsic fluorescent protein by means of single molecule and ensemble spectroscopic methods. The green fluorescent protein (GFP) from Aequorea victoria is a popular fluorescent marker with genetically encoded fluorescence and which can be fused to any biological structure without affecting its function. GFP and its variants provide emission colors from blue to yellowish green. Red intrinsic fluorescent proteins from Anthozoa species represent a recent addition to the emission color palette provided by GFPs. Red intrinsic fluorescent markers are on high demand in protein-protein interaction studies based on fluorescence-resonance energy transfer or in multicolor tracking studies or in cellular investigations where autofluorescence possesses a problem. Here we address the photophysical properties of a far-red fluorescent protein (HcRed), a mutant engineered from a chromoprotein cloned from the sea anemone Heteractis crispa, by using a combination of ensemble and single molecule spectroscopic methods. We show evidence for the presence of HcRed protein as an oligomer and for incomplete maturation of its chromophore. Incomplete maturation results in the presence of an immature (yellow) species absorbing/fluorescing at 490/530-nm. This yellow chromophore is involved in a fast resonance-energy transfer with the mature (purple) chromophore. The mature chromophore of HcRed is found to adopt two conformations, a Transoriented form absorbing and 565-nm and non-fluorescent in solution and a Cis-oriented form absorbing at 590-nm and emitting at 645-nm. These two forms co-exist in solution in thermal equilibrium. Excitation-power dependence fluorescence correlation spectroscopy of HcRed shows evidence for singlet-triplet transitions in the microseconds time scale and for cis-trans isomerization occurring in a time scale of tens of microseconds. Single molecule fluorescence data recorded from immobilized HcRed proteins, all point to the presence of two classes of molecules: proteins with Cis and Trans-oriented chromophores. Immobilization of HcRed in water-filled pores of polyvinyl alcohol leads to a polymer matrix - protein barrel interaction which results in a 'freezing' of the chromophore in a stable conformation for which non-radiative deactivation pathways are either suppressed or reduced. As a result, proteins with both Cis- and Trans-oriented chromophores can be detected at the single molecule level. Polymer chain motion is suggested as a mediator for an eventual cis-trans isomerization of the chromophore in the case of single immobilized proteins.
Electronic spectra of carbon chain anions: C2nH− (n=5–12)

The electronic absorption spectra of mono-hydrogenated carbon chain anions C2nH− (n=5–10) have been measured in the gas-phase and in 6 K neon matrices (n=8–12). The techniques of resonant two-color electron photodetachment in the gas-phase and absorption spectroscopy of mass-selected anions in neon matrix were used. A homologous series is observed, with band system origins shifting from 304 nm for C10H− to 590 nm for C20H−. In conjunction with ab initio calculations the band systems are attributed to a 1Σ+←X 1Σ+ transition of linear acetylenic anions. Another near lying electronic transition due to a second isomer is also apparent for C10H− up to C24H−. Comparison with tables of the known diffuse interstellar bands indicates possible matches for the origin bands of the C18H− and C20H− isomers.
Different types of phenolic units in lignins

The influence of cross-linking and branching on the number of interconnections between lignin units and the number of end groups (phenolic and non-phenolic) in the lignin molecules is discussed. Branching results in an increased number of end groups. It appears from an evaluation of the literature that p-hydroxyphenylpropane units are phenolic to a larger extent than guaiacylpropane units and that such units in turn are phenolic to a larger extent than syringylpropane units. It is proposed that this is related to the relative oxidation potentials of the lignin units. Guaiacylpropane units C-substituted in the 6-position are phenolic to a large extent. Alternative explanations for this are presented.
Physical characterization and electrochemical performance of copper–iron–ceria–YSZ anode‐based SOFCs in H2 and methane fuels

Thermal instability and poor electrochemical activity of copper‐ceria‐YSZ anodes at the solid oxide fuel cells (SOFCs) operation temperature (>700 °C) necessitates the use of new strategy to improve the performance of respective anodes for direct hydrocarbon SOFCs. In the present study, iron is incorporated into copper–ceria–YSZ anodes in order to investigate the structural, morphological, and electrochemical properties by using various techniques such as X‐ray diffraction, elemental mapping, current–voltage testing, and electrochemical impedance spectroscopy. X‐ray diffraction shows that copper promotes the reduction of iron oxide, and formation of cubic phase of copper–iron metals is observed after reduction in H2 at 800 °C. Elemental mapping shows better distribution of metal catalyst inside the pores of copper–ceria–YSZ anodes at 800 °C in the presence of iron. The maximum power densities of copper–ceria–YSZ anodes and copper–iron–ceria–YSZ anodes are observed to be 140 and 195 mW cm−2 in H2 fuel and 70 and 90 mW cm−2 in CH4 fuel at 800 °C. The maximum power density increases with the increase in Cu–Fe metal loading, temperature and with the addition of 1‐wt% Pd in copper–iron–ceria–YSZ anodes. The decrease in performance from 125 to 100 mW cm−2 is observed during the exposure of CH4 fuel for 46 h. Electrochemical impedance spectra show an increase in ohmic and total resistance of cell because of sintering and carbon formation, which affects the catalytic activity of anode lowering the performance of SOFC as suggested by post SEM analysis. Copyright © 2015 John Wiley & Sons, Ltd.
Design and optimization of dual-rotor, radial-flux, toroidally-wound, permanent-magnet machines

A novel machine family – the dual-rotor, Radial-Flux, Toroidally-wound, Permanent-Magnet (RFTPM) machine – has been proven in a previous paper to be able to improve the machine efficiency and boost the torque density. This paper will present the key design equations and design procedure of the RFTPM machines, analyze parameter effects on machine performance, and propose an optimization method to achieve specific design objectives. In addition, Finite Element Analysis is employed to prove the effectiveness of the design equations and find the machine overload capability. Experimental measurements of a prototype, which match the design specifications well, verify the effectiveness of the design equations. KeywordsRFTPM Machine, PM Machine Design, Optimization
Characterization of (001)-orientated polycrystalline α-HgI2 films grown by hot wall physical vapor deposition

The highly (001)-orientated α-HgI2 film was deposited by hot wall physical vapor deposition (HWPVD) technology. The scanning electron microscopy (SEM), X-ray diffraction (XRD), dark current versus applied voltage and capacitance-frequency characteristics analysis showed that the film was compactly formed by separated columnar monocrystallines with uniform orientation along c-direction and with high resistivity (2.5×1012Ω•cm) and low dark current.
Modélisation des effets des radiations ionisantes sur les composants bipolaires

Ce travail presente la modelisation des effets des radiations ionisantes sur les composants bipolaires, et plus particulierement leur comportement vis a vis de la dose totale deposee. Le premier chapitre presente les differents environnements radiatifs. L'accent est mis sur les environnements spatiaux et sur les nouveaux environnements emergents. Les cas specifiques des composants et technologies bipolaires sont ensuite abordes, apres une presentation des differentes interactions susceptibles d'affecter le comportement des composants. Les mecanismes physiques lies au debit de dose sont egalement abordes. Le second chapitre presente une analyse physique des degradations induites par la dose cumulee sur les composants bipolaires, introduite par des simulations a l'aide du logiciel atlas (silvaco). Le troisieme chapitre expose une modelisation electrique empirique des degradations induites par la dose cumulee sur les composants bipolaires en regime statique. Une procedure originale d'extraction associee aux parametres radiatifs est presentee, melant un algorithme genetique associe a l'algorithme plus classique de levenberg-marquardt. Le dernier chapitre presente une structure pnp laterale controlee par grille. Cette topologie presente des proprietes interessantes de robustesse quant a sa tenue a la dose cumulee, l'influence de la grille etant particulierement sensible dans l'evolution de ses caracteristiques electriques.
Bioinformatic Solutions to Complex Problems in Mass Spectrometry Based Analysis of Biomolecules

Bioinformatic Solutions to Complex Problems in Mass Spectrometry Based Analysis of Biomolecules Ryan M. Taylor Department of Chemistry and Biochemistry, BYU Doctor of Philosophy Biological research has benefitted greatly from the advent of omic methods. For many biomolecules, mass spectrometry (MS) methods are most widely employed due to the sensitivity which allows low quantities of sample and the speed which allows analysis of complex samples. Improvements in instrument and sample preparation techniques create opportunities for large scale experimentation. The complexity and volume of data produced by modern MS-omic instrumentation challenges biological interpretation, while the complexity of the instrumentation, sample noise, and complexity of data analysis present difficulties in maintaining and ensuring data quality, validity, and relevance. We present a corpus of tools which improves quality assurance capabilities of instruments, provides comparison abilities for evaluating data analysis tool performance, distills ideas pertinent in MS analysis into a consistent nomenclature, enhances all lipid analysis by automatic structural classification, implements a rigorous and chemically derived lipid fragmentation prediction tool, introduces custom structural analysis approaches and validation techniques, simplifies protein analysis form SDS-PAGE sample excisions, and implements a robust peak detection algorithm. These contributions provide improved identification of biomolecules, improved quantitation, and improve data quality and algorithm clarity to the MS-omic field.