Miracle-dz/UniFAR-FTUs huggingface dataset:
GDIS: a visualization program for molecular and periodic systems

Abstract GDIS is a freely available chemical visualization program for displaying molecules, periodic structures, and crystal morphologies. A key feature of the package is the mechanism for constructing and manipulating arbitrary crystal surfaces. This enables GDIS to offer a powerful tool set for computing surface and interfacial properties and predicting crystal morphologies. Also included are modules for computing powder diffraction patterns, generating molecular surfaces, and analyzing dynamics trajectories. Further, the program may be used as a graphical interface to simplify the construction of input files for the command line codes: GULP, GAMESS(US), and SIESTA.
A nano-fibrous assembly of collagen–hyaluronic acid for controlling cell-adhesive properties

We report an artificially fabricated extracellular matrix (ECM)-like nanostructure, which utilizes self-assembly of collagen and hyaluronic acid in a quasi two-dimensional space of tens-of-nm thickness, displaying different cellular adhesive characteristics depending on the structural properties between the fibril and non-fibril elements. This nano-fibrous assembly will facilitate a mechano-biological approach for the development of tissue-engineering scaffolds.
Enzymatic halogenation of the phenolic monoterpenes thymol and carvacrol with chloroperoxidase

The conversion of the phenolic monoterpenes thymol and carvacrol into antimicrobials by (electro)-chemoenzymatic halogenation was investigated using a chloroperoxidase (CPO) catalyzed process. The CPO catalysed process enables for the first time the biotechnological production of chlorothymol, chlorocarvacrol and bromothymol as well as a dichlorothymol with high conversion rates, total turnover numbers and space time yields of up to 90%, 164000 and 4.6 mM h−1, respectively.
Synthesis and Antitumor Activities of 3-Substituted 1-(5-Formylfurfuryl)indolin-2-one Derivatives.

Forty-two 3-substituted 1-(5-formylfurfuryl)indolin-2-ones were synthesized and most of these compounds ex- hibited potent inhibitory activities against P. oryzae (MIC = 0.78-25 μg/mL) and human intestinal Caco-2 cells (IC50 = 0.19-9.42 μM). Eight compounds selected for further screening also showed inhibitory activities (IC50 = 1.84-10.32 μM) against human lung adenocarcinoma cells (SPC-A1).
Regime hídrico de alguns solos de Jaboticabal

The hydric characterization of the soils of the Campus of the Faculdade de Ciencias Agrarias e Veterinarias in Jaboticabal, SP, Brazil has certified that the Red Latosol presented the largest available soil water capacity and that the amount of water held at field capacity (0.01 MPa) and permanent wilting point (1.5 MPa) was better correlated to the clay and silt contents, as compared to the organic matter content and soil bulk density. Using the hydric characteristics of the soils, their moisture regime was established, by means of the Thornthwaite water balance. It was verified that for all soils (Eutrustox and Kandiustalf) the ustic soil moisture regime prevailed.
Photocatalytic Layer-by-Layer Coatings for Degradation of Acutely Toxic Agents

Highly reactive layer-by-layer (LbL) films have been developed as protective coatings intended for application on fibers worn by military personnel. In this work, the anionic species are titanium dioxide nanoparticles ranging from 5 to 10 nm in size, which are prepared in a stable colloidal solution specifically designed for this application, while the cationic species can be one of several traditional synthetic polycations, including weak and strong polyelectrolytes. The resulting coatings are mechanically stable and offer selective protection when the wearer is exposed to UV radiation (e.g.,sunlight); whereas the inherent water transmissive nature of the multilayers allows for much greater water vapor transport rates as compared to an inert rubber barrier material. Permeation tests of coated materials were conducted in a specially engineered cell by exposing the materials to a CWA simulant. In the extreme case, when a coated material is subjected to a saturated vapor of the CWA simulant, UV exposure res.
Capillary Electrophoresis of Polyamines with Universal Indirect Chemiluminescence Detection, Using Cobalt (II) as a Probe Ion

Abstract Highly sensitive indirect chemiluminescence detection for capillary electrophoresis (CE) of polyamines was demonstrated in this paper. In the indirect chemiluminescence (CL) detection system, a strong and stable background CL signal can be generated by the luminol‐hydrogen peroxide reaction catalyzed by cobalt (II) probe ion in the running buffer. Displacement of the cobalt (II) probe ion in the running buffer, by migrating polyamine cations, results in a decrease in the background signal. Some factors affecting the separation of polyamines, such as buffer pH, buffer concentration, and additives, were systematically investigated using a commercial CE instrument with an in‐house‐built CL detector. Under the optimal conditions, three polyamines, putrescine (PUT), spermidine (SPD), and spermine (SPM) were well separated in less than 4.5 min. The detection limits of the concentration for PUT, SPD, and SPM were 1.0 × 10−8, 5 × 10−9, and 1.2 × 10−8 mol/L (S/N = 3), respectively. This sensitivity is about three orders better than that in the UV detection, and is almost the same as in the laser induced fluorescence detection. Our data further demonstrated that CE with indirect CL detection was a powerful tool for analysis of organic cations.
Preparations and Some Properties of W2B, δ-WB and WB2 Crystals from High-Temperature Metal Solutions

W2B, δ-WB and WB2 crystals were prepared from high temperature aluminium and copper solutions using tungsten metal and crystalline boron powders as starting material under an argon atmosphere. Growth conditions for obtaining crystals of relatively large size were established. The crystals were examined by X-ray diffraction and chemical analysis. The Vickers microhardness and electrical resistivity of the crystals was measured, and oxidation at high temperature in air was studied. The microhardness value on (001) planes of δ-WB crystals is in the range of 25.3(±0.4)-26.7(±1.2) GPa. The microhardness value on (0001) planes of WB2 crystals is 21.3(±0.4) GPa. The electrical resistivity determined on δ-WB and WB2 crystals are as follows: for δ-WB: 171.5 µ Ω · cm; for WB2: 312.6 µ Ω · cm. The oxidation of W2B, δ-WB and WB2 crystals begins to proceed with a measurable rate in the temperature range 550-730° C. The final oxidation products contain WO3 and probably amorphous B2O3 or H3BO3.
Structure of the iron-containing core in ferritin by the extended x-ray absorption fine structure technique

Extended X-ray absorption fine structure (EXAFS) measurements are used to determine the structure of the iron-containing core of ferritin. By comparing the EXAFS from ferritin with that from an Fe-glycine model compound, it is found that at room temperature the irons are surrounded by 6.4 +- 0.6 oxygens at 1.95 +- 0.02 A which are likely in a distorted octahedral arrangement. Each iron also has 7 +- 1 iron neighbors at an average distance of 3.29 +- 0.05 A. Considerable structural disorder was found which increased when the ferritin solution was frozen, indicating a possible phase transition occurring at lower temperatures. Combining these results with the known stoichiometry and density it is shown that the structure for the iron core is a layered arrangement with the iron in the interstices between two nearly close-packed layers of oxygens with approximate sixfold rotational symmetry, and that these compact O--Fe--O layers are only weakly bound to adjacent layers. The known phosphorus component is accounted for by terminating the layer into a strip whose width naturally explains the size of the core. The ferritin core consists, in this picture, of a strip folded back and forth upon itself in the form of a pleat.more » Measurements are also presented for two forms of the polymer of Spiro and Saltman, and it is found that only one form is possibly similar to ferritin. « less
Structure of carbon nanotubes grown by microwave-plasma-enhanced chemical vapor deposition

Carbon nanotubes grown on a Ni substrate and an Fe–Ni–Cr alloy substrate by plasma-enhanced chemical vapor deposition were investigated by transmission electron microscope (TEM) and energy dispersive x-ray (EDX) analysis. TEM showed that the nanotubes on both substrates have a piled-cone structure with metal particles on top which determine the diameter of the nanotubes. Their diameter ranges from 60 to 80 nm. Moreover, EDX showed that the metal particles are composed of Ni when the nanotubes are grown on Ni substrate and of Fe and Ni in the case of the Fe–Ni–Cr alloy substrate.
A straightforward double coupling of furan moieties onto epoxidized triglycerides: synthesis of monomers based on two renewable resources

The bulk reaction of 2-furfuryl amine with epoxidized linseed oil took place at both its ester moieties (aminolysis) and oxirane groups (ring opening) producing three fatty acid furan amides incorporating further furan heterocycles along their chains. These reactions were followed spectroscopically and the ensuing monomers used in Diels–Alder reversible polycondensations.
Effects of Pt/SrRuO3 Top Electrodes on Ferroelectric Properties of Epitaxial (Pb, La)(Zr, Ti)O3 Thin Films

Epitaxially c-axis oriented PLZT films with the composition (Pb0.925La0.075)(Zr0.4Ti0.6)O3 were deposited on Pt/MgO(100) substrate by rf-magnetron sputtering using a compacted powder target with the composition (0.8PLZT+0.2PbO). Pt/SrRuO3(SRO)/PLZT/Pt capacitors were successfully fabricated by forming Pt/SRO top electrodes onto PLZT films. The 206-nm-thick PLZT films with layered Pt/SRO top electrodes exhibited a slightly high leakage current at a low electric field, compared with PLZT films with the same thickness and a single Pt top electrode. The values of switchable polarization after 1010 cycles for Pt/PLZT/Pt capacitors decreased up to around 17% of their initial values, whereas the switchable polarization for Pt/SRO/PLZT/Pt capacitors hardly exhibited any fatigue degradation due to polarization reversal. The layered Pt/SRO is useful as a top-electrode material for fabricating the low leakage and high endurance ferroelectric capacitors.
A VALIDATED HPLC METHOD FOR SEPARATION AND DETERMINATION OF EPINASTINE HYDROCHLORIDE ENANTIOMERS

A simple, rapid, and validated method for separation and determination of epinastine hydrochloride was developed. Epinastine hydrochloride enantiomers was separated and determined on a Chiralcel® OD-R column (250 × 4.6 mm i.d., 0.5 μm particle size), using a mixture of n-hexane: isopropanol: diethylamine: triflouroacetic acid (85: 15: 0.1: 0.1% v/v/v/v) as a mobile phase at 20°C and at a flow rate of 1 mL/min. The UV detector was set to 254 nm. Epinastine hydrochloride 1000 μg/mL was used as an external standard. The applied HPLC method allowed the separation and quantification of epinastine hydrochloride enantiomers with good linearity (r > 0.999) in the studied range. The relative standard deviations (RSD) were 1.076 and 0.769% for the epinastine hydrochloride enantiomers with accuracy of 99.65 and 99.77 for the enantiomeric pair separated. The limit of detection and limit of quantification of epinastine hydrochloride enantiomers were found to be 20 and 60 μg/mL, respectively. The method was validated through the parameters of linearity, accuracy, precision, and robustness. The HPLC method was applied for the quantitative determination of epinastine hydrochloride in pharmaceutical formulations.
Anisotropic Cation Exchange in PbSe/CdSe Core/Shell Nanocrystals of Different Geometry

We present a study of Cd2+-for-Pb2+ exchange in PbSe nanocrystals (NCs) with cube, star, and rod shapes. Prolonged temperature-activated cation exchange results in PbSe/CdSe heterostructured nanocrystals (HNCs) that preserve their specific overall shape, whereas the PbSe core is strongly faceted with dominance of {111} facets. Hence, cation exchange proceeds while the Se anion lattice is preserved, and well-defined {111}/{111} PbSe/CdSe interfaces develop. Interestingly, by quenching the reaction at different stages of the cation exchange new structures have been isolated, such as core–shell nanorods, CdSe rods that contain one or two separated PbSe dots and fully zinc blende CdSe nanorods. The crystallographically anisotropic cation exchange has been characterized by a combined HRTEM/HAADF-STEM study of heterointerface evolution over reaction time and temperature. Strikingly, Pb and Cd are only intermixed at the PbSe/CdSe interface. We propose a plausible model for the cation exchange based on a layer-by.
Thermionic Emission of Electrons from Gold Nanoparticles by Nanosecond Pulse-Laser Excitation of Interband

Gold nanoparticles exhibit optical absorption bands assignable to a broad interband in the UV region and a narrow intraband (surface plasmon band) in the 520 nm wavelength region. The gold nanoparticles were multiply ionized in an aqueous solution of sodium dodecyl sulfate when excited by a tightly focused nanosecond pulsed laser at 532 nm resonant to the intraband or at 355 nm resonant to the interband. Although the absorbance at 355 nm is almost comparable with the absorbance at 532 nm, gold nanoparticles with higher charge states were formed when the interband at 355 nm was excited. Our experimental findings and the theoretical prediction by Grua et al. (Phys. Rev. B 2003, 68, 035424) lead to the conclusion that electrons are predominantly released from the gold nanoparticles through thermionic emission by the excitation of the interband, whereas excitation of the surface plasmon band hardly contributes to the ionization processes.
Rapid Detection of Staphylococcal Enterotoxin B by Two-Dimensional Molecularly Imprinted Film-Coated Quartz Crystal Microbalance

We fabricated a two-dimensional (2D) molecularly imprinted sol-gel thin film-coated quartz crystal microbalance (QCM) for the rapid detection of staphylococcal enterotoxin B (SEB) by combining organosilanes and the template protein SEB on the surface of piezoelectric quartz crystal (PQC) Au-electrode by in-situ immobilization. The detection process was monitored by the QCM's frequency shift (Δf). The working range of this method was 1.0 × 10−1–1.0 × 103 µg/mL. The detection limit was 6.1 ng/mL, which was lower than that of the PQC immunosensor, and the detection period was within 0.5 h. The reproducibility of the imprinted film-coated QCM was satisfactory due to no significant statistical difference (P > 0.05) in the rapid detection of SEB between intra- and inter-batch. The selectivity of the imprinted sol-gel film showed that it could discriminate the template molecule from its analogues and other guest molecules. Compared with immunochip, the imprinted film-coated QCM is more advantageous in terms of simplicity, rapidity, low cost, and sensitivity. Moreover, in real sample analysis, the recoveries of this method were 89.4–106.63%, which can be considered a favorable and applicable method for the rapid determination of SEB in real samples.
Electrospun flexible self-standing silica/mesoporous alumina core–shell fibrous membranes as adsorbents toward Congo red

Flexible core–shell fibrous membranes for mesoporous alumina-based adsorbents have been fabricated via a one-step coaxial electrospinning, which was accomplished by electrospinning silica as the core phase and mesoporous alumina as the shell phase. The core–shell fibers could be directly electrospun in the form of membranes. After calcination, a mesoporous alumina shell formed to give a high adsorption capacity, and the core fibers became dense to provide good mechanical property of the membrane. The membranes exhibit good adsorption properties toward Congo red and also can maintain the membrane form during the cyclic test, which makes them easy to handle and retrieve. The good adsorption performance, high mechanical property, easy recovery and reuse characteristic of the fibrous membranes, as well as their easy to scale-up fabrication process all facilitate their practical application in environmental remediation.
Biomassa microbiana e sua atividade em solos sob diferentes sistemas de preparo e sucessão de culturas

In this study, microbial biomass and its activity were evaluated on a soil submitted to crop rotations with wheat/soybean and wheat/maize under the no-tillage and conventional tillage systems. The evaluation was performed on an experiment established since 1976 at the Experimental Station of Instituto Agronomico do Parana (IAPAR), Londrina (PR), Brazil. Soil samples were taken in the plough layer (0-15 cm) ten days after planting and seven days before harvesting summer and winter crops during 1992, 1993 and 1994. The basal respiration and the microbial biomass carbon were evaluated by the fumigation-incubation method, and the microbial biomass nitrogen was evaluated by fumigation-extraction, the determination of the metabolic coefficient and the relation Cmic/Corg of the soil. There were few significant differences on the parameters related above as a result of the different crop rotations. However, when compared with the conventional tillage, the plots under the no-tillage system have shown increases of 118 and 101% on carbon and nitrogen microbial biomass, respectively, of 73% on basal respiration and of 96% on the relation Cmic/Corg, while the metabolic quotient (qCO2) has decreased by 28%. The continuous use of the no-tillage system, either under wheat/soybean or wheat/maize crop rotation resulted in increases in microbial biomass and decreases in microbial respiration, therefore having measurable long term effects on the increase of soil C content. Consequently, microbial biomass has shown to be a good indicator to evaluate the effects of long term management on soil alteration.
Cationic microporous polymer networks by polymerisation of weakly coordinating cations with CO2-storage ability

Microporous organic polymer networks with weakly coordinating cations in their backbone have been synthesised by metal catalysed C–C bond forming reactions. A functionalised tetraphenylphosphonium ion was synthesised and successfully used as a tecton in a co-polymerisation with tetrakis(4-bromophenyl) methane using nickel catalysed Yamamoto coupling and with triethynylbenzene in a palladium catalysed Songashira–Hagihara reaction. The microporous materials showed an apparent BET surface area of 1455 m2 g−1 and 540 m2 g−1, respectively. The Yamamoto product provide a CO2 uptake of 2.49 mmol g−1 at 273 K and 1 bar. After ion exchange with chloride CO2 uptake is further increased to 2.85 mmol g−1.
Carotenoid mediated B800–B850 coupling in LH2

Ab initio calculations of the excited state properties of a portion of the light harvesting 2 complex consisting of a supermolecule of two B850 bacteriochlorophyll (BChl), one B800 BChl, and one rhodopin glucoside carotenoid show significant mixing between the BChl and carotenoid states. Calculation of the B800–B850 coulombic coupling, through the transition density cube method, both with and without the carotenoid reveal that the carotenoid affects an increase in the B800–B850 coupling via an indirect (superexchange) mechanism. This carotenoid-mediated coupling explains a portion of the difference between the B800–B850 energy transfer rate determined experimentally and through traditional (Forster) calculations.
Experiments on Routing, Filtering and Chinese Text Retrieval in TREC-5

We describe our experiments in the routing, filtering and Chinese text retrieval. We based our routing and filtering experiments on our discriminant project algorithm. The algorithm sequentially constructs a series of orthogonal axis from the training document using principal component analysis so that the axis are ordered by their importance. For Chinese text retrieval, we experimented both with an automatic method and a manual method. For the automatic method, we use all phrases in the description field and compute the aggregate scores using the simple tf.idf formula. We then manually construct boolean phrase queries which are thought to improve the results
Intermolecular potentials by the inversion of molecular beam scattering data. IV. Differential cross sections and potential for LiHg

High resolution differential scattering cross sections of lithium atoms by mercury have been measured in the thermal energy range. Supernumerary rainbows and rapid oscillations were well resolved. The data have been inverted to the interaction potential by the procedure described in Paper I [J. Chem. Phys. 54, 1923 (1971)]. The resulting potential (potential well depth e=16.9×10−14 erg and distance rm=3.00 A at the minimum) differs significantly in both the shape and the size parameters from the other alkali‐mercury systems.
Thermally induced atomic reconstruction of PbSe/CdSe core/shell quantum dots into PbSe/CdSe bi-hemisphere hetero-nanocrystals

The properties of hetero-nanocrystals (HNCs) depend strongly on the mutual arrangement of the nanoscale components. In this work we have investigated the structural and morphological evolution of colloidal PbSe/CdSe core/shell quantum dots upon annealing under vacuum. Prior to annealing the PbSe core has an approximately octahedral morphology with eight {111} facets, and the CdSe shell has zinc-blende crystal structure. Thermal annealing under vacuum at temperatures between 150 °C and 200 °C induces a structural and morphological reconstruction of the HNCs whereby the PbSe core and the CdSe shell are reorganized into two hemispheres joined by a common {111} Se plane. This thermally induced reconstruction leads to considerable changes in the optical properties of the colloidal PbSe/CdSe HNCs.
Chemical vapor deposition and synthesis on carbon nanofibers : Sintering of ferrocene-derived supported iron nanoparticles and the catalytic growth of secondary carbon nanofibers

The synthesis of homogeneously distributed carbon nanofibers with well-defined morphology on vapor-grown carbon nanofibers was achieved by a sequence of gas-phase steps, thus fully avoiding wet chemistry: first, carbon nanofibers were exposed to oxygen plasma to introduce oxygen-containing functional groups. Then, the chemical vapor deposition of ferrocene was carried out under oxidizing conditions, yielding nanofiber-supported iron oxide nanoparticles. Secondary carbon nanofibers with diameters in the range from 10 to 20 nm were subsequently grown from cyclohexane catalyzed by the sintered metallic iron nanoparticles under reducing conditions. XPS was applied to monitor the chemical changes of the surface composition and the sintering of the metallic iron particles in hydrogen. The morphology and the height distribution of the sintered iron oxide nanoparticles was derived by a unique combined application of scanning electron microscopy and scanning tunneling microscopy. The specific surface area of the .
Temperature Controlled Multiple Chamber Indirect Calorimeter-Design and Operation

ABSTRACT Athree chamber, indirect calorimeter which operates over the range of 5 to 40° C was constructed for use on swine, sheep and baby calves. The calorimeter measures 02 consumption and C02 and CH4 production at 10-min intervals, and provides an average measurement of gaseous exchange volumes over the total period of operation. A range of 98.0 to 103.5% of the expected quantity of gaseous exchange was measured with the calorimeter system as the result of combustion of alcohol using modified alcohol lamps in the calorimeters. Errors in oxygen analysis, gas volume measurement and barometric pressure account for 89% of the total system error. Expected system error ranges from 3.45 to 5.58% depending on the oxygen concentration maintained in the calorimeter chamber.