Miracle-dz/UniFAR-FTUs huggingface dataset:
Crystal engineering with hydrogen bonds and halogen bonds

Molecular tapes mediated via strong O–H⋯N hydrogen bonds and weak C–I⋯O interactions are present in complexes of 4-nitrobenzoic acid·4-iodopyridine and 3,5-dinitrobenzoic acid·4-iodopyridine. Crystal structure of 4-nitrobenzamide·4-iodobenzamide has amide dimer tape and iodo⋯nitro interaction in orthogonal directions. There is good structural insulation in the hydrogen bonding and halogen bonding domains in these crystal structures. However, the less polarizable bromine and chlorine atoms show cross-pairing interactions that are less predictable. These preliminary results show that both carboxylic acid⋯pyridine and iodo⋯nitro heterosynthons may be simultaneously exploited for crystal design.
Cd-Doping Effects on The Properties of Polycrystalline α-In2Se3 Thin Films

The X-ray diffraction has revealed that the polycrystalline hexagonal structured α-In 2 Se 3 thin films grown at substrate temperature of 200°C with the unit cell parameters a=4.03 A and c=19.23 A becomes polycrystalline hexagonal structured InSe with a unit cell parameters of a=4.00 A and c=16.63 A by Cd-doping. The analysis of the conductivity temperature dependence in the range 300-40 K revealed that the thermionic emission of charged carriers and the variable range hopping are the predominant conduction mechanism above and below 100 K, respectively. Hall measurements revealed that the mobility is limited by the scattering of charged carriers through the grain boundaries above 200 K and 120 K for the undoped and Cd-doped samples, respectively. The photocurrent (I ph ) increases with increasing illumination intensity (F) and decreasing temperature up to a maximum temperature of ∼100 K, below which I ph is temperature invariant. It is found to have the monomolecular and bimolecular recombination characters at low and high illumination intensities, respectively. The Cd-doping increases the density of trapping states that changes the position of the dark Fermi level leading to the deviation from linearity in the dependence of I ph on F at low illumination intensities.
Oxidative cellulose degradation by cellobiose dehydrogenase from Phanerochaete chrysosporium: A model compound study

Abstract Cellobiose dehydrogenase (CDH) is an extracellular enzyme produced by various wood-degrading fungi. It oxidizes cellobiose to cellobionolactone under reduction of molecular oxygen to hydrogen peroxide, and Fe3+ to Fe2+. These activated agents can thereafter form highly reactive hydroxyl radicals, which depolymerize wood polymers. In this work, cellulose depolymerization by CDH was studied using a model compound, methyl β-D-glucopyranoside. The formation of glucose, arabinose, gluconic acid, erythrulose and formaldehyde were detected and a mechanism for the reaction is proposed. The biological importance of this enzyme-initiated reaction is discussed.
Reduced Graphene Oxide/Copper Phthalocyanine Composite and Its Optoelectrical Properties

Reduced graphene oxide (RGO) composites containing tetrasulfonate salt of copper phthalocyanine (TSCuPc) are fabricated through the reduction of graphene oxide in the presence of water-soluble TSCuPc. The interaction between RGO monolayer and TSCuPc is investigated using ultraviolet−visible (UV−vis) spectroscopy, X-ray photoelectron spectroscopy, and Raman spectroscopy. The composites of electron donor (TSCuPc) and acceptor (RGO) are successfully incorporated in devices, and their optoelectronic properties are studied. Compared with RGO films, the RGO/TSCuPc composite films have lower conductivity (dark current) but much higher photoconductivity and photoresponsivity because of the presence of donor/acceptor materials and large donor/acceptor (D/A) interfaces for charge generation. The optoelectrical properties of the composite film can be improved by thermal annealing and optimizing the TSCuPc content. The RGO/TSCuPc composite films fabricated by the solution processing method could be used as large-area.
The analgesic effects of L-arginine and its antagonist L-NAME in mice

Farid J. Al-Tahan , Muhannad A. A. Al-Bayati and Salma J. Askar Dept. of physiology and pharmacology, College of Veterinary Medicine -University of BaghdadIraq. Accepted:16/11/2011 Summary L-arginine-Nitric oxide pathway plays an important role in a series of neurobiological functions underlying behaviors including analgesic effect and has shown a role in pain feeling which is a mediator with modulation effect in dorsal root of ganglionic neurons of spinal cord. The goal of the present study is to clarify the influence of L-arginine-mediated nitric oxide (NO) on pain arbitration in both sexes of mice. The reactive time to thermal stimulus, latency period, tail withdrawal and the number of foot licking and flinching in hot plate test, tail flick and formalin tests were recorded. The results showed that L-NAME (nitric oxide synthase inhibitor) has had an antinociceptive activity demonstrated as prolonged reactive time to thermal stimulus, latency period for tail withdrawal and decreasing the number of foot licking and flinching in hot plate, tail flick and formalin tests. These findings might be attributed to that intensity of pain feeling is intercede due to interference of sex hormones in both sexes of mice. In addition, from the results of L-NAME on pain sensation, it may be concluded that L-arginine-nitric oxide pathway is extravital in male in comparison with female in pain sensation. Key word: L-arginine, analgesic, LNAME, mice
Modification of alkanethiolate monolayers on Au-substrate by low energy electron irradiation: Alkyl chains and the S/Au interface

Low-energy electron irradiation damage in alkanethiol (AT) self-assembled monolayers (SAM) has been studied by using hexadecanethiolate [HDT: CH3–(CH2)15–S-] film on Au-substrate as a model system. The induced changes were monitored by insitu photoelectron spectroscopy and angle resolved near edge X-ray absorption fine structure spectroscopy. AT SAMs are found to be very sensitive to low-energy electron irradiation. Both the alkyl chains and the S/Au interface are affected simultaneously through the electron-induced dissociation of C–H, C–C, C–S, and Au–thiolate bonds. The most noticeable processes are the loss of the orientational and conformational order, partial dehydrogenation and desorption of the film, and the appearance of new sulfur species. The latter process can be related to the formation of disulfide at the S/Au interface or an incorporation of the thiolate (or the corresponding radical) into the alkyl matrix via bonding to irradiation-induced carbon radicals in the adjacent aliphatic chains. The most essential damage in the AT films occurs in the early stages of irradiation. Irradiation with a dose of 1000 µC cm-2 (about 13 electrons per HDT chain) at the primary electron energy of 50 eV results in almost complete breakdown of the orientational order in the initially well-ordered HDT film, a decrease of its thickness by about 25%, and a destruction of ≈40% of the original Au–thiolate bonds. The film becomes a disordered structure comprising both saturated and unsaturated hydrocarbons. Further irradiation of the residual film is accompanied by a continuous C–C bond cleavage and the desorption of the remaining hydrogen, which merely leads to increasing cross-linking and the transformation of saturated hydrocarbons into unsaturated ones through C2C double bond formation.
Kinetics of protein folding: The dynamics of globally connected rough energy landscapes with biases

We study relaxation within a biased rough energy landscape as a means of investigating protein folding kinetics. The energies of the conformational states of the protein are taken to be random variables. The degree of similarity of each state with the native is described by an order parameter ρ. The energy is, on average, a decreasing function of ρ, in line with the principle of minimal frustration. The limiting case model described here has global connectivity. There are no restrictions on the change in order parameter in the elementary moves through conformational space. The folding kinetics vary as a function of both the energy gap between the folded and unfolded states and the roughness of the energy landscape. This model yields curved Arrhenius plots that are qualitatively similar to those seen in experiments and in simulations of protein folding. We show that in globally connected models, the Laplace transformed concentrations of species obey a frequency dependent generalization of the law of mass action. We show that when states with intermediate degrees of ordering are included in a globally connected model, one obtains much the same qualitative behavior as some experiments that are often used to justify the existence of specific intermediates along a sequential pathway even though there is no such path in the model. Also we show that for short times, populations of ensembles of configurations are dominated by entropic considerations: an observation in harmony with studies on initial events in folding based on more detailed models. Thus, we believe that this model sheds light on the interpretation of experiments that probe protein folding kinetics.
The use of continuous diffraction data as a phase constraint. I. One‐dimensional theory

Intensity can often be measured as a continuous function of scattering angle in diffraction from non-crystalline specimens. An analysis of the amount of information contained in one-dimensional continuous diffraction data is presented here. This analysis, based on the sampling theorem and the theory of entire functions, indicates that there is a limited but often rather large number of possible phase solutions to any given continuous intensity distribution. A refinement technique has been developed which allows phase solutions to be found that are consistent with the diffraction data and with other physical and chemical data. In favourable cases, when diffraction data is used in coordination with other kinds of data, there can be enough information in a diffraction pattern to identify a unique structural solution.
Electrodeposition of Nickel Hydroxide Nanoparticles on Boron-Doped Diamond Electrodes for Oxidative Electrocatalysis

We demonstrate, for the first time, the electrosynthesis of uniformly dispersed nickel hydroxide nanoparticles (NPs) on polycrystalline boron-doped diamond (pBDD). This has been achieved by electrogenerating OH− at the pBDD surface in the presence of Ni2+ to create local conditions near the electrode where highly supersaturated (relative saturation ratio > 105) nickel hydroxide solutions are generated for short periods of time (approximately seconds). This results in the deposition of nickel hydroxide NPs directly on the electrode surface, as confirmed by X-ray photoelectron spectroscopy. The NPs have a reasonably homogeneous size distribution and are deposited uniformly across the heterogeneous pBDD surface. We show that by simply increasing the electrogeneration time and, hence, increasing both the local concentration of OH− and extent of the precipitation reaction, it is possible to increase the size of the NPs. For example, after 1 s, NPs with dimensions of 12 ± 3 nm form, whereas after 15 s, NPs of s.
Photocatalytic activity of Sn2M2O7 (M = Nb and Ta) pyrochlore oxides with blue LEDs irradiation

In this study, we have investigated the photocatalytic properties for pyrochlore-type oxides Sn2M2O7 (M = Nb and Ta) and their solid solutions. Although the volume of evolved H2 is very low, Pt-loaded Sn2Nb2O7 and Sn2Ta2O7 showed photocatalytic activity for H2 evolution from water under blue LEDs irradiation. The absorption edge of the Sn2NbxTa21xO7 solid solutions was in a position between those of Sn2Nb2O7 and Sn2Ta2O7, and the band gap became narrow monotonically as the value of x increased. Although some variability was observed, there was not the clear dependence on the composition value of x.
A Practical Guide to HPLC Enantioseparations for Pharmaceutical Compounds

Abstract It is recognized within the pharmaceutical industry that the chiral nature of biosystems results in enantiospecific drug interactions. As a consequence, analytical methods are required to evaluate the enantiomeric purity of active pharmaceutical ingredients. To meet this demand a plethora of chiral selectors have been made commercially available. The options available for a chiral separation are numerous and can be somewhat overwhelming. This review examines some of the more popular chiral stationary phases available for liquid chromatographic separations, provides some insight into their mechanism for enantiorecognition, and provides examples of pharmaceutical ingredients separations.
Surface-controlled growth of LaAlO3 thin films by atomic layer epitaxy

LaAlO3 thin films were deposited by atomic layer epitaxy (ALE) from β-diketonate-type precursors La(thd)3 and Al(acac)3. Ozone was used as an oxygen source. Films were grown on soda lime glass, Si(100), MgO-buffered Si(100), sapphire and SrTiO3(100) substrates. The influence of the La∶Al precursor pulsing ratio on the film growth and quality in the temperature range of 325–400 °C was studied in detail. Stoichiometry and impurity levels were measured using RBS, TOF-ERDA and XPS while the chemical type of carbon impurity was identified by FTIR. XRD and AFM were used to determine crystallinity and surface morphology. The films were transparent and uniform and their thickness could be accurately controlled by the number of deposition cycles. The as-deposited films were amorphous but became crystalline upon annealing at 900 °C. The annealed films grown on Si(100) and MgO(111)-buffered Si(100) substrates had a preferred (110) orientation whereas those grown on MgO(100)-buffered Si(100) substrates showed a preferred (100) orientation. Epitaxial and smooth LaAlO3 thin films were obtained on SrTiO3(100) after annealing at 900 °C, verified by measurement of the X-ray rocking curve of the (200) reflection and the AFM surface roughness. Stoichiometric LaAlO3 films contained <1.9 atom% carbon and about 0.3 atom% hydrogen as impurities.
Novel cross-linked anion exchange membrane based on hexaminium functionalized poly(vinylbenzyl chloride)

Hydroxide anion exchange membranes (HAEMs) are of recent research interest, since these membranes can potentially replace the noble metal catalysts used in electrochemical energy conversion systems such as fuel cells and electrolysers. The conductivity and stability of state-of-the-art anion exchange membranes are far below those required for real applications. Herein, we report a novel anion exchange membrane based on aminated and cross-linked poly(vinylbenzyl chloride) prepared by an easy, viable synthetic route. β-Hydrogen free, multi-nitrogen containing ‘hexamethylenetetramine’ was used and explored as an amination/cross-linking agent for the first time in this study. FT-IR and 1H-NMR analysis results confirmed the successful quaternization of poly(vinylbenzyl chloride) with hexamine. TGA results showed the degradation temperature of the quaternized polymer is as high as 160 °C. AFM analysis revealed that the membrane possesses phase separated morphology with hydrophobic and hydrophilic domains. The ionic conductivity of the membranes increased when the amine to polymer ratio was increased from 0.2 to 0.33, and the highest ionic conductivity achieved was 6.8 × 10−3 S cm−1. The membrane has good chemical and alkaline stability which strongly suggests that the membrane would be a promising material for electrochemical energy conversion systems.
Diseño, implementación y evaluación de un ambiente virtual de aprendizaje para el apoyo a la enseñanza de radiología a estudiantes de medicina

Introduccion: La inclusion de ambientes virtuales de aprendizaje a la educacion presencial se denomina aprendizaje mixto (Blended Learning). Objetivo: Disenar, implementar y evaluar una metodologia de aprendizaje mixto para la ensenanza de radiologia a estudiantes de Medicina. Materiales y metodos: Se disenaron cinco modulos virtuales como parte del curso de Introduccion a las Imagenes Diagnosticas. Se implemento la metodologia de aprendizaje mixto durante los periodos 2016-II y 2017-I. Se obtuvo desenlaces de desempeno academico con pruebas estandarizadas y se evaluo el efecto de la intervencion, mediante la comparacion con un grupo control del periodo 2015-II. Resultados: 204 estudiantes fueron incluidos en el grupo de aprendizaje mixto y 90 como grupo control. La mediana de la nota final en el grupo de educacion mixto fue de 16.5 (RIQ: 15.5-17.8) y en el grupo control 15.0 (RIQ: 13.5 – 16.5) (p=0.001). La ganancia de conocimiento promedio en el grupo de aprendizaje mixto fue de 5.8 (DE: 2.4) puntos y se asocio con el numero de visitas a los modulos virtuales (p0.05). El porcentaje de estudiantes satisfechos fue cercano al 100%. Conclusiones: La metodologia de aprendizaje mixto impacta positivamente el proceso de ensenanza-aprendizaje y mejora el rendimiento academico, con altos indices de satisfaccion.
Plant Growth-Promoting Rhizobacteria (Pgpr) Increase Yield, Growth And Nutrition Of Strawberry Under High-Calcareous Soil Conditions

Plant growth promoting effects of Alcaligenes 637Ca, Staphylococcus MFDCa-1, MFDCa-2, Agrobacterium A18, Pantoea FF1 and Bacillus M3 were tested on strawberry cv. ‘Aromas’ based on yield, number, and weight of fruit, leaf area, vitamin C, total soluble solids (TSS), acidity and ionic composition of leaves under calcareous soil conditions. The results demonstrated that all of bacterial treatments significantly affected all parameters tested. The best result was obtained from 637Ca treatment, which significantly increased fruit yield, number and weight about 47.5, 34.7, and 9.4%, respectively, compared to control. Except for magnesium (Mg) and zinc (Zn) in the leaf, the concentrations of all plant tissue nutrients [nitrogen (N), phosphorus (P), potassium (K), calcium (Ca), iron (Fe), copper (Cu), manganese (Mn), boron (B)] were significantly increased by bacterial treatments tested. The data in the present study showed that all bacterial treatments including Alcaligenes 637Ca, Staphylococcus MFDCa-1, MFDCa-2, Agrobacterium A18, Pantoea FF1, and Bacillus M3 to strawberry plants can ameliorative the deleterious effect of high lime on fruit yield, growth and nutrition. These results suggested that plant growth-promoting Rhizobacteria (PGPR) treatments could be offer an economic and simple means to increased plant resistance for high calcareous soil conditions.
Efficacy of Nano Biphasic Calcium Phosphate in the Treatment of Bone Defects

The aim of the present study was to investigate the efficacy of nano biphasic calcium phosphate (nanoBCP) bioceramic in the treatment of periodontal osseous defects. Alveolar bone defects were surgically created bilaterally at the buccal aspects of the upper second premolars in four beagle dogs. After root leveling, nanoBCP was randomly filled in the defect and nothing was put into the contralateral defect as controls. Dogs were killed at the 32th week. Histological observations were processed through a light microscopy. The results revealed that a great amount of functional periodontal fissures formed in the defects in the nanoBCP groups while no new bone formed in the control groups at all. In this study, nanoBCP has proven to work well as a biocompatible and bioactive material to promote periodontal regeneration effectively.
Crystal Structure of 1-Ethyl-3-methylbenzimidazole-2-thione

are strong reducing agents and react with sulfur to give cyclic thiourea derivatives in high yield. Cyclic thioureas (e.g., imidazolidine-2-thione) are of considerable importance as ligands in transition metal chemistry. There are extensive studies about cyclic thiourea, particularly those having imidazole moiety, and X-ray crystal structures of this type of cyclic ureas had been published. However, there is no example of an X-ray crystal structure study for the cyclic thiourea having benzimidazole moiety. To a solution of bis(1-ethyl-3methylbenzimidazolidine-2-ylidine) (1 g; 3.12 mmol) in toluene (30 cm3) is sulfur (0.2 g; 6.25 mmol) was added and the mixture was refluxed for 3 h. Then all the volatiles were driven off and the residue was solved in EtOH (15 cm3). After the solution was cooled to –30 C, white crystals of the title compound were obtained: 1.02 g; 85% m.p.=54 – 55 C. All reactions were performed under an argon or dinitrogen atmosphere with use of Schlenk techniques. The solvents were deoxygenated and dried by standard methods. 1H and 13C NMR spectra were recorded. The aim of this study was to elucidate the crystal structure of cyclic thiourea having benzimidazole moiety. Table 1 shows the crystal and experimental data. The final coordinates and equivalent thermal parameters for non-hydrogen atoms are given in Table 2, selected bond 927 ANALYTICAL SCIENCES SEPTEMBER 1999, VOL. 15
Investigation into university technical colleges

University technical colleges (UTCs) are a type of free school in England that focus on providing technical education, mainly to students aged 14 to 19. This investigation sets out the facts about the UTC programme. It covers how the programme has progressed and the financial and educational performance of UTCs. The investigation also examines the Department for Education's plans to improve UTCs.
Biocatalytic strategies for the asymmetric synthesis of profens – recent trends and developments

The profen family belongs to the most important non-steroidal anti-inflammatory drugs (NSAIDs). A considerable number of biocatalytic processes for the synthesis of optically pure (S)-profens have been proposed. Despite of the excellent enantioselectivity and the large advantages that enzyme catalysis offers in terms of sustainability, biocatalytic processes have failed so far to meet the technical and economic challenges of commercialization. This critical review outlines recent trends and developments of novel applications that appear very promising in terms of enantioselectivity, efficiency, sustainability and yield. Special emphasis is placed on the contribution of protein engineering in overcoming the limitations of these enzymes for technical applications, and thus providing promising biocatalysts for the preparation of pharmaceutical products. The natural catalytic diversity, assisted by modern methods of protein engineering, provides novel concepts and leads for the environmentally friendly synthesis of pharmacologically important drugs. Considerable progress can be expected in the coming decades. Furthermore, aspects regarding ecological footprints and the impact of each biocatalytic route are critically addressed, considering aspects like the type of solvent, waste produced, availability of substrate, etc. When possible, suggestions for combining efficiency with more sustainable synthetic approaches are also given.
Temperature dependent band gap and homogeneous line broadening of the exciton emission in ZnO

We report on an experimental study of the temperature dependent band gap shift and the homogeneous line broadening of the excitonic luminescence in ZnO. This data is derived from photoluminescence (PL) measurements at temperatures from T = 10 - 290 K and fitting the PL line shape with a theoretical model for the exciton line and its LO-phonon replica. Additionally, transmission measurements are utilized to extend the data of the temperature dependent band gap into the temperature range from 290 K up to 800 K. The experimentally determined shift is compared with one that is obtained numerically from the phonon density of states, the pressure dependent band gap, the thermal expansion coefficient and the bulk modulus with only a single fit parameter. The interaction of excitons with phonons leads to a homogeneous broadening of the excitonic emission which reaches values of 40 meV at room temperature. This mechanism results in a substantially increased threshold for stimulated emission from every process involving excitons.