Theoretical investigation of half‐metallicity in Co/Ni substituted AlN

Results of Co and Ni substituted AlN in the zinc blende phase are presented. For spin up states, the hybridized N‐2p and Co/Ni‐3d states form the valance bands with a bandgap around the Fermi level for both materials, while in the case of the spin down states, the hybridized states cross the Fermi level and hence show metallic nature. It is found that, Al_0.75Co_0.25N and Al_0.75Ni_0.25N are ferromagnetic materials with magnetic moments of 4 μ_B and 3 μ_B, respectively. The integer magnetic moments and the full spin polarization at the Fermi level make these compounds half‐metallic semiconductors. Furthermore it is also found that the interaction with the N‐2p state splits the 5‐fold degenerate Co/Ni‐3d states into t_2g and e_g states. The t_2g states are located at higher energies than the e_g states caused by the tetrahedral symmetry of these compounds. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

cis‐Verbenol

cis‐Verbenol (alternative name: 4,6,6‐tri­methyl­bi­cyclo­[3.1.1]­hept‐3‐en‐2‐ol), C₁₀H₁₆O, forms an orthorhombic P2₁2₁2₁ crystal that contains three mol­ecules per asymmetric unit. These three mol­ecules form hydrogen‐bonded helices parallel to the shortest axis of the lattice. The O?O distances associated with the hydrogen bonds are 2.760 (3), 2.760 (3) and 2.766 (3) Å.     

Simulation of elastic displacement of surface during laser short pulse heating of gold

The laser short pulse heating initiates nonequilibrium heating of the substrate material, which in turn results in the thermal stresses developing in the region below the surface. The surface temperature can be measured possibly through the monitoring of the resulting surface displacement. This requires in detail investigation into the surface displacement and surface temperature rises across the heated spot during the laser short pulse heating process. In the present study, the laser short pulse heating of gold surface is considered and the temperature rise at the surface and elastic displacement of the surface are investigated. The spatial and temporal distributions of surface displacement and surface temperature are predicted and the elastic response of the substrate material due to temperature rise is explored. It is found that the temporal and spatial distributions of the surface displacement do not follow the temperature rise at the surface. Consequently, care should be taken when measuring the temperature rise at the surface by means of monitoring the surface displacement during a laser short pulse heating process.     

Investigation on the impact of thermal performance of fluid due to hybrid nano-structures

Journal of Thermal Analysis and Calorimetry - This article explores the role of hybrid nano-particles in enhancing the thermal performance of Sutterby fluid over a two-dimensional body of variable...     

Efficient aerial oxidation of different types of alcohols using ZnO nanoparticle–MnCO3-graphene oxide composites

Graphene–metal nanocomposites have been found to remarkably enhance the catalytic performance of metal nanoparticle-based catalysts. In continuation of our previous report, in which highly reduced graphene oxide (HRG)-based nanocomposites were synthesized and evaluated, we present nanocomposites of graphene oxide (GRO) and ZnO nanoparticle-doped MnCO₃ ([ZnO–MnCO₃/(1%)GRO]) synthesized via a facile, straightforward co-precipitation technique. Interestingly, it was noticed that the incorporation of GRO in the catalytic system could noticeably improve the catalytic efficiency compared to a catalyst (ZnO–MnCO₃) without GRO, for aerial oxidation of benzyl alcohol (BzOH) employing O₂ as a nature-friendly oxidant under base-free conditions. The impacts of various reaction factors were thoroughly explored to optimize reaction conditions using oxidation of BzOH to benzaldehyde (BzH) as a model substrate. The catalysts were characterized using X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, field-emission scanning electron microscopy, Energy dispersive X-ray spectroscopy (EDX), Brunauer-Emmett-Teller (BET), and Raman spectroscopy. The (1%)ZnO–MnCO₃/(1%)GRO exhibited significant specific activity (67 mmol.g⁻¹.hr⁻¹) with full convversion of BzOH and >99% BzH selectivity within just 6 min. The catalytic efficiency of the (1%)ZnO–MnCO₃/(1%)GRO nanocomposite was significantly better than the (1%)ZnO–MnCO₃/(1%)HRG and (1%)ZnO–MnCO₃ catalysts, presumably due to the existence of oxygen-possessing groups on the GRO surface and as well as a very high surface area that could have been instrumental in uniformly dispersing the active sites of the catalyst, i.e., ZnO–MnCO₃. Under optimum circumstances, various kinds of alcohols were selectively transformed to respective carbonyls with full convertibility over the (1%)ZnO–MnCO₃/(1%)GRO catalyst. Furthermore, the highly effective (1%)ZnO–MnCO₃/(1%)GRO catalyst could be successfully reused and recycled over five consecutive runs with a marginal reduction in its performance and selectivity.     

Prospect of Anterior Gradient 2 homodimer inhibition via repurposing FDA-approved drugs using structure-based virtual screening

Anterior Gradient 2 (AGR2) has recently been reported as a tumor biomarker in various cancers, i.e., breast, prostate and lung cancer. Predominantly, AGR2 exists as a homodimer via a dimerization domain (E60-K64); after it is self-dimerized, it helps FGF2 and VEGF to homo-dimerize and promotes the angiogenesis and the invasion of vascular endothelial cells and fibroblasts. Up till now, no small molecule has been discovered to inhibit the AGR2–AGR2 homodimer. Therefore, the present study was performed to prepare a validated 3D structure of AGR2 by homology modeling and discover a small molecule by screening the FDA-approved drugs library on AGR2 homodimer as a target protein. Thirteen different homology models of AGR2 were generated based on different templates which were narrowed down to 5 quality models sorted by their overall Z-scores. The top homology model based on PDB ID?=?3PH9 was selected having the best Z-score and was further assessed by Verify-3D, ERRAT and RAMPAGE analysis. Structure-based virtual screening narrowed down the large library of FDA-approved drugs to ten potential AGR2–AGR2 homodimer inhibitors having FRED score lower than ? 7.8 kcal/mol in which the top 5 drugs’ binding stability was counter-validated by molecular dynamic simulation. To sum up, the present study prepared a validated 3D structure of AGR2 and, for the first time reported the discovery of 5 FDA-approved drugs to inhibit AGR2–AGR2 homodimer by using structure-based virtual screening. Moreover, the binding of the top 5 hits with AGR2 was also validated by molecular dynamic simulation.

Graphic abstract

A validated 3D structure of Anterior Gradient 2 (AGR2) was prepared by homology modeling, which was used in virtual screening of FDA-approved drugs library for the discovery of prospective inhibitors of AGR2–AGR2 homodimer.

     

Weighted ebyev-Ostrowski type inequalities

In account of the famous ebyev inequality,a rich theory has appeared in the literature.We establish some new weighted ebyev type integral inequalitíes.Our proofs are of independent interest and provide new estimates on these types of inequalities.     

Alternate technique for simultaneous measurement of photoionization cross-section of isotopes by TOF mass spectrometer

New measurements of photoionization cross-sections of the lithium isotopes are reported employing a Time of Flight (TOF) mass spectrometer in conjunction with an atomic beam apparatus. Using a two-step selective photoionization and saturation technique, we have simultaneously measured the photoionization cross-section of the 2p excited state of both the isotopes Li⁶ and Li⁷ as 15±2.5 Mb and 18 ±2.5 Mb where as the corresponding number densities have been determined as N₀≈5.3×10¹⁰ atoms/cm³ and N₀≈6.2×10¹¹ atoms/cm³ respectively.     

188Rhenium-EDTMP: A potential therapeutic bone agent

Bone seeking radiopharmaceuticals such as ethylenediaminetetramethylene phosphonate (EDTMP) complexes of ¹⁵³Sm and ¹⁶⁶Ho are receiving considerable attention for therapeutic treatment of bone metastases. Rhenium-188 has both beta-particle emissions for a therapeutic effect and gamma-emissions for imaging and it is available from an in-house generator system similar to the current ^99mTc generator, which makes it convenient for clinical use. The preparation of ¹⁸⁸Re-EDTMP is described using ¹⁸⁸Re, which was obtained from the alumina-based ¹⁸⁸W/¹⁸⁸Re generator. Dependence of the radiolabeling yield of ¹⁸⁸Re-EDTMP on reducing agent concentration, EDTMP concentration, incubation time, pH and addition of carrier was examined. In the case of optimum conditions, the radiolabeling yields of ¹⁸⁸Re-EDTMP were ~98% for carrier-free as well as carrier-added ¹⁸⁸Re. The addition of ascorbic acid plays an important role in the stability of carrier-free as well as carrier-added ¹⁸⁸Re-EDTMP preparations. The biodistribution of carrier-free and carrier-added ¹⁸⁸Re-EDTMP compounds in rats was also studied. The results show that ¹⁸⁸Re (carrier-added)-EDTMP is a potential bone pain palliation radiopharmaceutical due to its high skeletal uptake, rapid blood clearance and relatively low soft tissue absorption.     

The separation–preconcentration and determination of ultra-trace gold in water and solid samples by dispersive liquid–liquid microextraction using 4-ethyl-1(2-(4-(4-nitrophenyl)piperazin-1-yl)acetyl)thiosemicarbazide) as chelating agent and flame atomic absorption spectrometry

A selective separation and preconcentration method for the determination of gold ions in water and ore samples has been developed using dispersive liquid–liquid microextraction, followed by flame atomic absorption spectrometry. 4-Ethyl-1(2-(4-(4-nitrophenyl)piperazin-1-yl)acetyl)thiosemicarbazide) (NPPTSC) has been used for the first time as new chelating reagent. A mixture of ethanol (dispersive solvent) and carbon tetrachloride (extraction solvent) was used. Some parameters affecting the extraction procedure including the type and volume of the extracting and dispersive solvents, HNO₃ concentration, the chelating agent amount, volume of sample, and foreign ions have optimized. Also, the complex formation between gold ions and the ligand has been investigated in a methanol–water solution (1:1) using UV–visible spectrometry. The spectrophotometric titration data showed that of Au–NPPTSC complex composition was found to be 3:2. After optimizing the instrumental and experimental parameters, we achieved a detection limit of 1.5 µg L^?1, a preconcentration factor of 50, and a linear dynamic range of 10.0–400.0 µg L^?1. The relative standard deviation obtained 2.1% at 50 µg L^?1 for gold ions (n = 10). The proposed method was successfully performed for the determination of gold in certified reference material, environmental water, and ore samples.