Current Physical Chemistry - Volume 3, Issue 4, 2013

Wurtzite-structured ZnS nanostructures have been synthesized by means of a microwave-solvothermal method at 140°C using three precursors (chloride, nitrate and acetate). Different techniques such as X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), Fourier transform infrared (FT-IR) spectroscopy, ultraviolet–visible (UV–vis) absorption spectroscopy and photoluminescence (PL) measurements Read More

Ba1-xZr0.8Y0.2O3-δ(x = 0, 0.025, 0.05 and 0.075) powders were successfully prepared via a combustion method. Coupled with La0.6Sr0.4Co0.2Fe0.8O3-δ (LSCF), LSCF-Ba1-xZr0.8Y0.2O3-δ composite powders were evaluated as potential cathode materials for proton-conducting solid oxide fuel cells (SOFCs). LSCF showed chemical compatibility with Ba1-xZr0.8Y0.2O3-δ powders up to 1000 °C. LSCF-Ba Read More

SrTiO3, SrTi0.99Nd0.01O3 and Sr0.99Nd0.01TiO3 thin films were synthesized by pulsed laser deposition at 700 °C on different substrates (silica, R-sapphire, (100) LaAlO3 and (100) MgO). The influence of Nd3+ substitution into the A and B sites of SrTiO3 perovskite on film growth was studied. The films were characterized by X-ray diffraction (–2, - and φ-scans), micro-Raman spectroscopy, UV–Vis spectroscopy and field-emi Read More

We have studied zinc oxide single-walled nanotubes and the effects of increasing the diameter of the nanotube and the size along its c-axis. The armchair and zigzag structures were calculated using the semiempirical AM1 and ab initio RHF/3-21G method. The Zn-O distance was optimized in order to search for the stable structure minimum energy. The structure of minimum energy for the dZn-O distance is used for the analy Read More

We have investigated novel PIM-1 hybrid inhibitors in cancer using drug design and ADMET studies. Different modeling methods and medicinal chemistry strategies were used including isosteric replacement. We have worked with active inhibitors reported in the literature investigating pharmacophore models, physicochemical and pharmacokinetic properties. We have applied Lipinski's rule of five and synthetic accessibi Read More

A shift of the photoluminescence (PL) emission was observed in ZnS prepared by microwave assisted solvothermal method with the increase of the time in microwave. In this work we reported a study of the optical behavior linking with the structural disorder according to XRD and FEG-TEM results. The reduction of intrinsic defects in the lattice is responsible for the decrease of electronic levels in the band gap changing the P Read More

Alzheimer´s disease (AD) is the most important cause of mental disease in elderly people. The progress of the symptoms of the disease are associated with structural modifications of cholinergic synapses in determined regions of the brain, and consequently the reduction of cholinergic neurotransmission potential. The research on acetylcholinesterase (AChE) has increased due to discoveries indicating the involvement o Read More

The effect of gamma radiation on poly{[2,5-bis(3-(N,N-diethylamino)-1-oxapropyl)-1,4-phenylene]-alt-1,4- phenylene} (PPP); poly{[2,5-bis(3-(N,N-diethylammonium bromide)-1-oxapropyl)-1,4-phenylene]-alt-1,4-phenylene} (PPP-Br); and the polymerized dye poly-1-ethyl-2-[3-(1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propenyl]- 3,3-dimethyl-3H-indolium perchlorate (Poly-CyC) has been investigated. The stabili Read More

Three-strands helical shell structures of M19 (M=Fe, Co, and Ni) nanowires (NWs) are obtained by means of the molecular dynamics (MD) method. The magnetic, optical and electrical transport properties of NWs are investigated. The electronic transport properties of optimized NWs sandwiched between two gold electrodes are investigated using non-equilibrium Green´s function (NEGF) formalism. The DOS, transmission function Read More

Nanotubes and nanowires are promising materials since they show novel physical-chemical properties and potential applications in many new technologies. SnO2 is a semiconductor of n-type with a band gap of 3.6 eV at 300K. Nanotubes of tin oxide have been widely studied. SnO2 nanotubes are known for different applications, e.g., gas sensors, transistors, and solar cells. This semiconductor has been obtained as a Read More

Nanostructured iron (III) oxide (α-Fe2o3) was synthesized using Fe(NO3)3 PEG and different bases (NaOH and NH4OH) as precursors via hydrothermal microwave method. Several experimental techniques were employed to formulate an optic-structural model. The results proved the efficient synthesis of α-Fe2O3 and demonstrated that the material's behavior could be tuned using different conditions in the reaction. Ul Read More

The nature of the orbital ordering in the frustrated spinel CdV2O4 was examined on the basis of first-principles electronic structure calculations. GGA predicts the ferromagnetic half-metallic ground state while GGA+U shows antiferromagnetic Mott insulator with a staggered dxy1dxz1 (V2) and dxy1dyz1 (V1) orbital order. The magnetic moments were found to be close to the experimental results. Results show that electron Read More

Super Paramagnetic Iron-Oxide Nanoparticles (SPION) are currently used as magnetic resonance imaging (MRI) contrast agents. The functionalization of their surface with organic and biocompatible molecules has the purpose to produce carriers selective for different tissues and organs. In this paper, we present the preparation of new cystine-coated ultra small super paramagnetic iron-oxide nanoparticles (USPIO Read More

At elevated temperatures and pressures substances may become supercritical. Supercritical fluids have properties resembling both gasses and liquids, meaning that these fluids are interesting for various applications. This work describes some general aspects of the supercritical phase and the properties of near and supercritical water. The properties of supercritical water are related to the changes in dielectric constant, aut Read More