NLO response of derivatives of benzene, stilbene and diphenylacetylene：MP2 and DFT calculations

MP2 method and different functionals such as M06-HF, M06-2X, CAM-B3 LYP, PBE0, B3 LYP and M06 L incorporating different XC amounts were used to calculate the static first hyperpolarizabilies β(0) of eight molecules which are derivatives of benzene, stilbene and diphenylacetylene. The values were then compared to the experimental ones. The M06-2X functional was then selected for further calculations. NBO calculations were also performed to define the intramolecular charge transfer in each molecule. TD-DFT calculations were performed taking into account the solvent effect using the IEF-PCM formalism. Some parameters characterizing the vertical transitions such as the wavelength of the maximum absorption λ_(max) were compared to the experimental ones. Finally,solvation Gibbs free enthalpy ΔG_(solv) values have also been examined in order to determine which the specific solvent for a given molecule is.

Optimised NSAIDs-loaded Biocompatible Nanoparticles

In this formulation study,biocompatible non steroidal anti-inflammatory(NSAIDs)-loaded nanoparticles were designed as models to be further integrated in a prosthesis surface functionalization.A modified spontaneous emulsion-solvent diffusion methodology was used to produce drug-loaded PLGA nanoparticles without any purification or solvent evaporation requirements.Formulation parameters,such as lactide/glycolide ratio,polymer concentration,solvent/non solvent ratio and non solvent phase,as well as the non ionic tensioactive P188 co-precipitation composition were systematically explored.The optimized formulation(mean size:145 nm,surface charge:-13 m V) was employed to encapsulate various amounts of NSAIDs in a simple and scalable manner.The drug release was characterized in vitro by a complete release for 48 h.These results encourage upcoming preliminary steps for in vivo experiments of prosthesis surface functionalization.

Theoretical Study on the Origins of the Gap Bowing in Mg_xZn_1–xO Alloys

The full potential linear muffin-tin orbital (FP-LMTO) method was applied to study the structural and electronic properties of the compounds MgO, ZnO and their alloy MgxZn1–xO in the zincblende and NaCl structures. Results are obtained using the local density approximation (LDA), the ground-state properties like lattice constant and bulk modulus obtained agree very well with experimental and other theoretical calculations. The effect of composition on lattice constant from Vegard’s law and the bulk modulus was investigated. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. It is concluded that the energy band gap bowing is primarily due to chemical charge-transfer effect. Contribution of volume deformation and structural relaxation to the gap bowing parameter is found to be very small.

Intracellular behaviour of samarium and europium in lactating mammary gland

The subcellular localization of samarium and europium, two rare-earths, increasingly used in both medical and industrial fields, has been studied in several organs such as liver and kidney but never in the mammary gland despite of its importance in the biology of lactation and nutrition domains. The intracellular behaviour of samarium and europium after their intra-peritoneal administration in the lactating mammary gland cells was investigated. The results showed the presence of very electron dense deposits in the glandular epithelial cell lysosomes. These particular lysosomes were never observed in the mammary cell lysosomes of control rats. These intralysosomal deposits were probably composed of insoluble samarium or europium phosphates by analogy with previous studies, the transmission electron microscopy, the ion mass microscopy and the electron probe microanalysis, and other techniques allowing the identification of the chemical structure of the intralysosomal deposits.