Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8)

The precursor of the metal-insulator transition is studied at ab initio level in linear chains of equally spaced lithium atoms. In particular, full configuration interaction calculations (up to 1 x 10(9) determinants) are performed, in order to take into account the different nature of the wave function at different internuclear distances. Several indicators of the Metal-Insulator transition (minimum of the energy gap, maximum of the localization tensor or of the polarizability) are considered and discussed. It is shown that the different indicators give concordant results, showing a rapid change in the nature of the wave function at an internuclear distance of about 7 bohrs.     

Validation of a new reversed-phase high-performance liquid chromatography method for separation and quantification of bovine milk protein genetic variants

A new RP-HPLC method for the separation and quantification of the most common genetic variants of bovine milk proteins is described. A reversed-phase analytical column C8 (Zorbax 300SB-C8 RP, 3.5 microm, 300A, 150 x 4.6 I.D.) was used. All the most common casein (CN) and whey protein genetic variants, including beta-CN(I) were detected and separated simultaneously in less then 40 min, with the exception of alpha(S1)-CN(B) and CN(C) variants. Purified protein genetic variants were employed in calibration and showed different absorbances at 214 nm. The procedure was developed using 40 raw individual milk samples of cows belonging to four different breeds and certified skim milk powder BCR-063R. Method validation consisted in testing linearity, repeatability, reproducibility and accuracy. A linear relationship (R(2)>0.99) between the concentrations of proteins and peak areas was observed over the concentration range, with low detection limits. Repeatability and reproducibility were satisfactory for both retention times and peak areas. The RSD of peak areas ranged from 0.92 to 4.32% within analytical day and from 0.85 to 9.52% across analytical days. The recoveries, calculated using mixtures of samples previously quantified, ranged from 98.1 to 103.7%.     

Targets looking for drugs: a multistep computational protocol for the development of structure-based pharmacophores and their applications for hit discovery

Pharmacophoresthree-dimensional (3D) arrangements of essential features enabling a molecule to exert a particular biological effectconstitute a very useful tool in drug design both in hit discovery and hit-to-lead optimization process. Two basic approaches for pharmacophoric model generation can be used by chemists, depending on the availability or not of the target 3D structure. In view of the rapidly growing number of protein structures that are now available, receptor-based pharmacophore generation methods are becoming more and more used. Since most of them require the knowledge of the 3D structure of the ligand-target complex, they cannot be applied when no compounds targeting the binding site of interest are known. Here, a GRID-based procedure for the generation of receptor-based pharmacophores starting from the knowledge of the sole protein structure is described and successfully applied to address three different tasks in the field of medicinal chemistry.     

Zirconium phosphate/phosphonate multilayered films based on push-pull stilbazolium salt: synthesis, characterization and second harmonic generation

The preparation of materials featuring enhanced second harmonic generation (SHG) values by self-assembly of molecules characterized by high second-order non-linear optic (NLO) activity is nowadays an important and challenging field of research. In order to show SHG the material must have an acentric structure with the dipoles of the molecular components oriented in the same direction and this is synthetically fairly difficult to achieve. This study describes the synthesis of the push-pull stilbazolium salt and its assembly in multilayered acentric thin films, on quartz glass surface, by using the zirconium phosphate/phosphonate (Zr-PO(x)) technique. A particular care has been paid to the optimization of the surface preparation and of the deposition conditions. This allows to obtain highly homogeneous lamellar inorganic-organic materials showing satisfactory second harmonic generation (SHG) values together with high chemical, thermal and mechanical stabilities which are necessary for their integration in optoelectronic devices.     

Iridoidic pattern in endemic Sardinian plants: the case of Galium species

The monoterpenoid fractions of three endemic Galium ssp. (Rubiaceae) from Sardinia Island were examined and compared with the iridoidic pattern yet known in Galium species. This comparison evidenced theirs endemic characters. In particular, in G.corsicum and in G. glaucophyllum loganic acid was isolated and identified for the first time in Galium genus. In G. schmidii a rare iridoid is present, 10-hydroxy-loganin, whose presence in this genus was evidenced only in G. mollugo and loganin isolated for the first time.     

Attainable superheat of argon-helium, argon-neon solutions

The method of lifetime measurement has been used to investigate the kinetics of spontaneous boiling-up of superheated argon-helium and argon-neon solutions. Experiments were made at a pressure of p = 1.5 MPa and concentrations up to 0.33 mol% in the range of nucleation rates from 10 (4) to 10 (8) s (-1) m (-3). The homogeneous nucleation regime has been distinguished. With good agreement between experimental data and homogeneous nucleation theory in temperature and concentration dependences of the nucleation rate, a systematic underestimation by 0.25-0.34 K has been revealed in superheat temperatures over the saturated line attained by experiment as compared with theoretical values calculated in a macroscopic approximation. The revealed disagreement between theory and experiment is connected with the dependence of the properties of new-phase nuclei on their size.     

Composition and content of seed flavonoids in forage and grain legume crops

Flavonoid content and composition in 124 accessions of forage and grain legumes was assessed by means of HPLC-DAD and HPLC-ESI-MS analyses of seed extracts. Excluding soybean, only 7 out of 77 grain legume accessions exhibited a total flavonoid content higher than 0.1 mg/g fresh seed weight (mean content 0.33 +/- 0.31 mg/ g fresh seed weight); while in 38 out of 47 forage legume, the mean flavonoid content was 1.49 +/- 0.89 mg/g fresh seed weight. On the basis of their higher seed flavonoid content and agronomic relevance, two grain and five forage legume accessions were selected for further HPLC-ESI-MS analyses aimed to identify bioactive compounds. Chemical analysis of the selected accessions permitted the identification of several flavonoids with pharmaceutical properties such as vitexin in Vigna angularis and Trigonella foenum-graecum, quercetin in all Trifolium spp and Medicago sativa, taxifolin in Trifolium pratense and Trifolium alexandrinum, myricetin in Trifolium repens, kaempferol in Phaseolus vulgaris and T. repens and luteolin in M. sativa and T. alexandrinum. Since much of literature information is regarding flavonoid content and composition of the green part of legume species, the obtained results contributed to fill the gap in knowledge about flavonoid content at the seed level.     

LDPC codes from the Hermitian curve

In this paper, we study the code which has as parity check matrix the incidence matrix of the design of the Hermitian curve and its (q + 1)-secants. This code is known to have good performance with an iterative decoding algorithm, as shown by Johnson and Weller in (Proceedings at the ICEE Globe com conference, Sanfrancisco, CA, 2003). We shall prove that has a double cyclic structure and that by shortening in a suitable way it is possible to obtain new codes which have higher code-rate. We shall also present a simple way to constructing the matrix via a geometric approach.      

Photoluminescence of Homoleptic Lanthanide Complexes With Tris(benzotriazol-1-yl)borate

Bright photoluminescent neutral complexes having general formula [Ln(tbtz)₃] (Ln?=?Eu, Tb; tbtz?=?tris(benzotriazol-1-yl)borate) were obtained by reacting K[tbtz] with EuCl₃ and TbCl₃. The emissions in the visible range, related to the f-f transitions of the trivalent lanthanide ions, are observable upon excitation with wavelengths shorter than 350 nm. The most intense emission bands correspond to the ⁵D₀?→?⁷F₄ transition at 699 nm for the europium complex and to the ⁵D₄?→?⁷F₅ transition at 542 nm for the terbium derivative. The luminescence is in all the cases mostly associated with the antenna-effect from the coordinated tbtz ligands. The synthetic approach was successfully extended to the preparation of the analogous yttrium and gadolinium derivatives. Tricapped trigonal prismatic geometry was attributed to the complexes on the basis of luminescence data and DFT calculations. Highly photoluminescent plastic materials were obtained by embedding small amounts of [Eu(tbtz)₃] or [Tb(tbtz)₃] in poly(methyl methacrylate).