Impact of Halogen Termination and Chain Length on π-Electron Conjugation and Vibrational Properties of Halogen-Terminated Polyynes.

We explored the optoelectronic and vibrational properties of a new class of halogen-terminated carbon atomic wires in the form of polyynes using UV-vis, infrared absorption, Raman spectroscopy, X-ray single-crystal diffraction, and DFT calculations. These polyynes terminate on one side with a cyanophenyl group and on the other side, with a halogen atom X (X = Cl, Br, I). We focus on the effect of different halogen terminations and increasing lengths (i.

Molecular Mechanism of the Piezoelectric Response in the β-Phase PVDF Crystals Interpreted by Periodic Boundary Conditions DFT Calculations.

A theoretical approach based on Periodic Boundary Conditions (PBC) and a Linear Combination of Atomic Orbitals (LCAO) in the framework of the density functional theory (DFT) is used to investigate the molecular mechanism that rules the piezoelectric behavior of poly(vinylidene fluoride) (PVDF) polymer in the crystalline β-phase. We present several computational tests highlighting the peculiar electrostatic potential energy landscape the polymer chains feel when they change their orientation by a rigid rotation in the lattice cell. We demonstrate that a rotation of the permanent dipole through chain rotation has a rather low energy cost and leads to a lattice relaxation.

Effect of buoyancy loads on the tsunami fragility of existing reinforced concrete frames including consideration of blow-out slabs.

Currently available performance-based methodologies for assessing the fragility of structures subjected to tsunami neglect the effects of tsunami-induced vertical loads due to internal buoyancy. This paper adopts a generalized methodology for the performance assessment of structures that integrates the effects of buoyancy loads on interior slabs during a tsunami inundation. The methodology is applied in the fragility assessment of three case-study frames (low, mid and high-rise), representative of existing masonry-infilled reinforced concrete (RC) buildings typical of Mediterranean region.

Imported malaria in children: A 13 years retrospective study.

Malaria is not endemic in Italy, however every year about 600-700 imported cases are detected in people born or living in Italy who return from a stay in their country of origin (visiting friends and relatives - VFR). Children account for 20% of this population and they have an higher risk of severe disease. Socio-economic problems and deficiencies in the doctor-patient relationship often lead to a lack of awareness of the importance of prophylaxis, making the category of VFRs at increased risk of disease.

Food chain information systems in medium- and smallsized slaughterhouses of central Italy and organ and carcass condemnations: A five-year survey.

The flow of information between farms and slaughterhouses about animal health, is a fundamental process for modern meat inspection. The information provided by Food Chain Information (FCI) systems in medium-small sized slaughterhouses in central Italy, focusing on the data provided on the animal's health status, was performed through a five-year survey together with the number of organ and carcass condemnation for bovine, swine and ovine. The annual prevalence of condemnation was higher in bovine (from 10.