Photorefractive solitons embedded in gratings in centrosymmetric crystals

We investigate (1+1D) spatial optical solitons embedded in a fixed-volume grating in centrosymmetric photorefractive crystals. We numerically identify a two-parameter soliton family and deduce both its existence surface and soliton profiles. For shallow gratings, the soliton Fourier spectrum exhibits three lobes located at the reciprocal lattice points -K, 0, and K. Soliton trapping is a consequence of both the self-induced nonlinear waveguide and the grating reflectivity, which prevents the breakaway of the lateral components. To provide a preliminary evaluation of soliton stability, we also investigate the propagation of slightly perturbed soliton profiles.     

Rotation Number and Exponential Dichotomy for Linear Hamiltonian Systems: From Theoretical to Numerical Results

The paper considers the rotation number for a family of linear nonautonomous Hamiltonian systems and its relation with the exponential dichotomy concept. We propose numerical techniques to compute the rotation number and we employ them to infer when a given system enjoys or not an exponential dichotomy. Comparisons with QR-based techniques for exponential dichotomy will give new insights on the structure of the spectrum for the one-dimensional quasi-periodic Schrödinger operator. Experiments on the two dimensional Schrödinger equation will be presented as well.     

The nature of Ru-NO bonds in ruthenium tetraazamacrocycle nitrosyl complexes--a computational study

Ruthenium complexes including nitrosyl or nitrite complexes are particularly interesting because they can not only scavenge but also release nitric oxide in a controlled manner, regulating the NO-level in vivo. The judicious choice of ligands attached to the [RuNO] core has been shown to be a suitable strategy to modulate NO reactivity in these complexes. In order to understand the influence of different equatorial ligands on the electronic structure of the Ru-NO chemical bonding, and thus on the reactivity of the coordinated NO, we propose an investigation of the nature of the Ru-NO chemical bond by means of energy decomposition analysis (EDA), considering tetraamine and tetraazamacrocycles as equatorial ligands, prior to and after the reduction of the {RuNO}(6) moiety by one electron. This investigation provides a deep insight into the Ru-NO bonding situation, which is fundamental in designing new ruthenium nitrosyl complexes with potential biological applications.     

Metabolomics applied to urine samples in childhood asthma; differentiation between asthma phenotypes and identification of relevant metabolites

Asthma is a heterogeneous disorder and one of the most common chronic childhood diseases. An improved characterization of asthma phenotypes would be invaluable for the understanding of the pathogenic mechanisms and the correct treatment of this disease. The aim of this pilot study was to explore the potential of metabolomics applied to urine samples in characterizing asthma, and to identify the most representative metabolites. Urine samples of 41 atopic asthmatic children (further subdivided in sub-groups according to the symptoms) and 12 age-matched controls were analyzed. Untargeted metabolic profiles were collected by LC-MS, and studied by multivariate analysis. The group of the asthmatics was differentiated by a model that proved to be uncorrelated with the chronic assumption of controller drugs on the part of the patients. The distinct sub-groups were also appropriately modeled. Further investigations revealed a reduced excretion of urocanic acid, methyl-imidazoleacetic acid and a metabolite resembling the structure of an Ile-Pro fragment in the asthmatics. The meaning of these findings was discussed and mainly correlated with the modulation of immunity in asthma. Metabolic profiles from urines have revealed the potential to characterize asthma and enabled the identification of metabolites that may have a role in the underlying inflammation.     

Synthetic approach toward cis-disubstituted γ- and δ-lactones through enantioselective dialkylzinc addition to aldehydes: application to the synthesis of optically active flavors and fragrances

A versatile and straightforward approach to optically active cis-4,5-disubstituted γ- and δ-lactones by catalytic enantioselective addition of dialkyzincs to cinnamic aldehydes and RCM ring closure has been reported. The synthetic importance of the enantioselective dialkylzinc alkylation of aldehydes has been thus widened. Such an approach has then been employed for the enantioselective synthesis of naturally occurring γ-lactone flavors like (S)-5-ethyl-butanolide (6a) and (4S,5S)-cis-whisky lactone (6b) and extended to the preparation of δ-lactones like (5S,6S)-5-methyl-6-ethylpentanolide (9a), precursor of the pheromone serricornin.     

Determination of triazines and amides in water using solid phase microextraction coupled with GC-MS

Summary Solid phase microextraction was coupled with gas chromatography-mass spectrometry (SPME-GC-MS) to screen for sixteen nitrogen-containing compounds, including herbicides, in water samples. The effects of stirring, extraction time, pH, salt concentration and the choice of fiber coating material were evaluated. The repeatability was in the range of 0.72–18.2 (CV % at 200 ng·L⁻¹) and the reproducibility, in the range of 5.4–34 (at 500 ng·L⁻¹).     

An Integer Goal Programming Model to Allocate Offices to Staff in an Academic Institution

This paper investigates the problem of allocating office space to members of staff in an academic institution. We identify several conflicting objectives and formulate an integer pre-emptive goal programming model to address them. Using data from a pilot site of the University of Westminster, UK, we then experiment with alternative rankings of the objectives. Finally, given the plans to consolidate the activities of this university into fewer sites and the resulting need to relocate some staff members, we discuss how this model can be used to ensure that this process is carried out with the least possible inconvenience.