Laser nanosources based on planar photonic crystals as new platforms for nanophotonic devices

Two-dimensional photonic crystal lasers have been fabricated on III–V semiconductor slabs. Tuning of the spontaneous emission in micro and nanocavities has been achieved by accurate control of the slab thickness. Different structures, some of them of new application to photonic crystal lasers, have been fabricated like the Suzuki-phase or the coupled-cavity ring-like resonators. Laser emission has been obtained by pulsed optical pumping. Optical characterization of the lasing modes have been performed showing one or more laser peaks centred around 1.55 μm. Far field characterization of the emission pattern has been realized showing different patterns depending on the geometrical shape of the structures. These kinds of devices may be used as efficient nanolaser sources for optical communications or optical sensors.     

Rm Values, retention times and π values of a series of potentially mutagenic nitroimidazo[2,1-b]thiazoles

The R_m values and retention times of a series of nitroimidazo[2,1-b]thiazoles were obtained by means of thin-layer and high-performance liquid chromatography, respectively. Extrapolated R_m and log k′ values were correlated in a statistically significant way with π values calculated according to the literature.     

Synthesis and herbicidal properties of 3-(2-oxo-1-imidazolidinyliminomethyl)indoles

The reaction of 1-substituted 2-chloroindole-3-carboxaldehydes with 1-amino-2-imidazolidinone gave a series of 1-substituted 2-chloro-3-(2-oxo-1-imidazolidinyliminomethyl)indoles which were evaluated as potential herbicides. The level of biological activity was not sufficient to warrant further investigation.     

Evaluation of docking/scoring approaches: A comparative study based on MMP3 inhibitors

An increasing number of docking/scoring programs are available that use different sampling and scoring algorithms. A reliable scoring function is the crucial element of such approaches. Comparative studies are needed to evaluate their current capabilities. DOCK4 with force field and PMF scoring as well as FlexX were used to evaluate the predictive power of these docking/scoring approaches to identify the correct binding mode of 61 MMP-3 inhibitors in a crystal structure of stromelysin and also to rank them according to their different binding affinities. It was found that DOCK4/PMF scoring performs significantly better than FlexX and DOCK4/FF in both ranking ligands and predicting their binding modes. Most notably, DOCK4/PMF was the only scoring/docking approach that found a significant correlation between binding affinity and predicted score of the docked inhibitors. However, comparing only those cases where the correct binding mode was identified (scoring highest among sampled poses), FlexX showed the best `fine tuning' (lowest rmsd) in predicted binding modes. The results suggest that not so much the sampling procedure but rather the scoring function is the crucial element of a docking program.     

A relaxed constant positive linear dependence constraint qualification and applications

In this work we introduce a relaxed version of the constant positive linear dependence constraint qualification (CPLD) that we call RCPLD. This development is inspired by a recent generalization of the constant rank constraint qualification by Minchenko and Stakhovski that was called RCRCQ. We show that RCPLD is enough to ensure the convergence of an augmented Lagrangian algorithm and that it asserts the validity of an error bound. We also provide proofs and counter-examples that show the relations of RCRCQ and RCPLD with other known constraint qualifications. In particular, RCPLD is strictly weaker than CPLD and RCRCQ, while still stronger than Abadie’s constraint qualification. We also verify that the second order necessary optimality condition holds under RCRCQ.     

Ab Initio calculations of the anisotropic dielectric tensor of GaAs/AlAs superlattices

The static dielectric properties of (001)(GaAs)(p)/(AlAs)(p) superlattices have been calculated as a function of their period p for 1< or = p < or =12, starting from density-functional theory. The interplay between quantum confinement and local field effects is shown to be crucial. For light polarized in the growth direction it leads to the otherwise surprising justification of the use of a classical effective medium theory, even for the smallest periods. Only the inclusion of both contributions allows in ab initio and in semiempirical calculations to reproduce the experimentally observed birefringence.