Anharmonic stabilization of the high-pressure simple cubic phase of calcium

The phonon spectrum of the high-pressure simple cubic phase of calcium, in the harmonic approximation, shows imaginary branches that make it mechanically unstable. In this Letter, the phonon spectrum is recalculated by using density-functional theory ab initio methods fully including anharmonic effects up to fourth order at 50 GPa. Considering that the perturbation theory cannot be employed with imaginary harmonic frequencies, a variational procedure based on the Gibbs-Bogoliubov inequality is used to estimate the renormalized phonon frequencies. The results show that strong quantum anharmonic effects make the imaginary phonons become positive even at zero temperature so that the simple cubic phase becomes mechanically stable, as experiments suggest. Moreover, our calculations find a superconducting T(c) in agreement with experiments and predict an anomalous behavior of the specific heat.     

Impact of geometry on the TM photonic band gaps of photonic crystals and quasicrystals

Here we demonstrate a novel quantitative procedure to pursue statistical studies on the geometric properties of photonic crystals and photonic quasicrystals (PQCs) which consist of separate dielectric particles. The geometric properties are quantified and correlated to the size of the photonic band gap (PBG) for wide permittivity range using three characteristic parameters: shape anisotropy, size distribution, and feature-feature distribution. Our concept brings statistical analysis to the photonic crystal research and offers the possibility to predict the PBG from a morphological analysis.     

Simulation of ion beam extraction and focusing system

The characteristics of ion beam extraction and focused to a volume as small as possible were investigated with the aid of computer code SIMION 3D version 7. This has been used to evaluate the extraction characteristics (accel-decel system) to generate an ion beam with low beam emittance and high brightness. The simulation process can provide a good study for optimizing the extraction and focusing system of the ion beam without any losses and transported to the required target. Also, a study of a simulation model for the extraction system of the ion source was used to describe the possible plasma boundary curvatures during the ion extraction that may be affected by the change in an extraction potential with a constant plasma density meniscus.     

A random coordinate descent algorithm for optimization problems with composite objective function and linear coupled constraints

In this paper we propose a variant of the random coordinate descent method for solving linearly constrained convex optimization problems with composite objective functions. If the smooth part of the objective function has Lipschitz continuous gradient, then we prove that our method obtains an ?-optimal solution in $\mathcal{O}(n^{2}/\epsilon)$ iterations, where n is the number of blocks. For the class of problems with cheap coordinate derivatives we show that the new method is faster than methods based on full-gradient information. Analysis for the rate of convergence in probability is also provided. For strongly convex functions our method converges linearly. Extensive numerical tests confirm that on very large problems, our method is much more numerically efficient than methods based on full gradient information.     

Asymmetric synthesis of (−)-fosfomycin and its trans-(1S,2S)-diastereomer using a biocatalytic reduction as the key step

Fosfomycin is a gram positive and gram negative antibiotic that contains an asymmetric epoxide. An enzyme library was screened for its ability to reduce dimethyl(1-chloro-2-oxopropyl)phosphonate to the corresponding asymmetric chlorohydrin. Homology models were built in MOE, which were shown to accurately model the enzyme–substrate complex displaying the stereoselectivity that we observed. Two enzymes, YDR368w and YHR104w, were chosen for the scale up and synthesis of fosfomycin and its trans-(1S,2S)-diastereomer.     

Synthesis and Stereochemistry of Novel Dibrominated 1,5-Dioxaspiro[5.5]undecane Derivatives

 The synthesis and stereochemistry of new dibrominated spiro-1,3-dioxane derivatives are reported. Investigations by means of NMR methods and single crystal X-ray diffraction for two compounds revealed the high regio- and diastereoselectivity of the bromination reaction of some new spiro-1,3-dioxanes and the asymmetric induction of the chiral carbon atom located in the spiro skeleton.     

Biosensors based on cholinesterase inhibition for insecticides, nerve agents and aflatoxin B1 detection (review)

The present review reports the research carried out during last 9 years on biosensors based on cholinesterase inhibition for nerve agents, organophosphorus and carbammic insecticides, and aflatoxin B₁ detection. Relative applications in environmental and food areas are also reported. Special attention is paid to the optimization of parameters such as enzyme immobilization, substrate concentration, and incubation time in the case of reversible inhibition by aflatoxin B₁ or irreversible inhibition by organophosphorus and carbamic insecticides, and nerve agents in order to optimize and improve the analytical performances of the biosensor. Evaluation of selectivity of the system is also discussed.