Geometric measure of pairwise quantum discord for superpositions of multipartite generalized coherent states

We give the explicit expressions of the pairwise quantum correlations present in superpositions of multipartite coherent states. A special attention is devoted to the evaluation of the geometric quantum discord. The dynamics of quantum correlations under a dephasing channel is analyzed. A comparison of geometric measure of quantum discord with that of concurrence shows that quantum discord in multipartite coherent states is more resilient to dissipative environments than is quantum entanglement. To illustrate our results, we consider some special superpositions of Weyl–Heisenberg, SU(2)$\mathit{SU}(2)$ and SU(1,1)$\mathit{SU}(1,1)$ coherent states which interpolate between Werner and Greenberger–Horne–Zeilinger states.     

Characterization of quenched-in vacancies in Fe–Al alloys

Physical and mechanical properties of Fe–Al alloys are strongly influenced by atomic ordering and point defects. In the present work positron lifetime (LT) measurements combined with slow positron implantation spectroscopy (SPIS) were employed for an investigation of quenched-in vacancies in Fe–Al alloys with the Al content ranging from 18 to 49 at.%. The interpretation of positron annihilation data was performed using ab-initio   theoretical calculations of positron parameters. Quenched-in defects were identified as Fe-vacancies. It was found that the lifetime of positrons trapped at quenched-in defects increases with increasing Al content due to an increasing number of Al atoms surrounding the Fe vacancies. The concentration of quenched-in vacancies strongly increases with increasing Al content from ≈10⁻⁵$\approx {10}^{-5}$ in Fe₈₂Al₁₈${\mathrm{Fe}}_{82}{\mathrm{Al}}_{18}$ (i.e. the alloy with the lowest Al content studied) up to ≈10⁻¹$\approx {10}^{-1}$ in Fe₅₁Al₄₉${\mathrm{Fe}}_{51}{\mathrm{Al}}_{49}$ (i.e. the alloy with the highest Al content studied in this work).     

Transformations of diphenylphosphinothioic acid tertiary amides mediated by directed ortho metallation

ortho-Lithiation of N,N-diisopropyl-P,P-diphenylphosphinothioic amide using n-BuLi in the presence of TMEDA in diethyl ether followed by electrophilic trapping is described as an efficient method for the synthesis of ortho-functionalised derivatives in high yields. The structural modification of the phosphinothioic amide includes C-X (X = P, S, Si, Sn, I) and C-C bond forming reactions with a large variety of electrophiles. Additional applications based on functional group transformations are also reported. They include imine formation, desulfurization and Suzuki cross-coupling reactions on selected compounds.     

Monotonicity of L?wner operators and its applications to symmetric cone complementarity problems

We prove necessary and sufficient conditions for locally Lipschitz L?wner operators to be monotone, strictly monotone and strongly monotone. Utilizing our characterization of the strict monotonicity of L?wner operators, we generalize Mangasarian class of Nonlinear Complementarity Problem (NCP)-functions to the setting of symmetric cone complementarity problem. This affirmatively answers a question of Tseng [Math Program 83:159–185, 1998].     

Step size strategies for the numerical integration of systems of differential equations

In this study, the step size strategies are obtained such that the local error is smaller than the desired error level in the numerical integration of a type of nonlinear equation system in interval [_t0,T]$[t_0,T]$. The algorithms are given for calculating step sizes and numerical solutions according to these strategies. The algorithms are supported by the numerical examples.     

Interactive quantum chemistry: a divide-and-conquer ASED-MO method

We present interactive quantum chemistry simulation at the atom superposition and electron delocalization molecular orbital (ASED-MO) level of theory. Our method is based on the divide-and-conquer (D&C) approach, which we show is accurate and efficient for this non-self-consistent semiempirical theory. The method has a linear complexity in the number of atoms, scales well with the number of cores, and has a small prefactor. The time cost is completely controllable, as all steps are performed with direct algorithms, i.e., no iterative schemes are used. We discuss the errors induced by the D&C approach, first empirically on a few examples, and then via a theoretical study of two toy models that can be analytically solved for any number of atoms. Thanks to the precision and speed of the D&C approach, we are able to demonstrate interactive quantum chemistry simulations for systems up to a few hundred atoms on a current multicore desktop computer. When drawing and editing molecular systems, interactive simulations provide immediate, intuitive feedback on chemical structures. As the number of cores on personal computers increases, and larger and larger systems can be dealt with, we believe such interactive simulations-even at lower levels of theory-should thus prove most useful to effectively understand, design and prototype molecules, devices and materials.     

Dynamics of locally rotationally symmetric Bianchi type VIII cosmologies with anisotropic matter

This paper is a study of the effects of anisotropic matter sources on the qualitative evolution of spatially homogenous cosmologies of Bianchi type VIII. The analysis is based on a dynamical system approach and makes use of an anisotropic matter family developed by Calogero and Heinzle which generalises perfect fluids and provides a measure of deviation from isotropy. Thereby the role of perfect fluid solutions is put into a broader context. The results of this paper concern the past and future asymptotic dynamics of locally rotationally symmetric solutions of type VIII with anisotropic matter. It is shown that solutions whose matter source is sufficiently close to being isotropic exhibit the same qualitative dynamics as perfect fluid solutions. However a high degree of anisotropy of the matter model can cause dynamics to differ significantly from the vacuum and perfect fluid case.     

Strengthening the Connection between Science,Society and Environment to Develop Future French and European Bioeconomies: Cutting-Edge Research of VAALBIO Team at UCCS

The development of the future French and European bioeconomies will involve developing new green chemical processes in which catalytic transformations are key. The VAALBIO team (valorization of alkanes and biomass) of the UCCS laboratory (Unité de Catalyse et Chimie du Solide) are working on various catalytic processes, either developing new catalysts and/or designing the whole catalytic processes. Our research is focused on both the fundamental and applied aspects of the processes. Through this review paper, we demonstrate the main topics developed by our team focusing mostly on oxygen- and hydrogen-related processes as well as on green hydrogen production and hybrid catalysis. The social impacts of the bioeconomy are also discussed applying the concept of the institutional compass.     

Characterization and Oxidation of Magnetron Sputtered Fe-Al Intermetallic Alloys

Fe-Al intermetallic alloys have been considered as protective materials against corrosion. We have studied the properties of such intermetallic coatings Fe _x Al_1?x (x ≤ 0.5) on the aluminum-rich side and their oxidation behaviour. The samples were prepared using rf-magnetron sputtering. The composition and layer thickness were determined by Rutherford Backscattering Spectrometry (RBS) and high-resolution scanning electron microscopy (HRSEM). Conversion Electron Mössbauer Spectroscopy (CEMS) and X-Ray Diffraction (XRD) were applied for phase analysis. We report here on the oxidation of such coatings.