Unified scheme for correlations using linear relative entropy

A linearized variant of relative entropy is used to quantify in a unified scheme the different kinds of correlations in a bipartite quantum system. As illustration, we consider a two-qubit state with parity and exchange symmetries for which we determine the total, classical and quantum correlations. We also give the explicit expressions of its closest product state, closest classical state and the corresponding closest product state. A closed additive relation, involving the various correlations quantified by linear relative entropy, is derived.     

Ab initio calculation of the elastic properties and the lattice dynamics of the AlAs x Sb1−x alloy under pressure

The lattice dynamics and the elastic properties of the ternary AlAs _x Sb_1?x alloy have been studied using the density-functional perturbation theory within the local density approximation and employing the virtual-crystal approximation. We study the variation of the optical phonon frequencies (ω_TO and ω_LO), the high-frequency (?_∞) and static (?₀) dielectric coefficients, the dynamic effective charge (Z*) and the elastic constants (C ₁₁, C ₁₂, C ₄₄) as a function of the composition (x) and the pressure. We have also predicted the behavior of the optical and acoustical phonons with composition x at the X and L high symmetry points under pressure and determined the Grüneisen parameter. We have found that no mechanical instabilities are associated with the structural transition at high pressures for all compositions.     

Quantum encoding based on optical phase states and mutually unbiased bases in the presence of several eavesdroppers

We investigate quantum key distribution where information is carried by a d-level optical quantum system. The sender uses the mutually unbiased bases generated from the phase states of the quantum system. We consider the effects of several intercept and resend attacks. We derive explicitly the mutual information between the legitimate parties as well as the mutual information between the sender and the different eavesdroppers in the communication channel. We discuss the security of the cryptographic scheme and present some numerical analysis.     

Highly sensitive non-enzymatic glucose sensor based on copper oxide nanorods

Journal of Nanoparticle Research - Highly sensitive low-cost non-enzymatic glucose sensor of copper oxide (CuO) nanorods (NRs) was successfully fabricated using a two-step anodization method with...     

Nuclear magnetic relaxation without spin diffusion in polymers at interfaces

We consider theoretically the possibility of solid state NMR experiments with frozen linear polymer chains at interfaces. Three different cases are studied, namely, when the macromolecules are grafted on the surface, when they are adsorbed, and when they are very strongly adsorbed from a melt that is subsequently washed by a good solvent. The latter case is somewhat intermediate between the two former ones. For each case, we consider the relaxation when paramagnetic centers are located on the surface. We show that the shape of the relaxation curves depends critically on the monomer concentration profile, and exhibits characteristic power-law variations.     

Comment on “Debye temperature and melting point of II‐VI and III‐V semiconductors” [Cryst. Res. Technol. 45, No. 9, 920–924 (2010)]

In the present work, we have readjusted some empirical parameters obtained by Kumar et al. in their work which contains some numerical errors.     

Structure of interpenetrating polymer networks

A possible model for the formation of interpenetrating polymer networks is suggested. Phase separation is assumed to be faster than gelation. This implies that domains rich in either component grow first until late stages of spinodal decomposition. In these domains, short linear chains are crosslinked, leading to large branched macromolecules. Growth of the domains is slowed down by the presence of crosslinked polymers. It is assumed that it is stopped when the sizes of the domains and of the branched macromolecules are comparable. The resulting domains are significantly larger than the average distance between crosslinks. These results are supported by recent neutron scattering results on a poly(carbonate-urethane)/polyvinyl pyridine interpenetrating network. © 1998 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 36: 1507–1512, 1998     

Synthesis,Crystal Structure,Quantum Chemical Analysis,Electrochemical Behavior,and Antibacterial and Photocatalytic Activity of Co Complex with Pyridoxal-(S-Methyl)-isothiosemicarbazone Ligand

New complex Co(III) with ligand Pyridoxal-S-methyl-isothiosemicarbazone, (PLITSC) was synthesized. X-ray analysis showed the bis-ligand octahedral structure of the cobalt complex [Co(PLITSC-H)₂]BrNO₃·CH₃OH (compound 1). The intermolecular interactions governing the crystal structure were described by the Hirsfeld surface analysis. The structure of compound 1 and the corresponding Zn complex (([Zn(PLTSC)(H₂O)₂]SO₄·H₂O)) were optimized at the B3LYP/6–31 + G (d,p)/LanL2DZ level of theory, and the applicability was assessed by comparison with the crystallographic structure. The natural bond orbital analysis was used for the discussion on the stability of formed compounds. The antibacterial activity of obtained complexes towards S. aureus and E. coli was determined, along with the effect of compound 1 on the formation of free radical species. Activity of compound 1 towards the removal of methylene blue was also investigated. The voltammograms of these compounds showed the reduction of metal ions, as well as the catalyzed reduction of CO₂ in acidic media.     

K-means clustering analysis,ADME/pharmacokinetic prediction,MEP, and molecular docking studies of potential cytotoxic agents

Structural Chemistry - In this paper, a combined approach based on a k-means algorithm and statistical analysis has been applied successfully to classify 500 cytotoxic agents using 21 molecular...