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The influence of the non-collinear magnetic configuration on Friedel oscillations is investigated theoretically. Specifically the influence of the magnetic configuration on the induced electric charge in a Néel type domain wall (DW) has been obtained. The well-known Levy and Zhang eigenstates for a linear DW have been employed. Then the dielectric function of this magnetic system has been obtained within the random phase approximation. Results of the current work demonstrate that magnetic configuration of the system manifests itself in the electric properties such as induced charge distribution. Meanwhile the anisotropy of the induced charge distribution in the real space provides a measurable way for the determination of the DW orientation. In addition anisotropy of the dielectric function in k -space arises as a result of the anisotropy of the magnetic configuration. Therefore the orientation of the magnetic DW could also be captured by full optical measurements. [ABSTRACT FROM AUTHOR]

In this study, Rashba coupling induced Aharonov-Casher effect in a graphene based nano ring is investigated theoretically. The graphene based nano ring is considered as a central device connected to semi-infinite graphene nano ribbons. In the presence of the Rashba spin-orbit interaction, two armchair shaped edge nano ribbons are considered as semi-infinite leads. The non-equilibrium Green’s function approach is utilized to obtain the quantum transport characteristics of the system. The relaxation and dephasing mechanisms within the self-consistent Born approximation is scrutinized. The Lopez-Sancho method is also applied to obtain the self-energy of the leads. We unveil that the non-equilibrium current of the system possesses measurable Aharonov-Casher oscillations with respect to the Rashba coupling strength. In addition, we have observed the same oscillations in dilute impurity regimes in which amplitude of the oscillations is shown to be suppressed as a result of the relaxations. [ABSTRACT FROM AUTHOR]

Pyrazinamidase (PZase), a metalloenzyme, is responsible for acidic modification of pyrazinamide (PZA), a drug used in tuberculosis treatment. The metal coordination site of the enzyme is able to coordinate various divalent metal cofactors. Previous experimental studies have demonstrated that metal ions, such as Co 2+ , Mn 2+ , and Zn 2+ , are able to reactivate metal-depleted PZase, while others including Cu 2+ , Fe 2+ , and Mg 2+ , cannot restore activity. In this study, we investigated binding of various metal ions to the metal coordination site (MCS) of the enzyme using quantum mechanical calculations. We calculated the metal−ligand (residue) binding energy and the atomic partial charges in the presence of various ions. The results indicated that the tendency of alkaline earth metals to bind to PZase MCS is very low and not suitable for enzyme structural and catalytic function. In contrast, Co 2+ and Ni 2+ ions have very high binding affinity and are favorable to the structural and functional properties of the enzyme. Furthermore, we observed that the rate at which Ni 2+ , Co 2+ and Fe 2+ ions in PZase MCS polarize the O H bond of coordinated water molecules is much higher than the polarization rate created by other ions. This finding suggests that the coordination of Ni 2+ , Co 2+ , or Fe 2+ to PZase facilitates the deprotonation of coordinated water molecules to generate a nucleophile that catalyzes the enzymatic reaction. [ABSTRACT FROM AUTHOR]

Abstract: The Rayleigh–Benard Convection (RBC) were studied theoretically in the homeotropic nematic liquid crystal (NLC) cell due to the absorption of a normally incident Gaussian light beam from upper side of the cell. It was shown that a convection of hydrodynamic motion in the NLC can be induced and eventually the molecular director coupling with hydrodynamics reorients the director. An external magnetic field parallel to the director decreases the director reorientation and the radial flow velocity, while the velocity in the z direction is unaffected. The results were found to be in a range that can easily be checked experimentally. [Copyright &y& Elsevier]