Spin-resolved correlations in the warm-dense homogeneous electron gas

We have studied spin-resolved correlations in the warm-dense homogeneous electron gas by determining the linear density and spin-density response functions, within the dynamical self-consistent mean-field theory of Singwi et al. The calculated spin-resolved pair-correlation function g _{σ σ′}(r) is compared with the recent restricted path-integral Monte Carlo (RPIMC) simulations due to Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)], while interaction energy E _int and exchange-correlation free energy F _xc with the RPIMC and very recent ab initio quantum Monte Carlo (QMC) simulations by Dornheim et al. [Phys. Rev. Lett. 117, 156403 (2016)]. g _↑↓(r) is found to be in good agreement with the RPIMC data, while a mismatch is seen in g _↑↑(r) at small r where it becomes somewhat negative. As an interesting result, it is deduced that a non-monotonic T-dependence of g(0) is driven primarily by g _↑↓(0). Our results of E _int and F _xc exhibit an excellent agreement with the QMC study due to Dornheim et al., which deals with the finite-size correction quite accurately. We observe, however, a visible deviation of E _int from the RPIMC data for high densities (~8% at r _s = 1). Further, we have extended our study to the fully spin-polarized phase. Again, with the exception of high density region, we find a good agreement of E _int with the RPIMC data. This points to the need of settling the problem of finite-size correction in the spin-polarized phase also. Interestingly, we also find that the thermal effects tend to oppose spatial localization as well as spin polarization of electrons.     

Molecular dynamics and structure-based virtual screening and identification of natural compounds as Wnt signaling modulators: possible therapeutics for Alzheimer’s disease

Molecular Diversity - Wnt signaling pathway is an evolutionarily conserved pathway responsible for neurogenesis, axon outgrowth, neuronal polarity, synapse formation, and maintenance....     

Naked eye detection of nitric oxide release from nitrosothiols aided by gold nanoparticles

In this work we have demonstrated that nitric oxide can be monitored spectrophotometrically using cyclodextrin encapsulated ferrocene. The detection course showed the colour change from yellow to blue which can be detected with the naked eye. Also we describe the catalytic effect of gold nanoparticles in enhancing nitric oxide release from S-nitrosothiols.     

Defect induced local moment in ZnO as a consequence of Stoner mechanism

We have examined the formation of a local moment by considering various defects in ZnO. The localization of the defect induced state is found to determine the presence/absence of a local moment. A lot of attention on the probable origin of magnetism in wide band gap oxides has focused on cation vacancies. Here we show that oxygen interstitial atoms give rise to a large magnetic moment which results in a spin polarization of both the conduction and valence bands, in addition to spin polarized gap states. A Stoner mechanism is invoked and the relevant Stoner parameters are determined to be 0.7 eV for an oxygen atom in the presence of an oxygen interstitial but reduced to 0.2 eV on oxygen in the presence of a Zn vacancy.     

Helical folding in heterogeneous foldamers without inter-residual backbone hydrogen-bonding

This communication describes a set of hybrid foldamers that do not feature inter-residual, but intra-residual backbone hydrogen-bonding, yet adopt a preferentially folded conformation displaying right-handed helical architecture. Conformational ordering is apparently due to the combined conformational restrictions imposed by the conformationally restricted individual amino acid residues with which the oligomers are made of.     

Growth and characterization of borono phenylalanine

Borono phenylalanine abbreviated as BPA is a biologically important compound which is obtained from L‐Phenylalanine (C₉H₁₁NO₂) in which a boron atom is bonded. BPA is an amino acid analogue, helpful in the treatment of glioblastoma multiforme, a highly malignant form of brain tumor is crystallized in silica gel under pH 6.0 by single diffusion method in a period of 30 minutes. The grown crystals were characterized by x‐ray powder diffraction, Fourier Transform infrared spectroscopy and visible ultraviolet spectroscopy. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Solvent extraction of Ni(II) from sulfate solutions with LIX 84I: flow-sheet for the separation of Cu(II), Ni(II) and Zn(II).

This paper reports on solvent-extraction studies of Ni(II) from sulfate solutions with LIX 84I (2-hydroxy-5-nonylacetophenoneoxime) as the extractant. The extraction of metal depends on the equilibrium pH of the aqueous phase and the extractant concentration. The transfer of metal follows a cation exchange-type mechanism: Ni2+ + 2HA --> NiA2 + 2H+. Extraction varies with the nature of the diluents. Temperature has no effect on the extraction of metal. The extraction behavior of associated metals clearly demonstrates the application of LIX 84I as the extractant for the separation of Cu(II), Ni(II) and Zn(II). Based on the results, a flow sheet of the process was developed.