I have computed the matching polynomials of a number isomers fullerenes various sizes with objective developing molecular descriptors and similarity measures for on basis their polynomials. Two novel polynomial-based topological are developed, they demonstrated to discriminating power contrast closely related fullerenes. The ways place up seven disjoint dimers fullerene shown be identical, as n...

The magnetic properties of nitride clusterfullerenes GdxSc3-xN@C80 (x = 1-3) are studied as a function of the number of Gd atoms in the cluster. The intracluster interaction of the Gd ions in Gd2ScN@C80 and Gd3N@C80 is ferromagnetic with exchange constants of -1.2 K ± 0.1 K and -0.6 K ± 0.1 K, respectively. At 2 K, the magnetization curves exhibit noticeable deviations from the Heisenberg model...

Hydrogenated small fullerenes (Cn, n < 60) are of interest as potential astrochemical species, and intermediates in hydrogen-catalysed fullerene growth. However, the computational identification key stable species is difficult due to vast configurationally space structures. In this study, we explored routes predict hydrogenated fullerenes. We showed that neither local geometry nor electronic...

Local density approximation (LDA), several popular general gradient approximation (GGA), hybrid module based density functional theoretical methods: SVWN, BLYP, PBE, HCTH, B3LYP, PBE1PBE, B1LYP, and BHandHLYP, and some nonstandard hybrid methods are applied in geometry prediction for C60 and C70. HCTH with 3-21G basis set is found to be one of the best methods for fullerene structural predictio...

Only a single thorium fullerene, Th@C84, has been reported to date (Akiyama, K.; et al. J. Nucl. Radiochem. Sci. 2002, 3, 151-154). Although the system was characterized by UV-vis and XANES (X-ray absorption near edge structure) spectra, its structure and properties remain unknown. In this work we used the density functional calculations to identify molecular and electronic structure of the Th@...

cDNA clones encoding the murine int-1-related protein (m-irp) were isolated from an 8.5-day mouse embryo library. m-irp and its human counterpart, h-irp, share extensive nucleotide homology in coding (92%) and 3' untranslated (69%) regions. At the amino acid level, m-irp and h-irp share 97% of amino acids including all 24 cysteine residues, which are highly conserved among members of the int-1 ...

Increasing the temperature at which molecules behave as single-molecule magnets is a serious challenge in molecular magnetism. One of the ways to address this problem is to create the molecules with strongly coupled lanthanide ions. In this work, endohedral metallofullerenes Y2@C80 and Dy2@C80 are obtained in the form of air-stable benzyl monoadducts. Both feature an unpaired electron trapped b...

We performed a constrained search, combined with density-functional theory optimization, of low-energy geometric structures of silicon clusters Si(39), Si(40), Si(50), Si(60), Si(70), and Si(80). We used fullerene cages as structural motifs to construct initial configurations of endohedral fullerene structures. For Si(39), we examined six endohedral fullerene structures using all six homolog C(...

Several cellular mRNAs are regulated posttranscriptionally by iron-responsive elements (IREs) and the cytosolic IRE-binding proteins IRP-1 and IRP-2. Three different signals are known to elicit IRP-1 activity and thus regulate IRE-containing mRNAs: iron deficiency, nitric oxide (NO), and the reactive oxygen intermediate hydrogen peroxide (H2O2). In this report, we characterize the pathways for ...

BACKGROUND Despite successful treatment and CD4+ T-cell recovery, HIV-infected individuals often experience a profound immune dysregulation characterized by a persistently low CD4:CD8 T-cell ratio. This residual immune dysregulation is reminiscent of the Immune Risk Phenotype (IRP) previously associated with morbidity and mortality in the uninfected elderly (>85 years). The IRP consists of labo...