Oxygen vacancy assisted condensation of DNA molecule observed on ZnO thin film.

An exotic condensation of DNA molecules is observed on the nanostructured ZnO surface. The ZnO nanostructures (NS) fabricated by thermal vapor deposition technique were associated with a large number of oxygen vacancies on the surface. These oxygen vacancies induced changes in the DNA conformation which further reflected through changes in the persistence length of the DNA molecules. This indicates a reinforcement of the bonds and binding in both the phosphate and the base regions of the DNA molecules with the positively charged core vacancy sites on the ZnO nanostructured surface through strong interaction mediated via long-range electrostatic forces which effectively reduced the end-to-end distance of the λ-DNA molecule. This strongly suggests a transition of the λ-DNA molecule through structural modification into a more compact higher-order fractal dimension from its native state.

Electronic structure of Pr2MnNiO6 from x-ray photoemission, absorption and density functional theory.

The electronic structure of double perovskite Pr2MnNiO6 was studied using core x-ray photoelectron spectroscopy and x-ray absorption spectroscopy. The 2p x-ray absorption spectra show that Mn and Ni are in 4+ and 2+ states respectively. Based on charge transfer multiplet analysis of the 2p XPS spectra of both ions, we find charge transfer energies [Formula: see text] of 3.5 and 2.5 eV for Ni and Mn respectively. The ground state of Ni2+ and Mn4+ ions reveal a higher d electron count of 8.21 and 3.38 respectively as compared to the ionic values. The partial density of states clearly show a charge transfer character of the system for U - J [Formula: see text] 2 eV. The O 1s edge absorption spectra reveal a band gap of 0.9 eV, which is close to the value estimated from analysis of Ni and Mn 2p photoemission and absorption spectra. The combined analysis of nature of spectroscopic data and first principles calculations reveal that the material is a p - d type charge transfer insulator with an intermediate covalent character according to the Zannen-Sawatzy-Allen phase diagram.

Raman scattering studies of InP nanostructures created by MeV Sb ion implantation.

We have investigated the nanostructures created via MeV implantations by utilizing the techniques of Raman scattering and scanning probe microscope (SPM). SPM demonstrates that a large number of nanostructures are smaller than 100 nm in size and lower than 4 nm in height. SPM and Raman scattering techniques have been combined to show that although InP surfaces initially become rougher with increasing fluence, they become smoother after critical fluence when the crystalline/amorphous phase transition takes place. Raman spectroscopy further suggests an increase in tensile stress on the InP surface with increasing ion fluences. Phonon confinement model (PCM) has been applied to investigate the correlation length of the crystalline nano-zones in the InP lattice. Results indicate that crystalline nano-zones of 35 A may be embedded in the InP lattice at high fluences.

A study of electron and thermal transport in layered titanium disulphide single crystals.

We present a detailed study of thermal and electrical transport behavior of single crystal titanium disulphide flakes, which belong to the two dimensional, transition metal dichalcogenide class of materials. In-plane Seebeck effect measurements revealed a typical metal-like linear temperature dependence in the range of 85-285 K. Electrical transport measurements with in-plane current geometry exhibited a nearly T 2 dependence of resistivity in the range of 42-300 K. However, transport measurements along the out-of-plane current geometry showed a transition in temperature dependence of resistivity from T 2 to T 5 beyond 200 K. Interestingly, Au ion-irradiated TiS2 samples showed a similar T 5 dependence of resistivity beyond 200 K, even in the current-in-plane geometry. Micro-Raman measurements were performed to study the phonon modes in both pristine and ion-irradiated TiS2 crystals.

Photoinduced cleavage by a rhodium complex at G.U mismatches and exposed guanines in large and small RNAs.

Photoinduced cleavage reactions by the rhodium complex tris(4,7-diphenyl-1,10-phenanthroline)rhodium(III) [Rh(DIP)(3)(3+)] with three RNA hairpins, r(GGGGU UCGCUC CACCA) (16 nucleotide, tetraloop(Ala2)), r(GGGGCUAUAGCUCUAGCUC CACCA) (24 nucleotide, microhelix(Ala)), and r(GGCGGUUAGAUAUCGCC) (17 nucleotide, 790 loop), and full-length (1542 nucleotide) 16S rRNA from Escherichia coli were investigated. The cleavage reactions were monitored by gel electrophoresis and the sites of cleavage by Rh(DIP)(3)(3+) were determined by comparisons with chemical or enzymatic sequencing reactions. In general, RNA backbone scission by the metal complex was induced at G.U mismatches and at exposed G residues. The cleavage activity was observed on the three small RNA hairpins as well as on the isolated 1542-nucleotide ribosomal RNA.

Modeling of p38 mitogen-activated protein kinase inhibitors using the Catalyst HypoGen and k-nearest neighbor QSAR methods.

We have employed in parallel the Catalyst HypoGen pharmacophore modeling approach and the variable selection k-nearest neighbor quantitative structure-activity relationship (kNN QSAR) method to model a diverse data set of p38 mitogen-activated protein (MAP) kinase inhibitors. The HypoGen pharmacophore model, developed from a novel automated training set selection protocol, identified chemical functional features that were characteristic of the active compounds and differentiated the active from the inactive inhibitors. The kNN QSAR modeling employed topological descriptors and afforded predictive QSAR models with consistently high values of both leave-one-out cross-validated R2 for the training set and predictive R2 for the test set. The results of both modeling approaches were sensitive to the selection of the training and test sets used for model development and validation. The resulting Catalyst pharmacophore and kNN QSAR models can be used concurrently for rapid virtual screening of chemical databases to identify novel p38 MAP kinase inhibitors.

Influence of film thickness and oxygen partial pressure on cation-defect-induced intrinsic ferromagnetic behavior in luminescent p-type Na-doped ZnO thin films.

In this article, we have investigated the effect of oxygen partial pressure (PO2) and film thickness on defect-induced room-temperature (RT) ferromagnetism (FM) of highly c-axis orientated p-type Na-doped ZnO thin films fabricated by pulse laser deposition (PLD) technique. We have found that the substitution of Na at Zn site (NaZn) can be effective to stabilize intrinsic ferromagnetic (FM) ordering in ZnO thin films with Curie temperature (TC) as high as 509 K. The saturation magnetization (MS) is found to decrease gradually with the increase in thickness of the films, whereas an increase in "MS" is observed with the increase in PO2 of the PLD chamber. The enhancement of ferromagnetic signature with increasing PO2 excludes the possibility of oxygen vacancy (VO) defects for the magnetic origin in Na-doped ZnO films. On the other hand, remarkable enhancement in the green emission (IG) are observed in the photoluminescence (PL) spectroscopic measurements due to Na-doping and that indicates the stabilization of considerable amount of Zn vacancy (VZn)-type defects in Na-doped ZnO films. Correlating the results of PL and X-ray photoelectron spectroscopy (XPS) studies with magnetic measurements we have found that VZn and Na substitutional (NaZn) defects are responsible for the hole-mediated FM in Na-doped ZnO films, which might be an effective candidate for modern spintronic technology.

Nonlinear optical response of chloroaluminiumphthalocyanine encapsulated by silica core-shell particles.

We report for the first time on the synthesis of core-shell particles containing chloroaluminiumphthalocyanine (ClAlPc) prepared using a sol-gel technique. These particles have the dye molecules at the core, encapsulated by silica shell. The mean size of the particle is determined from HRTEM studies and is found to be approximately 0.08 microm. The surface and bulk compositions of the core-shell particles are studied by XPS and EDAX measurements, respectively. Time-resolved fluorescent measurements indicate a decrease in fluorescence lifetime for the core-shell particles as compared to that of bare dye dissolved in ethanol. This is analyzed on the basis of available theoretical models. Third-order nonlinear optical effects are investigated by the Z-scan technique using 8 ns pulses at a wavelength of 532 nm from a frequency-doubled Nd:YAG laser. The analysis indicates that both singlet and triplet excited-state absorption contribute to nonlinear absorption.