Current Physical Chemistry - Volume 4, Issue 1, 2014

In this paper, we report a detailed structural and electronic characterization of PbMoO4 crystals by using a conventional hydrothermal (CH) method. The samples were characterized by X-ray diffraction (XRD), Fourier transform Raman (FT-Raman), field-emission gun scanning electron microscopy (FEG-SEM) and photoluminescence (PL) measurements. In addition, first-principles quantum mechanical calculations based Read More

We have used the periodic quantum-mechanical method with density functional theory at the B3LYP hybrid functional level in order to study the doping of SnO2 with pentavalent Sb5+. The 72-atom 2x3x2 supercell SnO2 (Sn24O48) was employed in the calculations. For the SnO2:4%Sb , one atom of Sn was replaced by one Sb atom. For the SnO2:8%Sb, two atoms of Sn were replaced by two Sb atoms. The Sb doping leads to Read More

Room temperature photoluminescence (PL) of SrSnO3: Fe3+ perovskites synthesized by the polymeric precursor method was evaluated. The amount of carbonate decreased with increasing temperature, as shown in the XRD patterns and the IR spectra. According to the IR spectra, the splitting of the ν1 band indicated that clusters with different symmetries were formed, especially in samples doped with 20 mol % of Fe3 Read More

Heterogeneous ribonucleoprotein K (hnRNP K) is a constitutive protein found in nucleus, cytoplasm and mitochondria of cells and interacts with diverse molecules involved in gene expression and signal transduction. Its over expression is associated with the development of prostate, breast and colorectal cancer types. The binding to nucleotides is the main interaction that triggers biological activity and is mediated by its thre Read More

An intracellular hallmark of Alzheimer Disease (AD) is accumulation of hyperphosphorylated tau as tangles of paired helical filaments (PHF). A significant advance in understanding tau’s behaviour isolated came when it was recognized that the protein contains isolated short peptide motifs, embedded in an otherwise hydrophilic environment, which have a high tendency for beta-structure and aggregation, forming the core o Read More

Zirconia (ZrO2) is of great importance as a support for systems where high ionic conductivity and mechanical stability are required. Doping/defects have a significant effect on the physical properties of this oxide by stabilizing the most symmetric phases, increasing the ionic conductivity and possible facilitating three phase interconnections in solid oxide fuel cells (SOFCs). Although Zirconia in its pure form exhibits different str Read More

The electronic and structural properties and elastic constants of the wurtzite phase of GaN, was investigated by computer simulation at Density Functional Theory level, with B3LYP and B3PW hybrid functional. The electronic properties were investigated through the analysis of the band structures and density of states, and the mechanical properties were studied through the calculus of the elastic constants: C11, C33, C4 Read More

The electronic structures and spectroscopic properties of a series of trans-dioxoosmium(VI) complex ions [OsO2(L)4]z (L = CN, z = 2- (1); L = CO, z = 2+ (2); L = CCH, z = 2- (3)) were investigated using quantum chemistry methods. The geometrical structures of the complexes were fully optimized at the B3LYP level for the ground state and the CIS level for the lower-lying excited state with the LANL2DZ basis sets with two Read More

TiO2 and SnO2 have the (P42/mnm) rutile structure with close lattice parameters and are extensively used in technological applications due to catalytic and optical properties. These properties can dependend on the surface directions and surface energy. It is of interest to estimate which directions are appropriate or energetically more favorable. Mathematical expressions often used in the literature to estimate the surfac Read More

The fullerenes are of considerable theoretical and experimental interest indicating numerous optical and electrical properties with many important potential technological applications. The transfer and withdrawal of electrons from the neutral species of C70 results in redistribution of charges, modifications of multiplicities, electronic energy levels and their band gaps. We use semi-empirical and ab initio methods to investigate t Read More

We have used docking, virtual screening, pharmacophore modeling, molecular interaction fields, molecular dynamics and pharmacokinetic-toxicity analyses in order to propose novel potential CDK2 inhibitors for cancer treatment. We also have proposed molecular modifications of known inhibitors and evaluated them with respect to pharmacodynamic and pharmacokinetic-toxicity properties. Four proposals have been sel Read More

Influence of mechanical dispersion and exposure to air on hydrogen-sorption properties and thermal stability of β-MgH2 synthesized by two different methods, namely through direct hydriding in gaseous medium and by reactive mechanical alloying, is studied employing thermodesorption spectroscopy and X-ray photoelectron spectroscopy. It is established that the temperature of the beginning of desorpt Read More

Aggregation of proteins has a close association with amyloidoses and a number of neurodegenerative diseases like Alzheimer’s, Parkinson’s, Huntington’s and Prion’s. Aggregation also demands special attention at some point or the other, in the life time of a protein, starting from refolding, to its shipping and storage. A lucid understanding of the underlying mechanism is a must for the development of strategies for Read More

In this review paper, have been investigated three novel crystal structures of three molecules with carbazole substituents as the electron-donor group. These molecules, 2-(phenyl)-3-(N-ethyl-(3'-carbazolyl))acrylonitrile (I), 2-(3''- pyridyl)-3-(N-ethyl-(3'-carbazolyl))acrylonitrile (II), and 2-(4-pyridyl)-3-(N-ethyl-(3´-carbazolyl))acrylonitrile (III) in their structure, possess the electron-donor carbazole moiety, a -CN group attached Read More