The electronic structure and geometry optimization of ferrocene and cobaltocene molecules are calculated using DFT/B3LYP with the basis set of 6-31G (d). The Eigen values, Eigen vector and population analysis of the molecules ...

Wave interaction is addressed the framework of the helicoidal Peyrard-Bishop model of DNA. The model is first reduced to a set of coupled nonlinear Schrodinger equations via the multiple scale expansion. Modulational ...

A thermodynamic study of the enthalpies of adsorption of CO2 was conducted on polyethyleneimine 10k/ mesoporous silica (PEI-10k/MPS) and activated carbon (AC). These materials were chosen because of their high CO2 sorption ...

Photovoltaic effect is the emergence of a voltage between electrodes attached to a solid or liquid system up on shining light on to this system. Conjugated polymer is a molecular entity whose structure is represented as a ...

A signal crystal of NaGd(PO3)4 (NGP) was successfully grown with the solid-state reaction method under appropriate synthesis conditions. Structure refinements and the purity of the samples were determined by XRD patterns. ...

UV-VIS spectroscopic investigations of interaction of bovine and human serum albumin with selected chalcones (1) and their cyclic chalcone analogues: (E)-2-(4’-X-benzylidene-1-tetralones (3), benzosuberones (4) with ...

Near infrared spectroscopy offers advantages in the analysis of vegetable oils such as rapidity, relative cost-effectiveness, and usually no need for sample preparation. Virgin Sunflower oils were used as reference ...

Molecular dynamics simulations have been performed on the aqueous solutions of Poly(vinyl methyl ether) (PVME) at various concentrations. Both radial and spatial distribution functions are used to investigate the detailed ...

Energy band engineering and the nature of surface/interface of a semiconductor play a significant role in searching high efficiency photocatalysts. Actually, the active facets, morphology controlling, especially the ...

The kinetics of decolorization of methylene blue (MB+) with sodium sulphite in aqueous media was investigated over the temperature range 20-40°C. The kinetic studies were carried out as a function of different variables ...