Current Physical Chemistry - Volume 6, Issue 2, 2016

Nanotubes investigated in this work were designed from the (110) crystal planes of GaAs using a set of matrix transformations and the experimental cell parameters of zinc blend GaAs, preserving the stoichi-ometry and symmetry of the (110) plane. Authors performed calculations with semi-empirical PM7 and HF and DFT/B3LYP methods. The geometries of GaAs nanotubes indicated greater stability when compared Read More

The organic Light Emitting Diodes (OLEDs) have been attracting considerable interest due to low cost of production and their use in producing flexible electronic materials. Poly [2-methoxy-5-(20-ethylhexyloxy)-1,4-phenylene] vinylene (MEH-PPV) is one of the most interesting materials that can be applied as OELDs due to its electroluminescent characteristic in the visible region of the electromagnetic spectrum. Poly (3,4 eth Read More

Quantitative structure-activity relationship (QSAR) studies are tools used in the design of new drugs, as illustrated by the development of the antibacterial agent norfloxacin and the acetylcholinesterase inhibitor donepezil. Here we demonstrate that the use of 2-D and 3-D descriptors, in association with classical physicochemical descriptors, was suitable to predict the antibacterial activities of sulfonamides and can be use Read More

FeGeO;3 has been investigated theoretically to understand the structure for this ilmenite-type perovskite. A theoretical DFT based study B3LYP exchange-correlation functional has given structural and electronic properties of this new polymorph. The structural parameters are in agreement with experimental results and show that the FeO;6 and GeO;6 octahedral are distorted by the Jahn-Teller effect that is spread along the c Read More

Molecular dynamic modeling of the nonlocal dielectric response of liquid water predicts a so-called "overscreening effect" which means an oscillating behavior of the electrostatic potential around the charged species. Calculations of the ion solvation energy for such a medium within the framework of the Born model of the ion charge distribution (its localization on the external surface of the ion cavity) result in values stro Read More

The structural properties and phase behavior of ionic networks embedded in polymer solutions are investigated using the Random Phase Approximation first introduced by de Gennes in polymer physics. The partial structure factors which are accessible by small angle neutron scattering are given in terms of the bare structure factors expressing the architecture of the polymer species and the interactions comb Read More

Two boride layers having different kinds of microstructure are formed on the surface of industrial high chromium steel (13 and 25% Cr) samples during their interaction with boron powder at 850–950ºC and reaction times 3600–43200 s (1–12 h). In the case of 13% Cr steel, the outer layer bordering boron consists of the FeB phase, whereas the inner layer adjacent to the solid substrate consists of the Fe2B phase. Each laye Read More

Aggregation of gold nanoparticles in gold colloidal solutions can be induced via the addition of an aminosilane or a change in pH. This aggregation may affect the optics, morphology and stability of these nanomaterials. Therefore, thoroughly detailing the changes will serve as a reference for individuals manipulating these parameters, especially in the field of biomedical applications and diagnostics. A systematic study utilizing Read More

Metal cations that are exchanged in zeolites are generally characterized by a low coordination number and can adsorb more than one small molecule. For instance, Cu+ ions exchanged in ZSM-5 (and in other zeolites) can bind, at low temperature, up to three CO and up to two NO molecules. Although mixed aqua-carbonyl complexes are easily formed, here we show that no mixed carbonyl-nitrosyl species are prod Read More