Current Physical Chemistry - Volume 6, Issue 1, 2016

We have generated models of nanotubes by selecting atoms from the unit cells of TiO2 crystals (rutile and anatase) in specific planes, i.e., the plane (101) for anatse and the plane (110) for rutile. Using a programming language created in shell bash we designed clusters of titanium dioxide nanotubes with different lengths and diameters. The structures generated were submitted to quantum mechanical calculations using th Read More

Structural and electronic properties of TiO2, S and Mo doped TiO2 anatase were investigated by means of Density Functional Theory with the B3LYP hybrid functional. Calculated structural and electronic properties of TiO2 show good agreement with experimental and theoretical predictions. Structural property reveals that the unit cell volume for doped TiO2 is controlled by the ionic radius of the dopant. Density of States and Read More

The aim of this study is to investigate the properties related to peptide inhibitors of replication of Dengue virus type 2, predict whether these compounds exhibit pharmacokinetic properties (absorption, distribution and toxicology) and propose new drug candidates with better properties (physicochemical, toxicological and pharmacokinetic). Fifteen inhibitors of nonstructural protein 3 (NS3) were selected, i.e. the most acti Read More

Parkinson's disease (PD) is a debilitating disease that affects the elderly. With the availability of treatment it has become possible to maintain good functional mobility for years, increasing life expectancy of the treated patients. Levodopa is the main form of pharmacological treatment, and is administered along with dopamine agonists monoamine oxidase B inhibitors (MAO-B). However, the use of these agonists causes variou Read More

The effects of Ba doping on structural, electronic and optical properties of crystalline wurtzite-ZnO were analyzed by DFT/B3LYP calculations. The substitution of Zn atoms causes an increase of lattice parameters and small variation of unit cell angles. Likewise, the doping changes the optical properties, reducing the band-gap by 0.2 eV and modifying the associated wavelength to the visible spectrum range. In electronic prope Read More

Methodologies based on rolling a sheet of graphene were used to design, program and investigate single and double wall silicon carbide zigzag and armchair nanotubes (SiCNTs). For each combination of models we start by investigating details such as type of conformations, diameters, lengths, energy levels and number of atoms. We are thus able to separate groups of isomers based on these properties. We subsequently made Read More