The main purpose of the present investigation is the study of therapeutically effect of Zotepine in schizophrenia disease treatment. In first step, the molecular structure of the said compound is optimized using density functional theory (DFT) technique by B3LYP functional method at 6-311++G(d,p) level of theory. Then the electronic properties of the title molecule are calculated using frontier...

We have performed an ab initio study of BaF2 by employing different program packages. Ground-state and lattice-dynamical properties are obtained from ab initio density-functional theory within local-density approximation LDA and generalized-gradient approximation GGA employing pseudopotentials and plane-wave basis sets, the electronic properties also from full-potential LAPW+LMTO methods. The r...

purpose: to evaluate the effect of fullerene on chemical properties of naphazoline drug in   water by density functional theory (dft) methods.   materials and methods: naphazoline belongs to the imidazoline class of sympathomimetics.   the present study on naphazoline drug and its fullerene connected form were carried out using   computerized calculations of gaussian program in b3lyp/6-31g leve...

In this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. The chosen species range from small molecules and large transition-metal containing ozone with mercury, silver and gold complexes. A comparative analysis of the description of the metal-oxygen bond obtained by different methodologies is pr...

in this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. the chosen species range from small molecules and large transition-metal containing ozone with mercury, silver and gold complexes. a comparative analysis of the description of the metal-oxygen bond obtained by different methodologies is pr...

Atomically thin layers of nitrides are a subject of interest due to their novel applications. In this paper, we focus on GaN multilayers, investigating their stability and the effects of stacking and electric fields on their electronic properties in the framework of density functional theory. Both bilayers and trilayers prefer a planar configuration rather than a buckled bulk-like configuration...