We present computer simulations of the Gay-Berne model with a strong terminal dipole. We report the existence of different stable antiferroelectric interdigitated bilayered phases in this model with diverse in-plane organization. The occurrence of these phases depends crucially on the value of the molecular elongation kappa. For kappa=3 we find an interdigitated bilayered smectic-A phase (absen...

In this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. These calculations were carried out using the B3LYP/6-31G(d) level of theory. The DFT calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine moiety has a chair conformation. Thermal energies (E), enthalpies (H), and free energies (G) o...

Matrix Analysis of Corrosion Inhibition Phenomena (MACIP), in which an inhibitor isconsidered as a point in a multi-dimensional virtual efficiency space, was performed on somepyridine derivatives. The needed molecular parameters such as HOMO and LUMO energylevels, charge densities on hetero atom, dipole moment, heat of formation, and total energyvalues were obtained by means of semi-empirical q...

the molecular geometry of complex of adenine with 8 water molecules was calculated with hartree-fock (hf). the standard 6-31g(d) basis set has been employed. the existence of c-h…o hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. we optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...

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...

Absorption and circular dichroism spectra reveal important information about molecular geometry and electronic structure. For large molecules, however, spectral shapes cannot be computed directly. In the past, transition dipole coupling (TDC) and related theories were proposed as simplified ways of calculating the spectral responses of large systems. In the present study, an alternative approac...

The electronic excitation energies and transition dipole moments are the essential ingredients to compute an optical spectrum of any molecular system. Here we extend the exciton scattering (ES) approach, originally developed for computing excitation energies in branched conjugated molecules, to the calculation of the transition dipole moments. The ES parameters that characterize contributions o...

in this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. these calculations were carried out using the b3lyp/6-31g(d) level of theory. the dft calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine moiety has a chair conformation. thermal energies (e), enthalpies (h), and free energies (g) o...

matrix analysis of corrosion inhibition phenomena (macip), in which an inhibitor isconsidered as a point in a multi-dimensional virtual efficiency space, was performed on somepyridine derivatives. the needed molecular parameters such as homo and lumo energylevels, charge densities on hetero atom, dipole moment, heat of formation, and total energyvalues were obtained by means of semi-empirical q...