The study aims to present a detailed theoretical investigation of noncovalent intermolecular interactions between different π–π stacking nitrogen substituted phenothiazine derivatives by applying second-order Møller-Plesset perturbation (MP2), density functional (DFT) and semiempirical theories. The conformational stability of these molecular systems is mainly given by the dispersion-type electron correlation effects. The density functional

Design of diamond-like lattices can be achieved by using some net operations. Hypothetical networks, thus obtained, can be characterized in their topology by various counting polynomials and topological indices from which they are derived. The repeat units of the proposed network are derived from adamantane, the constructive unit of diamond, and proved to be extremely stable, as shown by computed total energy. Their topology is described in terms

The work presented here is the last step of our research plan to compute the band structure, the mobilities and finally the conductivities of simple, single-stranded DNA models, infinite homopolynucleotides. We have calculated the d.c. specific conductivities of three crystalline, rigid homopolynucleotides: poly(guanilic acid), poly(adenilic acid) and polythymidine in the presence of water and ions using a combined quantum chemical and solid state