Articolele autorului Attila Bende
Link la profilul stiintific al lui Attila Bende

Nitrogen Substituted Phenothiazine Derivatives: Modeling of Molecular Self-Assembling

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

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Ab initio structures of interacting methylene chloride molecules with comparison to the liquid phase
Model calculations of the energy band structures of double stranded DNA in the presence of water and Na+ ions
Molecular Modeling of Phenothiazine Derivatives: Self-Assembling Properties
Photoionisation and Structures of Jet-Formed Toluene Clusters
Omega polynomial in diamond-like networks

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

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Model calculation of the specific hole conductivities of the three homopolynucleotides, poly(guanilic acid), poly(adenilic acid) and polythymidine in presence of water and Na+ ions

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

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Hydrogen bonding in urea dimers and adenine-thymine DNA base pair: Anharmonic effects in intermolecular H-bond and intramolecular H-stretching vibrations
Charge Transfer between DNA and Proteins in the Nucleosomes
Molecular modeling of the weakly bounded dimers of some phenothiazine derivatives