The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G were carried out to study the interaction of Dopamine with carbon nanotube.The nanotube used in this study, includes 60 C atoms (6, 6) type. Relative and formation energies ofcompounds, Muliken charges, occupancy, the highest occupied molecular orbital (HOMO) and thelowest unoccupied mole...

We introduce orbital functionals ∫ β simultaneously for each commensurability class of orbital surfaces. They are realized on infinitely dimensional orbital divisor spaces spanned by (arithmetic-geodesic real 2-dimensional) orbital curves on any orbital surface. We discover infinitely many of them on each commensurability class of orbital Picard surfaces, which are real 4-spaces with cusps and ...

Criteria for analyzing the NMR spin-spin coupling mechanism were derived. Advantages and disadvantages of parallel- and post-processing analytical methods are discussed. An orbital decomposition into just one-orbital contributions provides less information than a decomposition into one-, two- and m-orbital effects. If just the last orbital in an orbital path leading from the perturbing to the r...