Ab initio calculations are performed for the calix[4]arene (1) and its derivatives (2 and 3), in this study. 1 H and 13 C NMR measured spectral data given in our previous work are used to elucidate the structures of the prepared calix[4]arenes (1-3). The molecular geometry and chemical shift are calculated by using ab initio calculations based on the Hartree-Fock (HF) and the density functional theory (DFT) in the ground state. The results obtained from both methods are in agreement with the experimental results. The results of molecular geometry and chemical shifts show that DFT approach is closer to the experimental data than HF method.

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We have investigated the structure and energetics of lithium clusters containing 3 to 10 atoms in different bcc and fcc surface symmetries, and the interaction of an oxygen atom with lithium clusters in the bcc(100) and bcc(110) surface symmetries. Calculations have been performed by using an empirical many-body potential energy function, which comprises two- and three-body atomic interactions.

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In this study, Ni, Mn and In atoms formed by different combinations of diatoms due to the spin multiplicity of electronic structure characteristics have been investigated. Calculations have been performed by Density Functional Theory within B3LYP functional and CEP-121G basis set. Diatoms with the first five spin multiplicity configurations have been investigated and the most stable state has been determined. The energetics, such as binding energy, frontier molecular orbital energies of six possible diatoms have been calculated in their ground state with their lowest five spin multiplicities.

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