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Various formulations of optimal descriptors introduced by different authors during the last 10 years are discussed for the special case of heterocyclic drugs. Usually, the first application of a new defined flexible variable involves alkanes or other types of homogeneous molecular sets, without considering any more rigorous details of structural diversity of the molecules. This chapter reviews significant...
In a previous report, the approximate crystalline structure and electronic structure of a novel, hypothetical hexagonal carbon allotrope has been disclosed. Employing the approximate extended Hückel method, this C structure was determined to be a semi-conducting structure. In contrast, a state-of-the-art density functional theory (DFT) optimization reveals the hexagonal structure to be metallic in...
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