Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems

Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems

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In this review article, four ideas are discussed: (a) aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF Iran’s Gajarids Image in “The Adventures of Hajji Baba of Isphahan” and “the deceived stars” and DFT levels of theory, in terms of HOMA and NICS criteria; (b) polybenzene networks, from construction to energetic and vibrational spectra computations; (c) quantum-mechanical calculations on the repeat units of various P-type crystal networks and (d) construction and stability evaluation, at Música e Identidade: relatos de autobiografias musicais em pacientes com esclerose múltipla Music and identity: musical autobiographies in multiple sclerosis patients DFTB level of theory, of some exotic allotropes of diamond D5, involved in hyper-graphenes.The overall conclusion was that several of the yet hypothetical molecular nanostructures herein described are serious candidates to the status of real molecules.