Titlebook: Carbon Bonding and Structures; Advances in Physics Mihai V. Putz Book 2011 Springer Science+Business Media B.V. 2011 Carbon atoms and mole

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Survey of Equilibrium Critical Phenomena,eir parent free fullerenes. The effect of encapsulation of trimetallic nitrides or noble gas atoms/dimers was shown to have a profound impact on the stability and reactivity of fullerene compounds. It is not just the encapsulation, but in particular the nature of the species that is encapsulated tha

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Theoretical and Mathematical Physicslosed. 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 band profile. It is built upon a bicyclo[2.2.2]-2

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Theoretical and Mathematical Physicsrtition of π-electrons of Kekuléan polycyclic conjugated hydrocarbons to individual rings, so that by summing π-electrons within individual rings of polycyclic conjugated hydrocarbons one obtains the total number of π-electrons in a molecule. We discuss separately for various types of hydrocarbons t

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https://doi.org/10.1007/978-3-319-00083-1rtices. The results are used to asses the quality of recently obtained linear upper bounds and square root-type lower bounds. It seems that the fullerenes with large diameters are exceedingly rare. Our results suggest that there is a linear upper bound on the diamater of the fullerenes with isolated

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Ekaterina Nagnibeda,Elena Kustovathe physico-chemical process of protonation. Method relies upon the basic tenets of scientific modeling having four . descriptors – the ionization energy (I), the global softness(S), the electronegativity (χ), and the global electrophilicity index (ω) as the components. These akin theoretical descri

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https://doi.org/10.1007/BFb0025374al processes. During the last years, there is a strong interest in developing several molecular shape descriptors. In this chapter we present our attempts for deriving van der Waals (vdW) shape molecular descriptors from two size molecular descriptors – the molecular vdW volume (V.) and the molecula