14 research outputs found
Der topologische Effekt an Molekuelorbitalen (TEMO) Grundlagen und Nachweis
No full textStandort: TIB Hannover: RN 9087 (31) / FIZ - Fachinformationszzentrum Karlsruhe / TIB - Technische InformationsbibliothekSIGLEDEGerman
Generic properties of chemical networks: Artificial chemistry based on graph rewriting
No full textWe use a Toy Model of chemistry that represents molecules in terms of usual structural formulae to generate large chemical reaction networks. An extremely simplified quantum mechanical energy calculation and a straightforward implementation of reactions as graph rewritings ensure both transparency and closeness to chemical reality, both conditions that are necessary for the analysis of generic properties of large reaction networks. We show that some chemical networks graphs, e.g., repetitive Diels-Alder reactions, have the small-world property and exhibit a scale-free degree distribution. On the other hand, the Formose reaction does not fit well to this paradigm
Similarity approach to chemical reactivity. Theoretical justification of the Hammond postulate
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Topological factors governing the HOMO-LUMO band gap of the density of states of periodic hydrocarbon polymer networks
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