Living apart together: On graph theory and polymer chemistry
May 20-25, 2018
Graph theory and chemistry has always been bound by intricate relationships. This theory centers its attention on the connectivity between atoms but not their spatial configurations. Graph theory is attractive not just due to pure convenience of representing a molecule as a diagram made of nodes and sticks. On many occasions such reduction revealed a deep connection between the structure and the properties, that is to say, a connection between the chemistry and the physics. Notably, differences in boiling temperatures of isomers, formation heats of conjugated hydrocarbons, and vibrational potential energy of proteins has been successfully explained by graph theory.
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Ivan Kryven, Ariana Torres-Knoop, Yuliia Orlova, Verena Schamboeck, and Piet Iedema, "Living apart together: On graph theory and polymer chemistry" in "Polymer Reaction Engineering X (PRE 10)", John Tsavalas, University of New Hampshire, USA Fouad Teymour, Illinois Institute of Technology, USA Jeffrey Stubbs, HP Inc., USA Jose R. Leiza, University of the Basque Country, Spain Eds, ECI Symposium Series, (2018). https://dc.engconfintl.org/prex/47