Living apart together: On graph theory and polymer chemistry

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. Please click Additional Files below to see the full abstract