Conditions for transmission of a $\pi$ -conjugated molecular conductor are derived within the source and sink potential approach in terms of numbers of nonbonding levels of four graphs: The molecular graph $G$ and the three vertex-deleted subgraphs obtained by removing one or both contact vertices. For all bipartite and most nonbipartite $G$ , counting nonbonding levels gives a simple necessary and sufficient condition for conduction at the Fermi level. The exceptional case is where $G$ is nonbipartite and all four graphs have the same number of nonbonding levels; then, an auxiliary requirement involving tail coefficients of the four characteristic polynomials must also be checked.

It is shown that, within the tight-binding approximation, Fermi-level ballistic conduction for a perimeter-connected graphene fragment follows a simple selection rule: the zero eigenvalues of the molecular graph and of its subgraph minus both contact vertices must be equal in number, as must those of the two subgraphs with single contact vertices deleted. In chemical terms, the new rule therefore involves counting nonbonding orbitals of four molecules. The rule is initially derived within the source and sink potential scattering framework, but has equivalent forms that unify the molecular-orbital and valence-bond approaches to conduction. It is shown that the new selection rule can be cast in terms of Kekulé counts, bond orders, and frontier-orbital coefficients. In particular, for a Kekulean graphene, conduction pathways are shown to be ranked in efficiency by a (nonmonotonic) function of Pauling bond order between the contact vertices. Frontier-orbital analysis of conduction approximates this function. For a monoradical graphene, the analogous function is shown to depend on Pauling spin densities at contact vertices.

We outline the progress made so far on the search for the complete set of torus obstructions and also consider practical algorithms for torus embedding and their implementations. We present the set of obstructions that are known to-date and give a brief history of how these graphs were found. We also describe a nice algorithm for embedding graphs on the torus which we used to verify previous results and add to the set of torus obstructions. Although it is still exponential in the order of the graph, the algorithm presented here is relatively simple to describe and implement and fast-in-practice for small graphs.It parallels the popular quadratic planar embedding algorithm of Demoucron, Malgrange, and Pertuiset.

Ring-current maps give a direct pictorial representation of molecular aromaticity. They can be computed at levels ranging from empirical to full ab initio and DFT. For benzenoid hydrocarbons, Hückel–London (HL) theory gives a remarkably good qualitative picture of overall current patterns, and a useful basis for their interpretation. This paper describes an implemention of Aihara’s algorithm for computing HL currents for a benzenoid (for example) by partitioning total current into its constituent cycle currents. The Aihara approach can be used as an alternative way of calculating Hückel–London current maps, but more significantly as a tool for analysing other empirical models of induced current based on conjugated circuits. We outline an application where examination of cycle contributions to HL total current led to a simple graph-theoretical approach for cycle currents, which gives a better approximation to the HL currents for Kekulean benzenoids than any of the existing conjugated-circuit models, and unlike these models it also gives predictions of the HL currents in non-Kekulean benzenoids that are of similar quality.