Mathematical Chemistry

MEPontoDens002_M-forSliderWe are currently interested in the generation of algebraic invariants to represent molecular structures, the generalization of graph theoretic invariants, the study of spectral properties of molecular graphs and the elaboration of a theory combining the use of graph theory, quantum mechanics and statistical mechanics to understand the molecular structure. These methods include perturbative theory based on simple tight-binding Hamiltonian and the use of matrix functions of such Hamiltonians. In addition, we are also interested in the design of new molecular structural with unusual properties, mainly based on carbon-only structures.