‎In addition to his countless contributions to spectral graph theory‎, some works of Dragos Cvetkovic are concerned with chemical problems‎. These are briefly outlined‎, ‎with emphasis on his collaboration with‎ ‎the present author‎.

Mathematical chemistry is often thought to be a 20-century subdiscipline of chemistry, but in this paper we discuss several early chemical ideas and some landmarks of chemistry as instances of the mathematical way of thinking; many of them before 1900. By the mathematical way of thinking, we follow Weyl’s description of it in terms of functional thinking, i.e. setting up variables, symbolizing ...

This paper argues that mathematical chemistry (MC) cannot just imitate mathematical physics (MP) but needs to develop its own interdisciplinary approach to avoid predictable obstacles. Although Kant’s dictum that chemistry does not lend itself to mathematical treatment was already refuted during his own lifetime, any useful combination of mathematics and chemistry essentially differs from MP. W...

This paper deals with graph invariants and stabilization procedures. We consider colored graphs and their automorphisms and we discuss the isomorphism problem for such graphs. Various global and local isomorphism invariants are introduced. We study canonical numberings, invariant partitions, stable and equitable partitions and algorithms for stabilizing partitions.

We first show some successes of discrete mathematical chemistry (DMC), a branch of theoretical chemistry born in the 1960s and 1970s. Then we explore the social context in which the emergence of DMC took place, initiated mainly in East European countries. The availability of knowledge, especially of mathematical knowledge, and the lack of research funds were the main conditions that helped get ...