Mission statement
The Laboratory represents the continuation of the former theoretical chemistry group (laboratory, department) at Eötvös University (previous leaders: F. Török, P. Pulay, G. Fogarasi), with the mission of preserving its international reputation.
The present main projects are as follows:
1. Development of new theoretical (quantum chemical) models and methods for the description of electronic structure of chemical systems;
2. Computations on the electronic structure and spectroscopic properties of molecules and nanosystems;
3. Ab initio quasiclassical modelling of molecular dynamics to describe tautomerism and photochemical processes, in particular chemiluminescence and bioluminescence.