Welcome to the homepage of the

Laboratory of Theoretical Chemistry

Members

Mission statement

Named lectures

Seminars

Affiliations:

Institute of Chemistry

Faculty of Science

Eötvös University

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.