Laboratory of Quantum and Computational Chemistry

The Laboratory of Quantum and Computational Chemistry completes 30 years of life.

The educational work of the laboratory focuses on teaching at undergraduate level topics related to the Principles of Quantum Chemistry and Spectroscopy, Computational Chemistry, Molecular Modeling and Applications of Molecular Symmetry and Group Theory in Chemistry.

The research object of the laboratory is contemporary and important research tool for the study of the structure and properties of molecular systems. To this end, we combine the principles of classical physics and quantum theory and with the help of computers we predict in detail the structure of matter and chemical processes. The result of our research is the understanding of how our world works at the molecular level, the design of new molecules with desired properties and their synthesis processes.

Our work interacts strongly with that of experimental chemists, as they are the ones who are called upon to confirm our theoretical predictions but also those who turn to us to interpret new experimental results. Thus, in addition to our basic research aimed at a deep understanding of the structure and properties of matter, we have several collaborations with experimental groups. After all, these collaborations ensure the greatest possibilities for financing.

Our recent research interests are the design of precursor molecules for new materials with semiconducting or superconducting properties for use in the fields of electronics and energy storage, as well as the study of the behavior of molecules in electric and magnetic fields. Also the design of new polymeric drug binding materials with the aim of their gradual and controlled release during administration to humans, but also molecular imprint polymers for selective binding of pollutants from the environment.

In recent decades, our main tool is the graphic representation of molecules and their properties. Molecular graphics. This led us to a side study on the use of molecular graphics in chemical education. The object of this research is the development, implementation and evaluation of educational molecular visualization software for all levels of education. In this subject we have just completed a large funded program, while software we have developed for higher education is used in many universities abroad, and in secondary education in our country.