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.
Quantum and Computational Chemistry
Application of computational methods and techniques, such as semi-empirical methods, methods of quantum chemistry from first principles (ab initio), density function theory, methods of molecular mechanics, classical molecular dynamics as well as from first principles, quantum dynamics, quantum stochastic methods, molecular binding etc., for the study of molecular and electronic structure, thermodynamic stability, chemical activity and electrical, magnetic, spectroscopic and biochemical properties of molecules and solids and in general chemical systems, as well as the design of new molecular compounds and materials with targeted properties. Development of new and advancement of existing methods and methodologies for the study of molecular structure and its properties. Applications of chemometric methods, neural networks, genetic algorithms and quantum algorithms for the study of molecular systems. Construction and management of high performance computing units adapted to the requirements of computational chemistry.
Applications of Informatics and Communication Technologies on Chemistry
Development and use of mathematical methods and tools of cheminformatics. Development and use of applications for post-processing, study and visualization of chemical data with the aim of extracting, interpreting and further communicating quantities of chemical interest. Applications of topology and graph graph theory methodologies, retrieval of chemical information and data, and pattern recognition in large sets of chemical data. Development of multimedia and semantic platforms for the web for the communication of chemistry topics and data and chemical education. Development and implementation of modern and asynchronous remote education systems. Development and use of mathematical and interactive simulations of chemical processes, experiments and laboratories.