The student is able to define the main concepts and describe the main approaches of computational chemistry for the design of new materials. Students are familiar with basic terms related to structural, electronic and magnetic properties of materials.
Literature
1. Otyepka M. Struktura atomů a molekul. Olomouc (2010)
2. Atkins P., de Paula J. Fyzikální chemie. Praha (2013)
3. Becke, A. (2007). The quantum theory of atoms in molecules: from solid state to DNA and drug design. John Wiley & Sons.
4. Kuhn, H., Waldeck, D. H., & Försterling, H. D. (2024). Principles of physical chemistry. John Wiley & Sons.
Advised literature
1. Szabo A., Ostlund N. S. Modern Quantum chemistry (1947).
2. Skála J. Kvantová teorie molekul. Praha (1998)