DEPARTMENT OF PHYSICAL CHEMISTRY
Theory group
Quantum Chemistry, Estimation of Thermochemical Properties
| Michal Bures |
Use of the semiemprirical quantum chemical methods in the study of strong intermolecular interactions, namely hydrogend bonds. Correlation of molecular data with the thermodynamical properties of organic compounds. Database and correlation of thermochemical properties of compounds in the ideal gas state. Estimation of thermochemical properties in the ideal gas state with respect to calculation of chemical equilibria.