DEPARTMENT OF PHYSICAL CHEMISTRY
Theory group
Head of the Research Group: Anatol Malijevsky
Statistical Thermodynamics
| Anatol Malijevský | PhD. students: | Linda Viererblova | |
| Stanislav Labik | Karel Matas | ||
| Jiri Kolafa |
Theoretical investigation of thermodynamic behavior of liquids and gases based on intermolecular interactions. Determination of internal structure of fluids by integral equation theories and Monte Carlo and molecular dynamics simulations. Molecular modeling and simulation, esp. of ionic liquids.
Electronic Structure and Molecular Dynamics
| Petr Slavicek | PhD. student: | Milan Oncak | |
| Lukas Sistik |
Ab initio calculations in ground and excited states, quantum and classical molecular dynamics, direct dynamics, QM/MM methods. Photochemical processes, solvation dynamics, molecular clusters, van der Waals systems.
Phase Equilibria and State Behavior
| Josef Novak |
Computational methods for phase equilibria liquid-vapor, liquid-liquid, and solubility of gases in liquids. State and thermodynamic properties of gases and viscosity of liquids are also studied.
Methodology of Phase and Chemical Equilibrium Calculations
| Petr Vonka |
Description of state behavior and flash calculation of system alcohols-alkanes-water using the EOS including association. In the field of chemical equilibria the algorithm for calculation of chemical equilibrium of closed generally heterogeneous system is beeing improved.
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.