- Modelling of properties of water, aqueous solutions of nonpolar, polar and ionic compounds. Determination of structural and thermodynamic properties by computer simulations (molecular dynamics and Monte Carlo methods) Development of analytical methods based on theory of integral equations, density functional theory, mean field theory, thermodynamic perturbation theory of liquids.
- Quantum-chemical calculations of properties of graphene, white graphene, carbon nanotubes. Assessment of preference bonding of various compounds on these new materials.
- Local effects or cooperative effects on strength of hydrogen bonds of water by quantum-chemical calculations.
- Phase diagram of 2D in 3D particles interacting by potential with two characteristic length scales by molecular dynamics Monte Carlo simulations and theory of integral equations.
- Properties and structure of water and solutions in porous media and in pores.
- Effective potential between amino acids in proteins and nucleids in DNA/RNA and protein folding.
- Use of Lattice Boltzmann method in micro-reactors.
Faculty of Chemistry and Chemical Technology
Chair of Physical Chemistry
Vecna pot 113, K3.009
phone: +386 1 479 8540
email: tomaz . urbic at fkkt.uni-lj.si