Science: Chemistry: Computational: People: Page 2

Ab initio quantum chemistry with a particular focus on relativistic calculations; nuclear quadrupole moments.

Monte Carlo simulations of proteins and nucleic acids; ligand binding to nucleic acids.

Theoretical modeling of chemical systems and quantum chemical investigation of reaction mechanisms. Simulation of complex non-linear chemical reactions. Curriculum vitae an software.

Adsorption on ionic crystal surfaces, the Orient program for calculating structures and properties of weakly-bound systems, and the development of simple but accurate methods for describing intermolecular forces.

Computer research of ionic solutions, radicals and biologically important molecules by classical and quantum mechanical modeling.

Molecular dynamics simulations of condensed phases, with an emphasis on ionic liquids.