Science

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

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

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 similarity theory, quantum chemistry, and numerical algorithms.

Atomic scale simulation through Hartree-Fock and density functional theories. Curriculum vitae, projects, publications, and software.