Personal web site including references on computer-assisted combinatorial chemistry, diversity analysis and structure-based drug design.

Theoretical physical chemistry. In particular, interested in the electronic structure of atoms and molecules and in statistical mechanics.

Electronic structure of large systems; quantum molecular dynamics simulations.

Molecular modeling of surfactants and polymers with an industrial focus.

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

Molecular similarity theory, quantum chemistry, and numerical algorithms.

Theoretical studies of weakly bound clusters and of reaction dynamics in clusters and in solution.

Studies of macromolecular structure in condensed phases and in solution (University of Cape Town).

Density functional and ab initio studies of biologically relevant chromophores.

Theoretical and physical chemistry, semiempirical molecular orbital methods.

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.