Studies of nucleic acid chemistry using linear scaling quantum chemistry and hybrid quantum mechanics + molecular mechanics approaches.

Studies of macromolecular structure in condensed phases and in solution.

Density functional and ab initio studies of biologically relevant chromophores.

Quantum molecular dynamics with a particular focus on coherent control and photochemistry in condensed phases.

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

Monte Carlo simulations of condensed phases and molecular assemblies; studies of phase equilbria.

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

Quantum Monte Carlo studies of the electronic structure of atoms and small molecules.