Professor of Physics
Our research interest is the electronic structure of atoms and molecules with special emphasis on molecular liquids and solvent effects. Theoretical methods for the study of the structure, properties and spectroscopy of isolated molecules have progressed markedly since the early pioneering days. However for liquids this is not enough. Opposite to isolated molecular systems the liquid has not one but several structures equally possible and a statistical procedure is necessary. Our methodology combines classical or quantum simulations (Classical Molecular Dynamics, Born-Oppenheimer Molecular Dynamics or Classical Monte Carlo) and quantum mechanics (termed as QM/MM methods) to study the electronic structure of molecular liquids with interest in solvent effects in molecular structure, reactivity and spectroscopies. This includes solvation effects in emission spectroscopy and excited state dynamics. Recently we have also focused on supercritical fluids and properties close to the critical point.