Professor of Physics
Our research interest lies in the area of 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. As such sophisticated many-body/coupled-cluster theories are used in the study of molecular systems in the gas phase. 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 the detailed analysis of solvent effects in molecular structure, reactivity and spectroscopy in the UV-Vis. Some recent developments have also allowed us to study solvation effects in emission spectroscopy and excited state dynamics. Recent applications include the study of biomolecules, polar and nonpolar molecules in polar and nonpolar solvents. Recently we have also focused on studies in supercritical fluids.