Sylvio Canuto
Professor
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Research interest lies in the area of electronic structure of molecular liquids. 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. For small systems this is our methodology and studies of intermolecular forces, van der Waals interations, hydrogen bonds, etc are performed. 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 Monte Carlo simulation and quantum mechanics to study the electronic structure of molecular liquids with interest in the detailed analysis of solvent effects in molecular absorption spectroscopy in the UV-Vis. Some recent developments have also allowed us to study solvation effects in emission spectroscopy. Recent applications include the study of biomolecules, polar and nonpolar molecules in polar and nonpolar solvents. Solvent polarizations and dispersion interaction have been one of our major concerns recently. In collaboration with Dr. K. Coutinho we have developed our own Monte Carlo program, DICE, that performs metropolis Monte Carlo as well as reverse Monte Carlo and thermodynamic perturbation theory. It also performs solvation shell analysis, hydrogen bonds investigations and interfaces with several quantum chemical programs for subsequent quantum mechanical calculations.