My research focuses the development and application of molecular modeling methods for the study of electronic properties of molecules in solution, in bilayer membrane models and interfaces: gas-liquid, liquid-solid and porous materials. I address these issues using a variety of methods and techniques, such as sequential hybrid (QM/MM) methods. My efforts also lies on the development of algorithms and softwares, such as the Monte Carlo simulation code: DICE (http://portal.if.usp.br/dice/)