We use computer simulations based on quantum and classical mechanics to investigate the structure, dynamics and thermodynamics of condensed phases at the molecular scale. Topics that we are interested in include water and other fluids at interfaces or under confinement, electrochemical bubble formation on nanostructured electrodes, electronic structure and reactivity of surfaces at the solid-gas or solid-liquid interfaces, and electron dynamics in the context of spectroscopy, transport, cooperative optical phenomena and electroluminescence.

To address these problems we adopt different techniques from classical and first-principles molecular dynamics simulations, to time-dependent density functional theory, kinetic Monte Carlo, and QM-MM methods, among other strategies. One of our fundamental endeavors is the development and optimization of the simulation methods that we use.

At the same time, we work in close collaboration with groups devoted to experimental research at the Department of Chemistry and in other centers. They often find problems requiring an answer at the molecular level, sometimes very hard to address with tools other than computer simulation.