The research in the Quantum Chemistry and Molecular Modeling group is focused on describing molecular phenoma using methods from molecular dynamics simulations and ab initio quantum chemistry through cutting edge software and computing infrastructures. Some of our research lines are:
Astrochemistry: Understanding the chemistry of the interstellar medium is key for various astrophyiscal processes like star formations or Astrobiology. In our group we apply electronic structure and density functional theory methods in order to obtain highly accurate estimates of binding energies of small molecules on interstellar icy mantels.
Computational Reaction Dynamics: We study how the environment is able to catalyze a chemical reaction or induce the binding of specific molecules. We apply molecular dynamics simulations with well-parameterized force fields or electronic structure methods to study chemical reactions and interactions in various systems as enzymes, liquids, and interfaces.