Electrocatalysis for Water Oxidation
We have applied electronic structure methods to investigate electrochemical water oxidation reactions and to design better Cu-based electrocatalysts for generating H2 as a green fuel
Chemical Kinetics and Reaction Dynamics
We apply variations of the transition state theory to obtain thermal rate constants for the most varied reactions in the gas phase, mainly those related to atmospheric and combustion chemistry.
Molecular Aggregates and Spectroscopy
We use several theoretical approaches to determine molecular aggregates' vibrational and electronic spectrum relevant to astrochemistry and atmospheric chemistry.