Frontiers in first principles modelling of electrochemical simulations

Computer simulations are a useful tool to describe physical and chemical processes. However, the state-of-the-art techniques lack practicality to simulate the dynamical movement of species while accounting for the electron exchange. This is the case of electrochemical processes, i.e. species in solution interact with the surface of the electrode and the solvent molecules arrange at the interface according to the field created by the electrode potential. Here we present the latest innovative methods and frontiers for the treatment of electrochemical simulations including microsolvation protocols implemented in the density functional theory framework. We also suggest alternative electronic structure mixed-force calculations to pioneer a more realistic simulation framework of reactive processes.