Quantum mechanical (QM) and molecular mechanical (MM) calculations coupled with molecular dynamics (MD) simulations are performed for studying processes with high photochemical interest such as hydrogen reduction evolution, transition-metal complexes excited states dynamics and donor-acceptor photo-induced electron transfer. The aim of the project is to model the chemical systems by means of density functional theory and force fields implemented in commercial and open-source softwares such as Gaussian16, Orca or Amber packages. Complementary computer resources are needed to address the multidimensionality and the chemical complexity of the target systems.
1) Photochemical reactivity for hydrogen production. Driving forces for elucidating the chemical mechanisms of hydrogen reduction triggered by a series of cobalt proton reduction catalyst are studied.
2) Ab initio molecular dynamics. The internal conversion dynamics between two quasi-degenerated excited states in a metal complex is addressed by quantum molecular dynamics calculations.
3) Classical MD and QM/MM/MD simulations. Modelling of the charge recombination dynamics involving transition metal complexes and electron donor molecules.