Ab-initio molecular dynamics. Trajectories obtained from the Car–Parrinello Lagrangian or from the Hellmann–Feynman forces calculated on the Born–Oppenheimer (BO) surface; several thermodynamical ensembles (NVE, NVT, NPT).
Temperature activated events. Location of transition states, minimum-energy paths and free energy landscapes; Transition state theory and rates.
Modelling the effects of complex chemical environments on a quantum-mechanical system. Quantum Mechanics/Molecular Mechanics approaches; Implicit solvents; Cavitation and pressure effects.
This research project has received funding from the EU's H2020 framework programme for research and innovation under grant agreements NFFA-Europe (n. 654360 from 1/9/2015 to 28/02/2021) and NFFA-Europe-Pilot (from 1/03/2021 to 28/02/2026)