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.