BO-DFT simulations, via the RETIS approach, were used to study water
autoionization. The mechanism(s) have been highlighted and their rate(s)
quantified. Machine learning was applied to test the quality of
the order parameters.
Enhanced path sampling using subtrajectory Monte Carlo moves.
A study on the effect of using the subtrajectory Wire Fencing move
compared to the standard shooting move. Systems studied are the
1D potential double-well, thin film breaking and a ruthenium redox