Reactive Born-Oppenheimer Molecular Dynamic via Rare Event Method

Replica Exchange Transition Interface Sampling (RETIS) was developed and tuned for measuring the rate constant of transitions be- tween stable states separated by high free energy barriers in a complex environment. This method allows computational studies of rare events without requiring prior knowledge of mechanisms, reaction coordinates, and transition states. We have coupled the Born-Oppenheimer Molecular Dynamics with Replica Exchange Transition Interface Sampling to study the mechanism of the chemical reactions. This technique can provide unprecedented insight into dynamical events that are difficult to observe experimentally. We have studied the silica dimerization reaction in the gas and aqueous phase and the autoionization in liquid water. Here we show the principles of this method and present the preliminary results of our calculations.