2.1 MD Simulations
The CP2K code [35] was used to perform the ab initio MD simulations that were conducted using the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional [36]. Gaussian and plane waves (GPW) procedure was used in all MD simulations, employing a DZVP basis set [37] and a plane wave charge density cut-off of 320 Ry with GTH pseudo potentials [38]. The systems were equilibrated for approximately 1.5 ps. A total time of 4 ps was considered for each trajectory, which contained 2000 snapshots (2 fs per snapshot) for radicals. The configuration of the system in aqueous solution was constructed from 55 water molecules and 1 free radical (Fig. 2) at a periodic unit cell of size 12.0×12.0×12.0 Å3. A CSVR thermostat [39] was applied along with an NVT ensemble at room temperature (300 K).
<Fig. 2 >