Data and analyses for first proton-coupled electron transfer of water oxidation at the BiVO₄-water interface

This entry provides original trajectories of on-the-fly probability enhanced sampling (OPES) and of molecular dynamics simulations and images of nudged-elastic band (NEB) calculation. Jupyter notebooks are provided for a NEB profile, NEB collective variables, free energy surface of the OPES simulations, hole transfer of the OPES simulations, proton transfer mechanisms of of the OPES simulations, water density profiles of MD simulations, radial distribution functions of MD simulations, reweight of Bi-O bonds of OPES simulations, coordination numbers of surface Bi atoms and hydrogen-bond analysis of proton transfer.