An ab initio quantum mechanical charge field molecular dynamics simulation of hydrogen peroxide in water

► The QMCF MD of H2O2 in water yielded multiple hydrogen bonds. ► Average 6 water molecules form the full hydration layer around the solute. ► Average lifetime of hydrogen bonds is larger than that of pure water. ► There is a strong association between hydrogen peroxide and water molecules. ► Stability of H2O2 in water is due to these H-bonds between H2O2 and water molecules.