Solvated excess protons in water: quantum effects on the hydration structure

The hydration of one excess proton in water under ambient conditions is inv estigated by means of atomistic computer simulations. The ab initio path in tegral technique employed takes into account nuclear quantum effects such a s tunnelling and zero-point motion at finite temperatures. In addition, the interactions are calculated by 'on-the-fly' electronic structure calculati ons in the framework of density functional theory.