Proton conducting materials, quantum

For more simple systems, the predictive character of ab initio and quantum MD simulations has already made possible the directed identification of improved proton- conducting materials. A prominent example is yttria-doped BaZr03, an oxide with the perovskite structure forming highly mobile protonic defects in the presence of water vapor [22,23]. Quantum MD simulations [24,25] have revealed details of the proton-conduction mechanism, including the critical interactions, and electronic structure calculation have helped identify the best possible dopant [26]. 

Quantum Molecular Dynamic Simulation of Proton Conducting Materials... 

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