Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions.

@article{Chandra2007ConnectingSS,
  title={Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions.},
  author={Amalendu Chandra and Mark E. Tuckerman and Dominik Marx},
  journal={Physical review letters},
  year={2007},
  volume={99 14},
  pages={145901}
}
A theory based on population correlation functions is introduced for connecting solvation topologies and microscopic mechanisms to transport kinetics of charge defects in hydrogen-bonded networks. The theory is tested on the hydrated proton by extracting a comprehensive set of relaxation times, lifetimes, and rates from ab initio molecular dynamics… CONTINUE READING