Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: on-the-fly partial charge transfer between QM and MM subsystems.
Pezeshki S, Lin H. Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: on-the-fly partial charge transfer between QM and MM subsystems. J Comput Chem. 2014 Sep 15; 35(24):1778-88.