@article{TEXTUAL,
      recid = {13512},
      author = {Li, Chenghan and Voth, Gregory A.},
      title = {Using Constrained Density Functional Theory to Track  Proton Transfers and to Sample Their Associated Free Energy  Surface},
      journal = {Journal of Chemical Theory and Computation},
      address = {2021-09-01},
      number = {TEXTUAL},
      abstract = {Ab initio molecular dynamics (AIMD) and quantum  mechanics/molecular mechanics (QM/MM) methods are powerful  tools for studying proton solvation, transfer, and  transport processes in various environments. However, due  to the high computational cost of such methods, achieving  sufficient sampling of rare events involving excess proton  motion—especially when Grotthuss proton shuttling is  involved—usually requires enhanced free energy sampling  methods to obtain informative results. Moreover, an  appropriate collective variable (CV) that describes the  effective position of the net positive charge defect  associated with an excess proton is essential both for  tracking the trajectory of the defect and for the free  energy sampling of the processes associated with the  resulting proton transfer and transport. In this work, such  a CV is derived from first principles using constrained  density functional theory (CDFT). This CV is applicable to  a broad array of proton transport and transfer processes as  studied via AIMD and QM/MM simulations.},
      url = {http://knowledge.uchicago.edu/record/13512},
}