Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface

TitleUsing Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface
Publication TypeJournal Article
Year of Publication2021
AuthorsLi, C, Voth, GA
JournalJ. Chem. Theory Comp.
Volume125
Issue37
Pagination10471-10480
Date Published09/2021
DOI10.1021/acs.jpcb.1c05992