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 Comput.
Volume17
Issue9
Pagination5759–5765
Date Published09/2021
DOI10.1021/acs.jctc.1c00609
PubMed ID34468142