Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory

TitleAccurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory
Publication TypeJournal Article
Year of Publication2021
AuthorsLi, C, Voth, GA
JournalJ. Phys. Chem B
Volume125
Issue37
Pagination10471-10480
Date Published09/2021
DOI10.1021/acs.jpcb.1c05992