Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules

TitleBenchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
Publication TypeJournal Article
Year of Publication2017
AuthorsGruden, M, Andjeklovic, L, Jissy, AK, Stepanovic, S, Zlatar, M, Cui, Q, Elstner, M
JournalJournal of Computational Chemistry
Volume38
Pagination2171-2185
Date PublishedSep
ISBN Number0192-8651
DOI10.1002/jcc.24866