Benchmarking Density Functional Tight Binding Models for Barrier Heights and Reaction Energetics of Organic Molecules

Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB model...

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Bibliografiska uppgifter
I publikationen:J Comput Chem
Huvudupphovsmän: Gruden, Maja, Andjeklović, Ljubica, Kuriappan, Jissy Akkarapattiakal, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus
Materialtyp: Artigo
Språk:Inglês
Publicerad: 2017
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Article
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC5554453/
https://ncbi.nlm.nih.gov/pubmed/28736893
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24866
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