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ORCID"Benchmarking density functional tight binding models for barrier heights ..."
Maja Gruden et al. (2017)
- Maja Gruden
, Ljubica Andjeklovic, Akkarapattiakal Kuriappan Jissy, Stepan Stepanovic, Matija Zlatar, Qiang Cui, Marcus Elstner:
Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. J. Comput. Chem. 38(25): 2171-2185 (2017)
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