"Benchmarking density functional tight binding models for barrier heights ..."

Maja Gruden et al. (2017)

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DOI: 10.1002/JCC.24866

access: closed

type: Journal Article

metadata version: 2023-09-30

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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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