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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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| Publicado no: | J Comput Chem |
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| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | 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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