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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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Detalhes bibliográficos
Publicado no:J Comput Chem
Main Authors: Gruden, Maja, Andjeklović, Ljubica, Kuriappan, Jissy Akkarapattiakal, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus
Formato: Artigo
Idioma:Inglês
Publicado em: 2017
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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