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Finding Chemical Reaction Paths with a Multilevel Preconditioning Protocol
[Image: see text] Finding transition paths for chemical reactions can be computationally costly owing to the level of quantum-chemical theory needed for accuracy. Here, we show that a multilevel preconditioning scheme that was recently introduced (Tempkin et al. J. Chem. Phys.2014, 140, 184114) can...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2014
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4263463/ https://ncbi.nlm.nih.gov/pubmed/25516726 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500852y |
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