Cargando…
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...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2014
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4263463/ https://www.ncbi.nlm.nih.gov/pubmed/25516726 http://dx.doi.org/10.1021/ct500852y |