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First-Principles Reaction Dynamics beyond Six-Atom Systems
[Image: see text] Moving beyond the six-atomic benchmark systems, we discuss the new age and future of first-principles reaction dynamics, which investigates complex, multichannel chemical reactions. We describe the methodology starting from the benchmark ab initio characterization of the stationary...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2021
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8028310/ https://www.ncbi.nlm.nih.gov/pubmed/33631071 http://dx.doi.org/10.1021/acs.jpca.0c11531 |