Cargando…
Development of a Charge-Implicit ReaxFF for C/H/O Systems
[Image: see text] Modeling chemical reactions in condensed phases is difficult. Interaction potentials (or force fields) like ReaxFF can perform this modeling with a high overall accuracy, but the disadvantage of ReaxFF is a low simulation speed arising from costly algorithms, in particular charge e...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8785188/ https://www.ncbi.nlm.nih.gov/pubmed/35019649 http://dx.doi.org/10.1021/acs.jpclett.1c03867 |