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Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory
[Image: see text] Chemical reactions constitute the central feature of many liquid, material, and biomolecular processes. Conventional molecular dynamics (MD) is inadequate for simulating chemical reactions given the fixed bonding topology of most force fields, while modeling chemical reactions usin...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8480781/ https://www.ncbi.nlm.nih.gov/pubmed/34520198 http://dx.doi.org/10.1021/acs.jpcb.1c05992 |