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...

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Detalles Bibliográficos
Autores principales: Li, Chenghan, Voth, Gregory A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
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

Internet

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

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