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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...

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Detalles Bibliográficos
Autores principales:	Kański, Michał, Hrabar, Sviatoslav, van Duin, Adri C. T., Postawa, Zbigniew
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

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