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A Carbon Is a Carbon Is a Carbon: Orbital-Free Simulations of Hydrocarbon Chemistry without Resort to Atom Types

[Image: see text] Semiclassical electrons (aka Lewis dots) have been a mainstay of chemists’ thinking about molecular structure, polarizability, and reactivity for over a century. This utility has motivated the development of a corresponding quantitative description. Here we devise pairwise potentia...

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Detalles Bibliográficos
Autores principales: Li, Jicun, Song, Xinrui, Li, Pinyuan, Herzfeld, Judith
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9677428/
https://www.ncbi.nlm.nih.gov/pubmed/36332635
http://dx.doi.org/10.1021/acs.jpca.2c05338