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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |