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Chemistry with semi-classical electrons: reaction trajectories auto-generated by sub-atomistic force fields
For a century now, “Lewis dots” have been a mainstay of chemical thinking, teaching and communication. However, chemists have assumed that this semi-classical picture of electrons needs to be abandoned for quantitative work, and the recourse in computational simulations has been to the extremes of f...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5468998/ https://www.ncbi.nlm.nih.gov/pubmed/28626563 http://dx.doi.org/10.1039/c7sc01181d |