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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...

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Detalles Bibliográficos
Autores principales: Bai, Chen, Kale, Seyit, Herzfeld, Judith
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2017
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

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