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Extending conceptual DFT to include external variables: the influence of magnetic fields

An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant reactivity. The two simplest global reactivity descriptors, the electronic chemical...

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Detalles Bibliográficos
Autores principales:	Francotte, Robin, Irons, Tom J. P., Teale, Andrew M., de Proft, Frank, Geerlings, Paul
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9093152/ https://www.ncbi.nlm.nih.gov/pubmed/35655570 http://dx.doi.org/10.1039/d1sc07263c

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