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First-Principles Reaction Dynamics beyond Six-Atom Systems

[Image: see text] Moving beyond the six-atomic benchmark systems, we discuss the new age and future of first-principles reaction dynamics, which investigates complex, multichannel chemical reactions. We describe the methodology starting from the benchmark ab initio characterization of the stationary...

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Detalles Bibliográficos
Autores principales:	Czakó, Gábor, Győri, Tibor, Papp, Dóra, Tajti, Viktor, Tasi, Domonkos A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8028310/ https://www.ncbi.nlm.nih.gov/pubmed/33631071 http://dx.doi.org/10.1021/acs.jpca.0c11531

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