Výsledky vyhledávání - "Jhonathan Rosa de Souza"

Can one use the electronic absorption spectra of metalloporphyrins to benchmark electronic structure methods? A case study on the cobalt porphyrin

Autor: Yuri Alexandre Aoto, Paula Homem-de-Mello, Matheus Morato F. de Moraes, Jhonathan Rosa de Souza

Publikováno v: Physical Chemistry Chemical Physics. 22:23886-23898

In this article, we describe calculations on the absorption spectrum of cobalt(ii) porphyrin, using density functional (DFT) and multireference n-electron valence perturbation (NEVPT) theories. With these calculations, we describe the lowest-energy s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce3e497eba0b884f23ef97fb889e561b
https://doi.org/10.1039/d0cp04699j

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