Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Matheus Morato F. de Moraes"'
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
https://doi.org/10.1039/d0cp04699j
Publikováno v:
Theoretical Chemistry Accounts. 139
In multireference calculations on transition metal compounds, large active spaces including a second set of d orbitals are often used. However, with the increase in the system size and the complexity of the method, such calculations quickly become im
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c922dbd8ddc9a25ead7ffede7c6e4412
https://doi.org/10.1007/s00214-020-2584-1
https://doi.org/10.1007/s00214-020-2584-1
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
Λ + S and Ω electronic states of strontium sulfide are characterized at the CASSCF/MRCI+Q level of theory. This is the first work to provide a reliable picture of the potential energy curves showing the challenges one might face to investigate them
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76503b4faf672348b47c25a54cdf3f78
