Zobrazeno 1 - 4
of 4
pro vyhledávání: '"E. M. Isaac Moreira"'
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(5)
We present all-electron quantum Monte Carlo simulations on the anionic, neutral, and cationic boron clusters BQn with up to 13 atoms (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::8858cc207f25708f3b874a0f2a59a3ce
https://pubmed.ncbi.nlm.nih.gov/35040859
https://pubmed.ncbi.nlm.nih.gov/35040859
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
We present all-electron quantum Monte Carlo simulations on the anionic, neutral, and cationic boron clusters BQn with up to 13 atoms (Q = −1, 0, +1 and n ≤ 13).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::995baeafd3f7e2f7fdea1ddf429379b6
Publikováno v:
Chemical Physics Letters. 754:137636
Using diffusion quantum Monte Carlo, density functional theory, and Hartree–Fock methods, we investigate the structural and electronic properties of small neutral boron clusters with up to 13 atoms. We determine the lowest-lying energy structures,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bfa7ee78cf4b0f08fea60c0e97a33979
https://doi.org/10.1016/j.cplett.2020.137636
https://doi.org/10.1016/j.cplett.2020.137636
Autor:
B. G. A. Brito, J. N. Teixeira Rabelo, Ladir Cândido, Guo-Qiang Hai, E. M. Isaac Moreira, J. Higino Damasceno
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
The valence electron binding energies and the aromaticity of neutral and charged small boron clusters with three and four atoms are investigated using a combination of the fixed-node diffusion quantum Monte Carlo (FN-DMC) method, the density function
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db7a6d4c04084ac669720372d6504843
https://doi.org/10.1063/1.5054575
https://doi.org/10.1063/1.5054575