Zobrazeno 1 - 10
of 25
pro vyhledávání: '"B G A, Brito"'
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 investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1–4) via ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC) simulations, density functional theory (DFT), and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d45d4da8e0d098d2942ac488cc613344
https://doi.org/10.1039/d0cp06499h
https://doi.org/10.1039/d0cp06499h
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:
Journal of Molecular Modeling. 27
The ground-state structural transition in small lithium clusters Lin (n = 4 − 6) is analyzed based on the many-body expansion of the interaction energy using the total energy calculated by the fixed-node diffusion Monte Carlo (FN-DMC) simulations.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5abd386825706201db8c7b496374ebb5
https://doi.org/10.1007/s00894-021-04810-4
https://doi.org/10.1007/s00894-021-04810-4
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(16)
We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1-4) via ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC) simulations, density functional theory (DFT), and th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::02daa4f60acc4254aa473cee57b622c5
https://pubmed.ncbi.nlm.nih.gov/33908436
https://pubmed.ncbi.nlm.nih.gov/33908436
Publikováno v:
Journal of molecular modeling. 27(7)
The ground-state structural transition in small lithium clusters Li
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::cefc53002434953776ae23c758d61303
https://pubmed.ncbi.nlm.nih.gov/34169387
https://pubmed.ncbi.nlm.nih.gov/34169387
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 of the atomic clusters $$\hbox {XAl}_3^-$$ (X = Si, Ge, and Sn) and $$\hbox {YAl}_4^-$$ (Y = Li, Na, and Cu) are investigated using a combination of the fixed-node diffusion quantum Monte Carlo method (FN-DMC), t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf9a75e6904bd810072d29da6b18b490
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
Using the fixed-node diffusion Monte Carlo (FN-DMC) method, we calculate the total energy of small lithium clusters Lin (n = 2–6) to obtain the many-body decomposition of the interaction energy of 2- up to 6-body interactions. The obtained many-bod
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e1c416d9faff182988cbea89368bd828
https://pubmed.ncbi.nlm.nih.gov/31272165
https://pubmed.ncbi.nlm.nih.gov/31272165
Publikováno v:
Journal of Computational Chemistry. 37:1531-1536
An investigation of the energetics of small lithium clusters doped either with a hydrogen or with a fluorine atom as a function of the number of lithium atoms using fixed-node diffusion quantum Monte Carlo (DMC) simulation is reported. It is found th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dedccfd50571530f36a7a2aa4c611c25
https://doi.org/10.1002/jcc.24363
https://doi.org/10.1002/jcc.24363
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