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1 |
Material Type: Artigo
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Density functional investigation of the adsorption effects of PH 3 and SH 2 on the structure stability of the Au 55 and Pt 55 nanoclustersGuedes-Sobrinho, Diego ; Chaves, Anderson S ; Piotrowski, Maurício J ; Da Silva, Juarez L FThe Journal of chemical physics, 2017-04, Vol.146 (16), p.164304 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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Density functional investigation of the adsorption effects of PH3 and SH2 on the structure stability of the Au55 and Pt55 nanoclustersGuedes-Sobrinho, Diego ; Chaves, Anderson S. ; Piotrowski, Maurício J. ; Da Silva, Juarez L. F.The Journal of chemical physics, 2017-04, Vol.146 (16), p.164304-164304 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
3 |
Material Type: Artigo
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Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: The example of H2, CO, H2O, and CO2Ocampo-Restrepo, Vivianne K. ; Zibordi-Besse, Larissa ; Da Silva, Juarez L. F.The Journal of chemical physics, 2019-12, Vol.151 (21), p.214301-214301 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Underlying mechanisms of gold nanoalloys stabilizationPena, Lucas B. ; Da Silva, Lucas R. ; Da Silva, Juarez L. F. ; Galvão, Breno R. L.The Journal of chemical physics, 2023-12, Vol.159 (24) [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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First-principle study of the structures, growth pattern, and properties of (Pt3Cu)n, n = 1–9, clustersGalindo-Uribe, Carlos Daniel ; Calaminici, Patrizia ; Cruz-Martínez, Heriberto ; Cruz-Olvera, Domingo ; Solorza-Feria, OmarThe Journal of chemical physics, 2021-04, Vol.154 (15), p.154302-154302 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
6 |
Material Type: Artigo
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Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic propertiesCezar, Henrique M. ; Rondina, Gustavo G. ; Da Silva, Juarez L. F.The Journal of chemical physics, 2019-11, Vol.151 (20), p.204301-204301 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
7 |
Material Type: Artigo
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Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalystVandervelden, Craig A. ; Khan, Salman A. ; Peters, BaronThe Journal of chemical physics, 2020-12, Vol.153 (24), p.244120-244120 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO2 on 3d, 4d, and 5d transition-metal clustersCollacique, Matheus N. ; Ocampo-Restrepo, Vivianne K. ; Da Silva, Juarez L. F.The Journal of chemical physics, 2022-03, Vol.156 (12), p.124106-124106 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): Temperature effects and O-vacancy formationMocelim, Mauricio ; Santos, Mylena N. ; Bittencourt, Albert F. B. ; Lourenço, Tuanan C. ; Da Silva, Juarez L. F.The Journal of chemical physics, 2024-05, Vol.160 (18) [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |