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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 nanoclusters
Density functional investigation of the adsorption effects of PH 3 and SH 2 on the structure stability of the Au 55 and Pt 55 nanoclusters
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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 nanoclusters

Guedes-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 [Periódico revisado por pares]

United States

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2
Density functional investigation of the adsorption effects of PH3 and SH2 on the structure stability of the Au55 and Pt55 nanoclusters
Density functional investigation of the adsorption effects of PH3 and SH2 on the structure stability of the Au55 and Pt55 nanoclusters
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Density functional investigation of the adsorption effects of PH3 and SH2 on the structure stability of the Au55 and Pt55 nanoclusters

Guedes-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 Physics

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3
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 CO2
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 CO2
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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 CO2

Ocampo-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 Physics

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4
Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation
Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation
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Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation

Peraça, Carina S. T. ; Bittencourt, Albert F. B. ; Bezerra, Raquel C. ; Da Silva, Juarez L. F.

The Journal of chemical physics, 2024-06, Vol.160 (24) [Periódico revisado por pares]

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5
Underlying mechanisms of gold nanoalloys stabilization
Underlying mechanisms of gold nanoalloys stabilization
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Underlying mechanisms of gold nanoalloys stabilization

Pena, 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 Physics

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6
First-principle study of the structures, growth pattern, and properties of (Pt3Cu)n, n = 1–9, clusters
First-principle study of the structures, growth pattern, and properties of (Pt3Cu)n, n = 1–9, clusters
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First-principle study of the structures, growth pattern, and properties of (Pt3Cu)n, n = 1–9, clusters

Galindo-Uribe, Carlos Daniel ; Calaminici, Patrizia ; Cruz-Martínez, Heriberto ; Cruz-Olvera, Domingo ; Solorza-Feria, Omar

The Journal of chemical physics, 2021-04, Vol.154 (15), p.154302-154302 [Periódico revisado por pares]

United States: American Institute of Physics

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7
Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic properties
Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic properties
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Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic properties

Cezar, 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 Physics

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8
Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst
Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst
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Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst

Vandervelden, Craig A. ; Khan, Salman A. ; Peters, Baron

The Journal of chemical physics, 2020-12, Vol.153 (24), p.244120-244120 [Periódico revisado por pares]

United States: American Institute of Physics

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9
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 clusters
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 clusters
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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 clusters

Collacique, 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 Physics

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10
Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): Temperature effects and O-vacancy formation
Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): Temperature effects and O-vacancy formation
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Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): Temperature effects and O-vacancy formation

Mocelim, 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 Physics

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