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Assessment of the van der Waals, Hubbard U parameter and spin‐orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters
Assessment of the van der Waals, Hubbard U parameter and spin‐orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters
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Assessment of the van der Waals, Hubbard U parameter and spin‐orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters

Piotrowski, Maurício J. ; Orenha, Renato P. ; Parreira, Renato L. T. ; Guedes‐Sobrinho, Diego

Journal of computational chemistry, 2022-02, Vol.43 (4), p.230-243 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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2
How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites
How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites
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How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites

Araujo, Luis Octavio ; Rêgo, Celso R. C. ; Wenzel, W. ; Silveira, Danilo N. ; Piotrowski, Maurício J. ; Sabino, Fernando P. ; Pramudya, Yohanes ; Guedes‐Sobrinho, Diego

Journal of computational chemistry, 2023-05, Vol.44 (14), p.1395-1403 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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3
Molecular adsorption on coinage metal subnanoclusters: A DFT+D3 investigation
Molecular adsorption on coinage metal subnanoclusters: A DFT+D3 investigation
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Molecular adsorption on coinage metal subnanoclusters: A DFT+D3 investigation

Felix, João P. C. S. ; Batista, Krys E. A. ; Morais, Wesley O. ; Nagurniak, Glaucio R. ; Orenha, Renato P. ; Rêgo, Celso R. C. ; Guedes‐Sobrinho, Diego ; Parreira, Renato L. T. ; Ferrer, Mateus M. ; Piotrowski, Maurício J.

Journal of computational chemistry, 2023-04, Vol.44 (10), p.1040-1051 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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4
Revealing the impact of organic spacers and cavity cations on quasi-2D perovskites via computational simulations
Revealing the impact of organic spacers and cavity cations on quasi-2D perovskites via computational simulations
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Revealing the impact of organic spacers and cavity cations on quasi-2D perovskites via computational simulations

Guedes-Sobrinho, Diego ; Neves Silveira, Danilo ; de Araujo, Luis O ; Favotto Dalmedico, Jônatas ; Wenzel, W ; Pramudya, Y ; Piotrowski, Maurício J ; Rêgo, Celso R C

Scientific reports, 2023-03, Vol.13 (1), p.4446-4446, Article 4446 [Periódico revisado por pares]

England: Nature Publishing Group

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5
Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties
Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties
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Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties

Pecinatto, H. ; Rêgo, Celso R. C. ; Wenzel, W. ; Frota, C. A. ; Perrone, B. M. S. ; Piotrowski, Maurício J. ; Guedes-Sobrinho, Diego ; Dias, Alexandre C. ; Mota, Cicero ; Gusmão, M. S. S. ; Frota, H. O.

Scientific reports, 2023-10, Vol.13 (1), p.17157-17157, Article 17157 [Periódico revisado por pares]

London: Nature Publishing Group

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6
Thermodynamic modeling and electronic properties of CsPb1−xSnxI3 as a polymorphic alloy
Thermodynamic modeling and electronic properties of CsPb1−xSnxI3 as a polymorphic alloy
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Thermodynamic modeling and electronic properties of CsPb1−xSnxI3 as a polymorphic alloy

Araujo, Luis Octavio de ; Rêgo, Celso R.C. ; Wenzel, Wolfgang ; Bastos, Carlos Maciel de Oliveira ; Piotrowski, Maurício J. ; Dias, Alexandre C. ; Guedes-Sobrinho, Diego

Journal of alloys and compounds, 2024-07, Vol.992, Article 174485 [Periódico revisado por pares]

Elsevier B.V

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7
Theoretical Exploration of Structural and Excitonic Properties in Black Phosphorus: From First-Principles to a Semi-Empirical Approach
Theoretical Exploration of Structural and Excitonic Properties in Black Phosphorus: From First-Principles to a Semi-Empirical Approach
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Theoretical Exploration of Structural and Excitonic Properties in Black Phosphorus: From First-Principles to a Semi-Empirical Approach

Guedes-Sobrinho, Diego ; Caldeira Rêgo, Celso R. ; Da Silva, Gabriel Reynald ; Da Silva, Henrique R. ; Wenzel, W. ; Piotrowski, Maurício J. ; Cavalheiro Dias, Alexandre

Journal of physical chemistry. C, 2024-05, Vol.128 (17), p.7242-7251 [Periódico revisado por pares]

American Chemical Society

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8
Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin–Orbit Coupling, and PBE+U of 42 Metal Systems
Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin–Orbit Coupling, and PBE+U of 42 Metal Systems
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Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin–Orbit Coupling, and PBE+U of 42 Metal Systems

Piotrowski, Maurício J ; Ungureanu, Crina G ; Tereshchuk, Polina ; Batista, Krys E. A ; Chaves, Anderson S ; Guedes-Sobrinho, Diego ; Da Silva, Juarez L. F

Journal of physical chemistry. C, 2016-12, Vol.120 (50), p.28844-28856 [Periódico revisado por pares]

American Chemical Society

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9
The effect of different energy portions on the 2D/3D stability swapping for 13-atom metal clusters
The effect of different energy portions on the 2D/3D stability swapping for 13-atom metal clusters
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The effect of different energy portions on the 2D/3D stability swapping for 13-atom metal clusters

Guedes-Sobrinho, Diego ; Orenha, Renato P ; Parreira, Renato L. T ; Nagurniak, Glaucio R ; Da Silva, Gabriel Reynald ; Piotrowski, Maurício J

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (11), p.6515-6524 [Periódico revisado por pares]

England: Royal Society of Chemistry

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10
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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