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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
Relativistic DFT-1/2 Calculations Combined with a Statistical Approach for Electronic and Optical Properties of Mixed Metal Hybrid Perovskites
Relativistic DFT-1/2 Calculations Combined with a Statistical Approach for Electronic and Optical Properties of Mixed Metal Hybrid Perovskites
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Relativistic DFT-1/2 Calculations Combined with a Statistical Approach for Electronic and Optical Properties of Mixed Metal Hybrid Perovskites

Guedes-Sobrinho, Diego ; Guilhon, Ivan ; Marques, Marcelo ; K. Teles, Lara

The journal of physical chemistry letters, 2019-08, Vol.10 (15), p.4245-4251 [Periódico revisado por pares]

United States: American Chemical Society

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5
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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6
Ab Initio Investigation of the Role of CO Adsorption on the Physical Properties of 55-Atom PtCo Nanoalloys
Ab Initio Investigation of the Role of CO Adsorption on the Physical Properties of 55-Atom PtCo Nanoalloys
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Ab Initio Investigation of the Role of CO Adsorption on the Physical Properties of 55-Atom PtCo Nanoalloys

Guedes-Sobrinho, Diego ; Freire, Rafael L. H ; Chaves, Anderson S ; Da Silva, Juarez L. F

Journal of physical chemistry. C, 2017-12, Vol.121 (49), p.27721-27732 [Periódico revisado por pares]

American Chemical Society

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7
Physical and Chemical Properties of Unsupported (MO2) n Clusters for M = Ti, Zr, or Ce and n = 1–15: A Density Functional Theory Study Combined with the Tree-Growth Scheme and Euclidean Similarity Distance Algorithm
Physical and Chemical Properties of Unsupported (MO2) n Clusters for M = Ti, Zr, or Ce and n = 1–15: A Density Functional Theory Study Combined with the Tree-Growth Scheme and Euclidean Similarity Distance Algorithm
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Physical and Chemical Properties of Unsupported (MO2) n Clusters for M = Ti, Zr, or Ce and n = 1–15: A Density Functional Theory Study Combined with the Tree-Growth Scheme and Euclidean Similarity Distance Algorithm

Zibordi-Besse, Larissa ; Seminovski, Yohanna ; Rosalino, Israel ; Guedes-Sobrinho, Diego ; Da Silva, Juarez L. F

Journal of physical chemistry. C, 2018-12, Vol.122 (48), p.27702-27712 [Periódico revisado por pares]

American Chemical Society

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8
Comparison of the Performance of van der Waals Dispersion Functionals in the Description of Water and Ethanol on Transition Metal Surfaces
Comparison of the Performance of van der Waals Dispersion Functionals in the Description of Water and Ethanol on Transition Metal Surfaces
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Comparison of the Performance of van der Waals Dispersion Functionals in the Description of Water and Ethanol on Transition Metal Surfaces

Freire, Rafael L. H ; Guedes-Sobrinho, Diego ; Kiejna, Adam ; Da Silva, Juarez L. F

Journal of physical chemistry. C, 2018-01, Vol.122 (3), p.1577-1588 [Periódico revisado por pares]

American Chemical Society

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9
Impact of the Polymorphism and Relativistic Effects on the Electronic Properties of Inorganic Metal Halide Perovskites
Impact of the Polymorphism and Relativistic Effects on the Electronic Properties of Inorganic Metal Halide Perovskites
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Impact of the Polymorphism and Relativistic Effects on the Electronic Properties of Inorganic Metal Halide Perovskites

Octavio de Araujo, Luis ; Rêgo, Celso R. C ; Wenzel, W ; Sabino, Fernando P ; Guedes-Sobrinho, Diego

Journal of physical chemistry. C, 2022-02, Vol.126 (4), p.2131-2140 [Periódico revisado por pares]

American Chemical Society

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10
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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