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Refinado por: assunto: Cations remover
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1
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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2
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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3
Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys
Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys
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Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys

de Araujo, Luis Octavio ; Rêgo, Celso R. C. ; Wenzel, Wolfgang ; Piotrowski, Maurício Jeomar ; Dias, Alexandre Cavalheiro ; Guedes-Sobrinho, Diego

npj computational materials, 2024-07, Vol.10 (1), p.146-14, Article 146 [Periódico revisado por pares]

London: Nature Publishing Group

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4
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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5
The role of sodium in stabilizing tin-lead (Sn-Pb) alloyed perovskite quantum dots
The role of sodium in stabilizing tin-lead (Sn-Pb) alloyed perovskite quantum dots
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The role of sodium in stabilizing tin-lead (Sn-Pb) alloyed perovskite quantum dots

Jiang, Junke ; Liu, Feng ; Shen, Qing ; Tao, Shuxia

Journal of materials chemistry. A, Materials for energy and sustainability, 2021-01, Vol.9 (2), p.1287-1298 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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6
A Hybrid Density Functional Theory Investigation of the (CeO2)6 Clusters in the Cationic, Neutral, and Anionic States
A Hybrid Density Functional Theory Investigation of the (CeO2)6 Clusters in the Cationic, Neutral, and Anionic States
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A Hybrid Density Functional Theory Investigation of the (CeO2)6 Clusters in the Cationic, Neutral, and Anionic States

Ozório, Mailde S. ; Da Silva, Augusto C. H. ; Da Silva, Juarez L. F.

Journal of cluster science, 2020-11, Vol.31 (6), p.1213-1220 [Periódico revisado por pares]

New York: Springer US

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7
Electronic and structural properties of mixed-cation hybrid perovskites studied using an efficient spin–orbit included DFT-1/2 approach
Electronic and structural properties of mixed-cation hybrid perovskites studied using an efficient spin–orbit included DFT-1/2 approach
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Electronic and structural properties of mixed-cation hybrid perovskites studied using an efficient spin–orbit included DFT-1/2 approach

Moaddeli, Mohammad ; Kanani, Mansour ; Grünebohm, Anna

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (37), p.25511-25525 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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8
Data-driven enhancement of cubic phase stability in mixed-cation perovskites
Data-driven enhancement of cubic phase stability in mixed-cation perovskites
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Data-driven enhancement of cubic phase stability in mixed-cation perovskites

Park, Heesoo ; Ali, Adnan ; Mall, Raghvendra ; Bensmail, Halima ; Sanvito, Stefano ; El-Mellouhi, Fedwa

Machine learning: science and technology, 2021-06, Vol.2 (2), p.25030 [Periódico revisado por pares]

Bristol: IOP Publishing

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