Assessment of the van der Waals, Hubbard U parameter and spin‐orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters von Piotrowski, Maurício J., Orenha, Renato P., Parreira, Renato L. T., Guedes‐Sobrinho, Diego

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How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites von Araujo, Luis Octavio, Rêgo, Celso R. C., Wenzel, W., Silveira, Danilo N., Piotrowski, Maurício J., Sabino, Fernando P., Pramudya, Yohanes, Guedes‐Sobrinho, Diego

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

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Revealing the impact of organic spacers and cavity cations on quasi-2D perovskites via computational simulations von Guedes-Sobrinho, Diego, Neves Silveira, Danilo, de Araujo, Luis O., Favotto Dalmedico, Jônatas, Wenzel, W., Pramudya, Y., Piotrowski, Maurício J., Rêgo, Celso R. C.

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Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties von 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.

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Correction: Nanocrystals self-assembled in superlattices directed by the solvent-organic capping interaction von Dalmaschio, Cleocir José, da Silveira Firmiano, Edney Geraldo, Pinheiro, Antonio Narcisio, Sobrinho, Diego Guedes, de Moura, André Farias, Leite, Edson Roberto

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Nanocrystals self-assembled in superlattices directed by the solvent-organic capping interaction von Dalmaschio, Cleocir José, da Silveira Firmiano, Edney Geraldo, Pinheiro, Antonio Narcisio, Sobrinho, Diego Guedes, Farias de Moura, André, Leite, Edson Roberto

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Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys von de Araujo, Luis Octavio, Rêgo, Celso R. C., Wenzel, Wolfgang, Piotrowski, Maurício Jeomar, Dias, Alexandre Cavalheiro, Guedes-Sobrinho, Diego

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Unveiling the Role of Electronic, Vibrational, and Optical Features of the 1T′ WSe2 Monolayer von Barbosa, Rafael Salles, do Nascimento Júnior, Celso Alves, Santos, Alexandre Silva, Piotrowski, Maurício Jeomar, Caldeira Rêgo, Celso Ricardo, Guedes-Sobrinho, Diego, Azevedo, David Lima, Cavalheiro Dias, Alexandre

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Investigating Molecular Adsorption on Graphene-Supported Platinum Subnanoclusters: Insights from DFT + D3 Calculations von Felix, João Paulo Cerqueira, da Silva, Gabriel Reynald, Nagurniak, Glaucio R., C Dias, Alexandre, P Orenha, Renato, Rêgo, Celso R. C., Parreira, Renato L. T., Guedes-Sobrinho, Diego, Piotrowski, Maurício J.

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Relativistic DFT-1/2 Calculations Combined with a Statistical Approach for Electronic and Optical Properties of Mixed Metal Hybrid Perovskites von Guedes-Sobrinho, Diego, Guilhon, Ivan, Marques, Marcelo, K. Teles, Lara

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Influence of electrosynthesis methods in the electrocatalytical and morphological properties of cobalt and nickel hexacyanoferrate films von Rossi, Thais Schroeder, Tenório, Luciane Novaes, Guedes-Sobrinho, Diego, Winnischofer, Herbert, Vidotti, Marcio

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Thermodynamic Stability and Structural Insights for CH3NH3Pb1−xSixI3, CH3NH3Pb1−xGexI3, and CH3NH3Pb1−xSnxI3 Hybrid Perovskite Alloys: A Statistical Approach from First Principles... von Guedes-Sobrinho, Diego, Guilhon, Ivan, Marques, Marcelo, Teles, Lara K.

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Thermodynamic modeling and electronic properties of CsPb1−xSnxI3 as a polymorphic alloy von Araujo, Luis Octavio de, Rêgo, Celso R.C., Wenzel, Wolfgang, Bastos, Carlos Maciel de Oliveira, Piotrowski, Maurício J., Dias, Alexandre C., Guedes-Sobrinho, Diego

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

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Promising TMDC-like optical and excitonic properties of the TiBr 2H monolayer von Batista, André L. de O, Palheta, João Marcos T, Piotrowski, Maurício J, Rêgo, Celso R. C, Guedes-Sobrinho, Diego, Dias, Alexandre C

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Theoretical Exploration of Structural and Excitonic Properties in Black Phosphorus: From First-Principles to a Semi-Empirical Approach von Guedes-Sobrinho, Diego, Caldeira Rêgo, Celso R., Da Silva, Gabriel Reynald, Da Silva, Henrique R., Wenzel, W., Piotrowski, Maurício J., Cavalheiro Dias, Alexandre

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Excitonic properties and solar harvesting performance of Cs2ZnY2X2 as quasi-2D mixed-halide perovskites von Silveira, Danilo Neves, Dias, Alexandre C., Araujo, Luis Octavio de, Queiroz, Marco A.A., Dalmedico, Jônatas Favotto, Bastos, Carlos Maciel de Oliveira, Rêgo, Celso R.C., Piotrowski, Maurício J., Guedes-Sobrinho, Diego

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

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Impact of the Polymorphism and Relativistic Effects on the Electronic Properties of Inorganic Metal Halide Perovskites von Octavio de Araujo, Luis, Rêgo, Celso R. C, Wenzel, W, Sabino, Fernando P, Guedes-Sobrinho, Diego

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